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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-153.359555
Energy at 298.15K 
HF Energy-152.876707
Nuclear repulsion energy75.004608
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 MP2=FULL/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 3208 3013 11.77 192.51 0.10 0.18
2 A1 1589 1492 3.50 3.24 0.53 0.69
3 A1 1325 1245 8.92 28.36 0.12 0.21
4 A1 1185 1113 0.04 4.49 0.11 0.19
5 A1 906 851 74.22 11.04 0.74 0.85
6 A2 3301 3100 0.00 98.83 0.75 0.86
7 A2 1209 1136 0.00 2.70 0.75 0.86
8 A2 1066 1001 0.00 0.10 0.75 0.86
9 B1 3314 3112 33.01 20.39 0.75 0.86
10 B1 1182 1110 3.47 5.67 0.75 0.86
11 B1 842 791 0.14 3.97 0.75 0.86
12 B2 3200 3006 26.00 9.66 0.75 0.86
13 B2 1554 1460 0.25 5.79 0.75 0.86
14 B2 1182 1110 1.76 1.41 0.75 0.86
15 B2 854 802 8.03 5.24 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12957.8 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 12170.0 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 MP2=FULL/6-31+G**
ABC
0.84118 0.74244 0.46878

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.863
C2 0.000 0.732 -0.379
C3 0.000 -0.732 -0.379
H4 0.917 1.265 -0.591
H5 -0.917 1.265 -0.591
H6 -0.917 -1.265 -0.591
H7 0.917 -1.265 -0.591

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.44171.44172.13462.13462.13462.1346
C21.44171.46421.08191.08192.20782.2078
C31.44171.46422.20782.20781.08191.0819
H42.13461.08192.20781.83483.12502.5296
H52.13461.08192.20781.83482.52963.1250
H62.13462.20781.08193.12502.52961.8348
H72.13462.20781.08192.52963.12501.8348

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 59.483 O1 C2 H4 114.779
O1 C2 H5 114.779 O1 C3 C2 59.483
O1 C3 H6 114.779 O1 C3 H7 114.779
C2 O1 C3 61.034 C2 C3 H6 119.498
C2 C3 H7 119.498 C3 C2 H4 119.498
C3 C2 H5 119.498 H4 C2 H5 115.980
H6 C3 H7 115.980
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability