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

using model chemistry: MP2/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 MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-153.374984
Energy at 298.15K 
HF Energy-152.886754
Nuclear repulsion energy74.383201
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/aug-cc-pVDZ
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 3156 3027 14.46 231.78 0.06 0.12
2 A1 1532 1469 1.53 3.26 0.23 0.38
3 A1 1295 1242 10.24 31.23 0.10 0.19
4 A1 1135 1089 0.78 5.44 0.12 0.22
5 A1 880 844 68.93 8.86 0.73 0.85
6 A2 3252 3118 0.00 98.54 0.75 0.86
7 A2 1166 1118 0.00 0.86 0.75 0.86
8 A2 1032 989 0.00 0.01 0.75 0.86
9 B1 3266 3133 27.60 19.47 0.75 0.86
10 B1 1147 1100 3.37 3.01 0.75 0.86
11 B1 813 779 0.20 2.51 0.75 0.86
12 B2 3148 3019 25.83 9.18 0.75 0.86
13 B2 1496 1434 0.07 2.90 0.75 0.86
14 B2 1146 1099 0.18 0.17 0.75 0.86
15 B2 810 777 7.62 4.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12636.3 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 12118.2 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/aug-cc-pVDZ
ABC
0.82668 0.73052 0.46190

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.870
C2 0.000 0.738 -0.382
C3 0.000 -0.738 -0.382
H4 0.930 1.273 -0.593
H5 -0.930 1.273 -0.593
H6 -0.930 -1.273 -0.593
H7 0.930 -1.273 -0.593

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.45341.45342.15072.15072.15072.1507
C21.45341.47521.09351.09352.22522.2252
C31.45341.47522.22522.22521.09351.0935
H42.15071.09352.22521.85983.15292.5460
H52.15071.09352.22521.85982.54603.1529
H62.15072.22521.09353.15292.54601.8598
H72.15072.22521.09352.54603.15291.8598

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 59.502 O1 C2 H4 114.490
O1 C2 H5 114.490 O1 C3 C2 59.502
O1 C3 H6 114.490 O1 C3 H7 114.490
C2 O1 C3 60.997 C2 C3 H6 119.316
C2 C3 H7 119.316 C3 C2 H4 119.316
C3 C2 H5 119.316 H4 C2 H5 116.505
H6 C3 H7 116.505
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability