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

using model chemistry: CID/3-21G*

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/3-21G*
 hartrees
Energy at 0K-152.294487
Energy at 298.15K 
HF Energy-151.999354
Nuclear repulsion energy73.221248
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/3-21G*
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 3209 2986 1.62      
2 A1 1616 1504 0.00      
3 A1 1253 1166 7.66      
4 A1 1178 1096 3.83      
5 A1 846 787 25.52      
6 A2 3283 3054 0.00      
7 A2 1235 1149 0.00      
8 A2 1034 962 0.00      
9 B1 3301 3071 34.65      
10 B1 1153 1073 2.18      
11 B1 871 810 0.01      
12 B2 3195 2973 17.39      
13 B2 1597 1486 0.03      
14 B2 1179 1097 12.04      
15 B2 824 767 1.66      

Unscaled Zero Point Vibrational Energy (zpe) 12886.5 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 11990.9 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/3-21G*
ABC
0.78018 0.72489 0.44278

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.903
C2 0.000 0.745 -0.395
C3 0.000 -0.745 -0.395
H4 0.918 1.272 -0.622
H5 -0.918 1.272 -0.622
H6 -0.918 -1.272 -0.622
H7 0.918 -1.272 -0.622

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.49691.49692.18782.18782.18782.1878
C21.49691.49091.08221.08222.22802.2280
C31.49691.49092.22802.22801.08221.0822
H42.18781.08222.22801.83553.13712.5441
H52.18781.08222.22801.83552.54413.1371
H62.18782.22801.08223.13712.54411.8355
H72.18782.22801.08222.54413.13711.8355

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 60.132 O1 C2 H4 115.108
O1 C2 H5 115.108 O1 C3 C2 60.132
O1 C3 H6 115.108 O1 C3 H7 115.108
C2 O1 C3 59.736 C2 C3 H6 119.116
C2 C3 H7 119.116 C3 C2 H4 119.116
C3 C2 H5 119.116 H4 C2 H5 116.000
H6 C3 H7 116.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability