Skip to main content
. 2023 Jul 18;11:1219042. doi: 10.3389/fbioe.2023.1219042

TABLE 3.

Experimental and calculated THz vibrational frequencies and corresponding vibrational modes for Adenosine and Thymidine.

Peaks Main vibrational modes Description
Exp. Cal.
Adenosine
1.96 1.83 Collective vibration D (92.8%), A (2.8%), R (2.7%), L (1.7%)
2.75 2.61 Collective vibration D (93.3%), A (2.0%), R (3.4%), L (1.3%)
3.01 2.83 Collective vibration D (94.3%), A (4.2%), R (1.1%), L (0.4%)
3.33 3.11 Collective vibration D (96.3%), A (1.4%), R (1.6%), L (0.7%)
4.42 4.48 Collective vibration D (95.4%), A (2.0%), R (1.9%), L (0.7%)
5.03 5.33 Collective vibration D (96.9%), A (2.6%), R (0.5%), L (0.0%)
6.21 6.26 Partial vibration D (97.9%), A (1.3%), R (0.8%), L (0.0%)
6.76 6.99 Partial vibration D (98.9%), A (1.1%), R (0.0%), L (0.0%)
8.64 Partial vibration D (83.5%), A (11.2%), R (5%), L (0.3%)
9.81 Partial vibration D (94.2%), A (5.4%), R (0.0%), L (0.4%)
Thymidine
1.34 1.14 Collective vibration D (96.9%), A (1.3%), R (0.9%), L (0.9%)
1.66 1.66 Collective vibration D (98.0%), A (0.0%), R (2.0%), L (0.0%)
2.16 2.13 Collective vibration D (92.7%), A (2.0%), R (3.9%), L (1.4%)
2.54
3.07 3.01 Collective vibration D (97.4%), A (0.8%), R (0.8%), L (1.0%)
3.66 3.36 Collective vibration D (94.4%), A (0.4%), R (4.1%), L (1.1%)
4.65 4.36 Collective vibration D (95.4%), A (0.6%), R (2.9%), L (1.1%)
5.12 4.95 Collective vibration D (93.5%), A (1.5%), R (5.0%), L (0.0%)
5.53 5.27 Collective vibration D (86.2%), A (5.6%), R (6.6%), L (1.6%)
6.08 5.85 Collective vibration D (96.6%), A (1.1%), R (1.8%), L (0.5%)
8.18 7.94 Partial vibration D (92.6%), A (5.1%), R (2.3%), L (0.0%)
8.43 Partial vibration D (97.1%), A (1.1%), R (1.8%), L (0.0%)
8.87 Partial vibration D (92.0%), A (6.5%), R (1.5%), L (0.0%)
9.31 Partial vibration D (94.8%), A (4.1%), R (0.8%), L (0.3%)

D, Out-of-plane bending; A, In-plane bending; R, In-plane stretching; L, Deformation vibration.