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

using model chemistry: MP2/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pCVTZ
 hartrees
Energy at 0K-153.507312
Energy at 298.15K-153.512006
Nuclear repulsion energy75.342025
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 MP2/cc-pCVTZ
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 3157 3009 11.87      
2 A1 1556 1483 1.65      
3 A1 1313 1252 11.02      
4 A1 1156 1102 0.35      
5 A1 909 866 60.09      
6 A2 3247 3095 0.00      
7 A2 1184 1129 0.00      
8 A2 1058 1009 0.00      
9 B1 3261 3108 30.80      
10 B1 1179 1124 3.33      
11 B1 826 787 0.03      
12 B2 3150 3002 27.62      
13 B2 1522 1451 0.00      
14 B2 1160 1105 1.57      
15 B2 858 818 8.71      

Unscaled Zero Point Vibrational Energy (zpe) 12767.8 cm-1
Scaled (by 0.9532) Zero Point Vibrational Energy (zpe) 12170.3 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 MP2/cc-pCVTZ
ABC
0.85246 0.74582 0.47380

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.857
C2 0.000 0.731 -0.374
C3 0.000 -0.731 -0.374
H4 0.918 1.259 -0.592
H5 -0.918 1.259 -0.592
H6 -0.918 -1.259 -0.592
H7 0.918 -1.259 -0.592

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43101.43102.12732.12732.12732.1273
C21.43101.46141.08151.08152.20212.2021
C31.43101.46142.20212.20211.08151.0815
H42.12731.08152.20211.83653.11652.5179
H52.12731.08152.20211.83652.51793.1165
H62.12732.20211.08153.11652.51791.8365
H72.12732.20211.08152.51793.11651.8365

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 59.295 O1 C2 H4 114.997
O1 C2 H5 114.997 O1 C3 C2 59.295
O1 C3 H6 114.997 O1 C3 H7 114.997
C2 O1 C3 61.409 C2 C3 H6 119.238
C2 C3 H7 119.238 C3 C2 H4 119.238
C3 C2 H5 119.238 H4 C2 H5 116.214
H6 C3 H7 116.214
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability