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

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-153.422597
Energy at 298.15K 
HF Energy-152.905993
Nuclear repulsion energy75.213918
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 QCISD/6-311G**
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 3131 2988 10.81      
2 A1 1574 1502 3.53      
3 A1 1324 1263 11.41      
4 A1 1187 1133 0.36      
5 A1 915 873 61.79      
6 A2 3208 3061 0.00      
7 A2 1192 1138 0.00      
8 A2 1066 1017 0.00      
9 B1 3222 3074 57.37      
10 B1 1194 1140 5.68      
11 B1 831 793 0.01      
12 B2 3122 2979 36.91      
13 B2 1532 1462 0.35      
14 B2 1172 1118 1.92      
15 B2 876 836 8.80      

Unscaled Zero Point Vibrational Energy (zpe) 12773.3 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 12187.0 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 QCISD/6-311G**
ABC
0.85946 0.73539 0.47241

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.852
C2 0.000 0.736 -0.371
C3 0.000 -0.736 -0.371
H4 0.922 1.271 -0.592
H5 -0.922 1.271 -0.592
H6 -0.922 -1.271 -0.592
H7 0.922 -1.271 -0.592

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.42671.42672.13252.13252.13252.1325
C21.42671.47141.08851.08852.21892.2189
C31.42671.47142.21892.21891.08851.0885
H42.13251.08852.21891.84393.13962.5410
H52.13251.08852.21891.84392.54103.1396
H62.13252.21891.08853.13962.54101.8439
H72.13252.21891.08852.54103.13961.8439

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 58.959 O1 C2 H4 115.297
O1 C2 H5 115.297 O1 C3 C2 58.959
O1 C3 H6 115.297 O1 C3 H7 115.297
C2 O1 C3 62.081 C2 C3 H6 119.429
C2 C3 H7 119.429 C3 C2 H4 119.429
C3 C2 H5 119.429 H4 C2 H5 115.768
H6 C3 H7 115.768
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability