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All results from a given calculation for C2H4O (Ethylene oxide)

using model chemistry: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-153.363653
Energy at 298.15K 
HF Energy-152.876447
Nuclear repulsion energy75.006727
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCD/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3143 3006 8.50      
2 A1 1565 1497 3.83      
3 A1 1326 1268 11.57      
4 A1 1183 1131 0.63      
5 A1 924 884 57.22      
6 A2 3224 3084 0.00      
7 A2 1180 1129 0.00      
8 A2 1053 1008 0.00      
9 B1 3239 3099 51.62      
10 B1 1183 1132 5.39      
11 B1 823 788 0.01      
12 B2 3131 2996 32.42      
13 B2 1511 1446 0.42      
14 B2 1161 1111 0.66      
15 B2 896 857 7.31      

Unscaled Zero Point Vibrational Energy (zpe) 12770.4 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12217.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCD/cc-pVDZ
ABC
0.85860 0.72826 0.47058

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.851
C2 0.000 0.738 -0.369
C3 0.000 -0.738 -0.369
H4 0.929 1.278 -0.596
H5 -0.929 1.278 -0.596
H6 -0.929 -1.278 -0.596
H7 0.929 -1.278 -0.596

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.42601.42602.14212.14212.14212.1421
C21.42601.47691.09791.09792.23152.2315
C31.42601.47692.23152.23151.09791.0979
H42.14211.09792.23151.85813.15962.5555
H52.14211.09792.23151.85812.55553.1596
H62.14212.23151.09793.15962.55551.8581
H72.14212.23151.09792.55553.15961.8581

picture of Ethylene oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C3 58.813 O1 C2 H4 115.537
O1 C2 H5 115.537 O1 C3 C2 58.813
O1 C3 H6 115.537 O1 C3 H7 115.537
C2 O1 C3 62.374 C2 C3 H6 119.422
C2 C3 H7 119.422 C3 C2 H4 119.422
C3 C2 H5 119.422 H4 C2 H5 115.596
H6 C3 H7 115.596
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability