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

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-153.335139
Energy at 298.15K 
HF Energy-152.900134
Nuclear repulsion energy75.812861
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 CID/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 3203 2976 9.53      
2 A1 1619 1504 3.23      
3 A1 1369 1272 16.47      
4 A1 1228 1141 0.49      
5 A1 953 886 74.40      
6 A2 3284 3051 0.00      
7 A2 1229 1142 0.00      
8 A2 1099 1021 0.00      
9 B1 3298 3064 54.67      
10 B1 1231 1144 5.98      
11 B1 853 792 0.06      
12 B2 3192 2966 37.53      
13 B2 1570 1458 0.00      
14 B2 1206 1120 1.86      
15 B2 931 865 9.02      

Unscaled Zero Point Vibrational Energy (zpe) 13131.7 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 12200.6 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 CID/6-311G*
ABC
0.87781 0.74356 0.48033

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.842
C2 0.000 0.731 -0.367
C3 0.000 -0.731 -0.367
H4 0.917 1.265 -0.582
H5 -0.917 1.265 -0.582
H6 -0.917 -1.265 -0.582
H7 0.917 -1.265 -0.582

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.41291.41292.11382.11382.11382.1138
C21.41291.46211.08271.08272.20742.2074
C31.41291.46212.20742.20741.08271.0827
H42.11381.08272.20741.83403.12542.5308
H52.11381.08272.20741.83402.53083.1254
H62.11382.20741.08273.12542.53081.8340
H72.11382.20741.08272.53083.12541.8340

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 58.840 O1 C2 H4 115.138
O1 C2 H5 115.138 O1 C3 C2 58.840
O1 C3 H6 115.138 O1 C3 H7 115.138
C2 O1 C3 62.320 C2 C3 H6 119.570
C2 C3 H7 119.570 C3 C2 H4 119.570
C3 C2 H5 119.570 H4 C2 H5 115.755
H6 C3 H7 115.755
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability