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

using model chemistry: MP4/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-153.420341
Energy at 298.15K 
HF Energy-152.885671
Nuclear repulsion energy74.082603
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 MP4/6-31G*
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 3128 3056        
2 A1 1579 1542        
3 A1 1311 1281        
4 A1 1171 1144        
5 A1 900 879        
6 A2 3205 3131        
7 A2 1198 1171        
8 A2 1051 1027        
9 B1 3220 3145        
10 B1 1172 1145        
11 B1 829 810        
12 B2 3120 3048        
13 B2 1541 1505        
14 B2 1152 1125        
15 B2 847 827        

Unscaled Zero Point Vibrational Energy (zpe) 12711.9 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 12418.3 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 MP4/aug-cc-pVDZ
ABC
0.82003 0.72472 0.45798

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.874
C2 0.000 0.741 -0.384
C3 0.000 -0.741 -0.384
H4 0.932 1.279 -0.594
H5 -0.932 1.279 -0.594
H6 -0.932 -1.279 -0.594
H7 0.932 -1.279 -0.594

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.45981.45982.15892.15892.15892.1589
C21.45981.48101.09711.09712.23442.2344
C31.45981.48102.23442.23441.09711.0971
H42.15891.09712.23441.86483.16572.5582
H52.15891.09712.23441.86482.55823.1657
H62.15892.23441.09713.16572.55821.8648
H72.15892.23441.09712.55823.16571.8648

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 59.517 O1 C2 H4 114.461
O1 C2 H5 114.461 O1 C3 C2 59.517
O1 C3 H6 114.461 O1 C3 H7 114.461
C2 O1 C3 60.966 C2 C3 H6 119.401
C2 C3 H7 119.401 C3 C2 H4 119.401
C3 C2 H5 119.401 H4 C2 H5 116.400
H6 C3 H7 116.400
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability