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. 2026 Apr 21;37(4):1703–1718. doi: 10.1007/s11224-026-02730-8

Table 10.

The A-A’ atomic energy terms of CH2 groups in various environments (kJ/mol). Method: 2PDM-M/CCSD(T)/uncontracted 6–31 + G(d, p). Grid is (15,15)

Molecule C H H sum C H H sum
C3H8 (asym) 99.1 32.5 32.5 164.0 0.0 0.0 0.0 0.0
C3H8 (sym) 99.6 32.5 32.5 164.5 0.5 0.0 0.0 0.5
C4H10 101.4 32.7 32.7 166.8 2.3 0.2 0.2 2.8
C2H5NH2 102.0 32.7 33.2 167.9 3.0 0.2 0.7 3.9
CH3CH2CH2NH2 104.1 32.9 33.4 170.4 5.1 0.5 0.9 6.4
CH3CH2CH2NH2 101.5 32.7 32.8 167.0 2.4 0.2 0.4 3.0
C2H5OH 104.6 33.1 33.1 170.7 5.6 0.6 0.6 6.8
CH3CH2CH2OH 106.7 33.3 33.3 173.3 7.7 0.8 0.8 9.3
CH3CH2CH2OH 100.8 32.5 32.5 165.8 1.7 0.1 0.1 1.8
CH2O 122.6 31.8 31.8 186.2 23.5 −0.7 −0.7 22.2
C2H5CHO 106.6 34.0 34.0 174.7 7.6 1.6 1.6 10.7
CH3CH2CH2CHO 101.8 33.0 33.0 167.9 2.8 0.6 0.6 3.9
CH3CH2CH2CHO 108.0 34.2 34.2 176.3 8.9 1.7 1.7 12.4
C2H4 117.8 32.1 32.1 182.0 18.8 −0.4 −0.4 18.0
CH2NH 119.6 32.3 32.8 184.7 20.5 −0.1 0.3 20.7
C2H5OCH3 106.9 33.3 33.3 173.5 7.8 0.9 0.9 9.5
C2H5CO2− 111.3 35.5 36.1 182.8 12.2 3.0 3.6 18.9
C2H5CO2H 106.8 34.1 34.1 175.0 7.8 1.6 1.6 11.0
C2H5C ≡ CH 107.3 34.5 34.5 176.3 8.2 2.1 2.1 12.3
CH3CH2CH2C ≡ CH 103.4 34.4 33.6 171.4 4.4 2.0 1.1 7.4
CH3CH2CH2C ≡ CH 111.0 35.4 34.8 181.2 11.9 3.0 2.3 17.2
CH3C ≡ CC2H5 107.7 34.8 34.8 177.4 8.7 2.4 2.4 13.4
CH3COC2H5 107.9 34.4 34.2 176.5 8.8 2.0 1.7 12.5
CHOCH2OH 112.5 34.5 34.5 181.6 13.4 2.1 2.1 17.6
CH3C(H)NC2H5 109.3 35.1 34.1 178.4 10.2 2.6 1.6 14.4
Average (SD) 107.2 (6.0) 33.5 (1.1) 33.5 (1.0) 174.2 (6.4) 8.5 (5.8) 1.1 (1.1) 1.1 (1.0) 10.7 (6.2)

Average (SD)

exclude CH2O and C3H8

 107.2 (4.9) 33.7 (1.0) 33.7 (0.9) 174.6 (5.6) 8.2 (4.9) 1.3 (1.0) 1.2 (0.9) 10.6 (5.6)