return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: QCISD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-153.328505
Energy at 298.15K 
HF Energy-152.865245
Nuclear repulsion energy74.981120
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/6-31G*
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 3142 2992 10.10      
2 A1 1591 1515 3.11      
3 A1 1328 1265 9.49      
4 A1 1191 1134 0.15      
5 A1 920 876 58.90      
6 A2 3215 3062 0.00      
7 A2 1206 1149 0.00      
8 A2 1063 1012 0.00      
9 B1 3229 3075 54.93      
10 B1 1186 1130 2.86      
11 B1 836 796 0.04      
12 B2 3133 2983 34.91      
13 B2 1548 1474 0.83      
14 B2 1169 1114 2.39      
15 B2 877 835 10.39      

Unscaled Zero Point Vibrational Energy (zpe) 12817.0 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 12205.6 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 QCISD/6-31G*
ABC
0.84831 0.73604 0.46915

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.859
C2 0.000 0.734 -0.374
C3 0.000 -0.734 -0.374
H4 0.921 1.274 -0.594
H5 -0.921 1.274 -0.594
H6 -0.921 -1.274 -0.594
H7 0.921 -1.274 -0.594

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43491.43492.14102.14102.14102.1410
C21.43491.46821.09051.09052.22072.2207
C31.43491.46822.22072.22071.09051.0905
H42.14101.09052.22071.84263.14512.5489
H52.14101.09052.22071.84262.54893.1451
H62.14102.22071.09053.14512.54891.8426
H72.14102.22071.09052.54893.14511.8426

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 59.228 O1 C2 H4 115.271
O1 C2 H5 115.271 O1 C3 C2 59.228
O1 C3 H6 115.271 O1 C3 H7 115.271
C2 O1 C3 61.545 C2 C3 H6 119.702
C2 C3 H7 119.702 C3 C2 H4 119.702
C3 C2 H5 119.702 H4 C2 H5 115.311
H6 C3 H7 115.311
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability