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

using model chemistry: MP3/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/cc-pVTZ
 hartrees
Energy at 0K-153.515752
Energy at 298.15K 
HF Energy-152.926494
Nuclear repulsion energy75.640354
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 MP3/cc-pVTZ
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 3165 2990 10.71      
2 A1 1576 1489 2.38      
3 A1 1330 1257 14.65      
4 A1 1190 1125 0.12      
5 A1 932 880 63.89      
6 A2 3246 3066 0.00      
7 A2 1193 1127 0.00      
8 A2 1075 1015 0.00      
9 B1 3260 3080 36.32      
10 B1 1203 1137 5.03      
11 B1 830 784 0.04      
12 B2 3156 2982 30.03      
13 B2 1534 1449 0.00      
14 B2 1182 1117 0.86      
15 B2 905 855 7.75      

Unscaled Zero Point Vibrational Energy (zpe) 12888.1 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 12175.4 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 MP3/cc-pVTZ
ABC
0.86969 0.74315 0.47767

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.847
C2 0.000 0.733 -0.368
C3 0.000 -0.733 -0.368
H4 0.917 1.261 -0.588
H5 -0.917 1.261 -0.588
H6 -0.917 -1.261 -0.588
H7 0.917 -1.261 -0.588

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.41881.41882.11922.11922.11922.1192
C21.41881.46531.08091.08092.20562.2056
C31.41881.46532.20562.20561.08091.0809
H42.11921.08092.20561.83353.11862.5227
H52.11921.08092.20561.83352.52273.1186
H62.11922.20561.08093.11862.52271.8335
H72.11922.20561.08092.52273.11861.8335

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 58.911 O1 C2 H4 115.275
O1 C2 H5 115.275 O1 C3 C2 58.911
O1 C3 H6 115.275 O1 C3 H7 115.275
C2 O1 C3 62.178 C2 C3 H6 119.283
C2 C3 H7 119.283 C3 C2 H4 119.283
C3 C2 H5 119.283 H4 C2 H5 116.013
H6 C3 H7 116.013
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability