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: CCD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/cc-pVTZ
 hartrees
Energy at 0K-153.515619
Energy at 298.15K 
HF Energy-152.926406
Nuclear repulsion energy75.589161
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 CCD/cc-pVTZ
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 3148 2939 11.35      
2 A1 1575 1471 2.50      
3 A1 1331 1242 13.81      
4 A1 1190 1111 0.18      
5 A1 929 867 64.45      
6 A2 3227 3013 0.00      
7 A2 1193 1114 0.00      
8 A2 1072 1001 0.00      
9 B1 3241 3026 37.46      
10 B1 1199 1119 4.80      
11 B1 829 774 0.04      
12 B2 3138 2930 31.46      
13 B2 1532 1431 0.00      
14 B2 1184 1106 0.86      
15 B2 900 840 8.33      

Unscaled Zero Point Vibrational Energy (zpe) 12844.1 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 11992.5 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 CCD/cc-pVTZ
ABC
0.86684 0.74365 0.47714

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.848
C2 0.000 0.732 -0.369
C3 0.000 -0.732 -0.369
H4 0.917 1.263 -0.588
H5 -0.917 1.263 -0.588
H6 -0.917 -1.263 -0.588
H7 0.917 -1.263 -0.588

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.42051.42052.12122.12122.12122.1212
C21.42051.46351.08231.08232.20602.2060
C31.42051.46352.20602.20601.08231.0823
H42.12121.08232.20601.83483.12122.5250
H52.12121.08232.20601.83482.52503.1212
H62.12122.20601.08233.12122.52501.8348
H72.12122.20601.08232.52503.12121.8348

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 58.995 O1 C2 H4 115.226
O1 C2 H5 115.226 O1 C3 C2 58.995
O1 C3 H6 115.226 O1 C3 H7 115.226
C2 O1 C3 62.011 C2 C3 H6 119.368
C2 C3 H7 119.368 C3 C2 H4 119.368
C3 C2 H5 119.368 H4 C2 H5 115.911
H6 C3 H7 115.911
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability