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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-153.412645
Energy at 298.15K 
HF Energy-152.920121
Nuclear repulsion energy75.230686
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/TZVP
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 3003 11.20 216.37 0.09 0.17
2 A1 1570 1489 2.66 2.21 0.66 0.79
3 A1 1318 1250 9.42 26.27 0.11 0.21
4 A1 1186 1124 0.00 3.58 0.23 0.37
5 A1 899 852 67.48 10.86 0.75 0.86
6 A2 3259 3089 0.00 98.77 0.75 0.86
7 A2 1204 1142 0.00 1.76 0.75 0.86
8 A2 1069 1014 0.00 0.04 0.75 0.86
9 B1 3273 3102 37.11 17.01 0.75 0.86
10 B1 1192 1130 4.01 8.26 0.75 0.86
11 B1 840 796 0.00 5.55 0.75 0.86
12 B2 3161 2997 27.38 10.18 0.75 0.86
13 B2 1539 1459 0.10 5.78 0.75 0.86
14 B2 1173 1112 4.35 2.68 0.75 0.86
15 B2 850 806 9.23 3.64 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12850.7 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 12181.2 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/TZVP
ABC
0.84986 0.74377 0.47235

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.858
C2 0.000 0.731 -0.375
C3 0.000 -0.731 -0.375
H4 0.919 1.262 -0.591
H5 -0.919 1.262 -0.591
H6 -0.919 -1.262 -0.591
H7 0.919 -1.262 -0.591

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43341.43342.13012.13012.13012.1301
C21.43341.46301.08301.08302.20562.2056
C31.43341.46302.20562.20561.08301.0830
H42.13011.08302.20561.83833.12212.5234
H52.13011.08302.20561.83832.52343.1221
H62.13012.20561.08303.12212.52341.8383
H72.13012.20561.08302.52343.12211.8383

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 59.316 O1 C2 H4 114.948
O1 C2 H5 114.948 O1 C3 C2 59.316
O1 C3 H6 114.948 O1 C3 H7 114.948
C2 O1 C3 61.368 C2 C3 H6 119.314
C2 C3 H7 119.314 C3 C2 H4 119.314
C3 C2 H5 119.314 H4 C2 H5 116.144
H6 C3 H7 116.144
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability