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: CCSD=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD=FULL/TZVP
 hartrees
Energy at 0K-153.488524
Energy at 298.15K 
HF Energy-152.920594
Nuclear repulsion energy75.404103
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 CCSD=FULL/TZVP
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 3150 2985 11.54      
2 A1 1580 1498 3.44      
3 A1 1324 1255 10.50      
4 A1 1204 1141 0.78      
5 A1 911 863 67.82      
6 A2 3230 3061        
7 A2 1207 1143        
8 A2 1078 1021        
9 B1 3244 3074 45.80      
10 B1 1203 1140 5.26      
11 B1 840 796 0.00      
12 B2 3142 2977 32.85      
13 B2 1544 1463 0.22      
14 B2 1187 1125 2.86      
15 B2 876 830 8.72      

Unscaled Zero Point Vibrational Energy (zpe) 12859.7 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 12184.5 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 CCSD=FULL/TZVP
ABC
0.86059 0.74172 0.47462

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.852
C2 0.000 0.733 -0.371
C3 0.000 -0.733 -0.371
H4 0.918 1.265 -0.590
H5 -0.918 1.265 -0.590
H6 -0.918 -1.265 -0.590
H7 0.918 -1.265 -0.590

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.42561.42562.12612.12612.12612.1261
C21.42561.46511.08361.08362.20922.2092
C31.42561.46512.20922.20921.08361.0836
H42.12611.08362.20921.83653.12602.5297
H52.12611.08362.20921.83652.52973.1260
H62.12612.20921.08363.12602.52971.8365
H72.12612.20921.08362.52973.12601.8365

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 59.080 O1 C2 H4 115.165
O1 C2 H5 115.165 O1 C3 C2 59.080
O1 C3 H6 115.165 O1 C3 H7 115.165
C2 O1 C3 61.841 C2 C3 H6 119.423
C2 C3 H7 119.423 C3 C2 H4 119.423
C3 C2 H5 119.423 H4 C2 H5 115.862
H6 C3 H7 115.862
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability