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

using model chemistry: MP3=FULL/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 MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-153.561416
Energy at 298.15K 
HF Energy-152.926857
Nuclear repulsion energy75.903994
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 MP3=FULL/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 3185 2970 10.75      
2 A1 1587 1480 2.40      
3 A1 1342 1252 14.98      
4 A1 1199 1118 0.15      
5 A1 940 876 63.92      
6 A2 3248 3029 0.00      
7 A2 1198 1118 0.00      
8 A2 1084 1011 0.00      
9 B1 3263 3043 35.30      
10 B1 1215 1133 5.05      
11 B1 836 779 0.04      
12 B2 3175 2961 29.57      
13 B2 1546 1442 0.01      
14 B2 1192 1112 0.99      
15 B2 911 850 7.79      

Unscaled Zero Point Vibrational Energy (zpe) 12960.0 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 12086.5 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 MP3=FULL/cc-pVTZ
ABC
0.87525 0.74867 0.48098

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.844
C2 0.000 0.730 -0.367
C3 0.000 -0.730 -0.367
H4 0.914 1.256 -0.588
H5 -0.914 1.256 -0.588
H6 -0.914 -1.256 -0.588
H7 0.914 -1.256 -0.588

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.41401.41402.11242.11242.11242.1124
C21.41401.46041.07681.07682.19702.1970
C31.41401.46042.19702.19701.07681.0768
H42.11241.07682.19701.82713.10562.5112
H52.11241.07682.19701.82712.51123.1056
H62.11242.19701.07683.10562.51121.8271
H72.11242.19701.07682.51123.10561.8271

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 58.909 O1 C2 H4 115.336
O1 C2 H5 115.336 O1 C3 C2 58.909
O1 C3 H6 115.336 O1 C3 H7 115.336
C2 O1 C3 62.183 C2 C3 H6 119.205
C2 C3 H7 119.205 C3 C2 H4 119.205
C3 C2 H5 119.205 H4 C2 H5 116.066
H6 C3 H7 116.066
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability