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

using model chemistry: MP3/daug-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 MP3/daug-cc-pVDZ
 hartrees
Energy at 0K-153.395438
Energy at 298.15K 
HF Energy-152.888468
Nuclear repulsion energy74.733873
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/daug-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 3153 3153 12.90      
2 A1 1547 1547 2.51      
3 A1 1306 1306 12.61      
4 A1 1156 1156 0.07      
5 A1 906 906 70.01      
6 A2 3241 3241 0.00      
7 A2 1170 1170 0.00      
8 A2 1049 1049 0.00      
9 B1 3256 3256 34.68      
10 B1 1170 1170 5.54      
11 B1 812 812 0.18      
12 B2 3145 3145 29.36      
13 B2 1505 1505 0.01      
14 B2 1157 1157 0.09      
15 B2 862 862 7.60      

Unscaled Zero Point Vibrational Energy (zpe) 12717.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12717.8 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/daug-cc-pVDZ
ABC
0.84655 0.72743 0.46644

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.858
C2 0.000 0.740 -0.375
C3 0.000 -0.740 -0.375
H4 0.928 1.275 -0.592
H5 -0.928 1.275 -0.592
H6 -0.928 -1.275 -0.592
H7 0.928 -1.275 -0.592

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43821.43822.14242.14242.14242.1424
C21.43821.48011.09311.09312.22942.2294
C31.43821.48012.22942.22941.09311.0931
H42.14241.09312.22941.85643.15462.5505
H52.14241.09312.22941.85642.55053.1546
H62.14242.22941.09313.15462.55051.8564
H72.14242.22941.09312.55053.15461.8564

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 59.029 O1 C2 H4 114.957
O1 C2 H5 114.957 O1 C3 C2 59.029
O1 C3 H6 114.957 O1 C3 H7 114.957
C2 O1 C3 61.941 C2 C3 H6 119.314
C2 C3 H7 119.314 C3 C2 H4 119.314
C3 C2 H5 119.314 H4 C2 H5 116.230
H6 C3 H7 116.230
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability