. 2020 Sep 18;5(38):24513–24519. doi: 10.1021/acsomega.0c02969

Table 1. Electronic States (ES); Point Groups (PG); Smallest Frequencies Freq (in cm^–1); Wiberg Bond Indexes (WBI); Total Wiberg Bond Indexes (tWBI), and NBO Charges by Atoms Q_NBO,^a Occupations Valence Orbitals of Central Oxygen Atoms in 1–6.

properties	1	2	3	4	5	6
ES	¹A₁	¹A₁	¹A₁	¹A₁	¹A₁	¹A₁
PG	D_2d	D_2d	D_2d	D_2d	D_2d	D_2d
freq	170.6	127.7	180.8	121.2i	215.6i	219.2i
WBI_O1–B2	0.3321	0.3414	0.3510	0.3589	0.3641	0.3697
WBI_B2–C3	0.8473	0.9652	0.9705	0.8392	0.8602	0.8689
WBI_C3–C4	0.9652	0.9821	0.9681	0.9736	0.9739	0.9704
WBI_C3–X5	0.8654	0.5146	0.5195	0.9976	0.9540	0.8818
WBI_C4–C4′	0.9775	0.9967	0.9518	0.9739	0.9730	0.9762
WBI_{B2···B2′}	0.1803	0.1849	0.1791	0.2582	0.2559	0.2513
WBI_{B2···B2″}	0.0704	0.0635	0.0580	0.1545	0.1519	0.1544
tWBI_O1	1.5880	1.6404	1.6659	1.6748	1.6949	1.7094
tWBI_B2	2.9703	3.1151	3.1134	2.9739	3.0230	3.0256
tWBI_C3	3.7330	3.5705	3.5489	3.8342	3.8300	3.7673
tWBI_C4	3.9979	4.0103	3.9984	3.9925	3.9901	3.9844
tWBI_X5	3.1483	2.1932	1.4516	3.9421	2.9703	1.9890
Q_NBO,O1	–1.1421	–1.1052	–1.0767	–1.1489	–1.1267	–1.1166
Q_NBO,B2	0.9731	0.7933	0.7905	0.9584	0.8896	0.8799
Q_NBO,C3	–0.8974	–1.0911	–1.0905	–0.6015	–0.3935	–0.2227
Q_NBO,C4	–0.1633	–0.2007	–0.1994	–0.1758	–0.1852	–0.2238
Q_NBO,X5	0.5949	1.5207	1.1491	–0.3279	–0.6352	–0.5828
Q_ptO-2s	1.5730	1.5694	1.5677	1.5671	1.5691	1.5701
Q_{ptO-2p_z}	1.9551	1.9508	1.9529	1.9563	1.9570	1.9571
Q_{ptO-2p_x}	1.7872	1.7739	1.7619	1.7781	1.7682	1.7627
Q_{ptO-2p_y}	1.7872	1.7739	1.7619	1.7781	1.7682	1.7627

Labels of atoms of 1–6 given in Figure 1.

Table 1. Electronic States (ES); Point Groups (PG); Smallest Frequencies Freq (in cm–1); Wiberg Bond Indexes (WBI); Total Wiberg Bond Indexes (tWBI), and NBO Charges by Atoms QNBO,a Occupations Valence Orbitals of Central Oxygen Atoms in 1–6.