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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31+G**
 hartrees
Energy at 0K-153.385347
Energy at 298.15K 
HF Energy-152.876245
Nuclear repulsion energy74.801144
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(T)/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 3168 3040        
2 A1 1577 1513        
3 A1 1307 1254        
4 A1 1180 1133        
5 A1 894 858        
6 A2 3251 3120        
7 A2 1198 1150        
8 A2 1058 1015        
9 B1 3264 3132        
10 B1 1174 1127        
11 B1 830 797        
12 B2 3160 3032        
13 B2 1542 1480        
14 B2 1173 1125        
15 B2 841 807        

Unscaled Zero Point Vibrational Energy (zpe) 12808.4 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 12290.9 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 CCSD(T)/6-31+G**
ABC
0.84028 0.73537 0.46607

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.864
C2 0.000 0.736 -0.378
C3 0.000 -0.736 -0.378
H4 0.919 1.271 -0.592
H5 -0.919 1.271 -0.592
H6 -0.919 -1.271 -0.592
H7 0.919 -1.271 -0.592

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.44361.44362.14052.14052.14052.1405
C21.44361.47201.08531.08532.21822.2182
C31.44361.47202.21822.21821.08531.0853
H42.14051.08532.21821.83893.13782.5425
H52.14051.08532.21821.83892.54253.1378
H62.14052.21821.08533.13782.54251.8389
H72.14052.21821.08532.54253.13781.8389

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 59.347 O1 C2 H4 114.914
O1 C2 H5 114.914 O1 C3 C2 59.347
O1 C3 H6 114.914 O1 C3 H7 114.914
C2 O1 C3 61.306 C2 C3 H6 119.552
C2 C3 H7 119.552 C3 C2 H4 119.552
C3 C2 H5 119.552 H4 C2 H5 115.821
H6 C3 H7 115.821
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability