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

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-153.371320
Energy at 298.15K 
HF Energy-152.876828
Nuclear repulsion energy75.005040
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/6-31+G**
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 3184 3010 13.21      
2 A1 1592 1505 4.57      
3 A1 1325 1252 9.28      
4 A1 1195 1130 0.55      
5 A1 910 860 74.66      
6 A2 3265 3087 0.00      
7 A2 1207 1141 0.00      
8 A2 1069 1010 0.00      
9 B1 3279 3100 44.49      
10 B1 1186 1121 4.26      
11 B1 837 792 0.05      
12 B2 3176 3002 33.80      
13 B2 1553 1468 0.69      
14 B2 1189 1124 1.12      
15 B2 863 816 8.55      

Unscaled Zero Point Vibrational Energy (zpe) 12914.3 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 12209.2 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/6-31+G**
ABC
0.84635 0.73830 0.46882

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.860
C2 0.000 0.734 -0.377
C3 0.000 -0.734 -0.377
H4 0.918 1.270 -0.590
H5 -0.918 1.270 -0.590
H6 -0.918 -1.270 -0.590
H7 0.918 -1.270 -0.590

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43831.43832.13522.13522.13522.1352
C21.43831.46831.08411.08412.21452.2145
C31.43831.46832.21452.21451.08411.0841
H42.13521.08412.21451.83593.13372.5396
H52.13521.08412.21451.83592.53963.1337
H62.13522.21451.08413.13372.53961.8359
H72.13522.21451.08412.53963.13371.8359

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 59.308 O1 C2 H4 114.943
O1 C2 H5 114.943 O1 C3 C2 59.308
O1 C3 H6 114.943 O1 C3 H7 114.943
C2 O1 C3 61.384 C2 C3 H6 119.611
C2 C3 H7 119.611 C3 C2 H4 119.611
C3 C2 H5 119.611 H4 C2 H5 115.722
H6 C3 H7 115.722
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability