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

using model chemistry: B2PLYP=FULLultrafine/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/3-21G
 hartrees
Energy at 0K-152.716612
Energy at 298.15K 
HF Energy-152.610986
Nuclear repulsion energy72.949595
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 B2PLYP=FULLultrafine/3-21G
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 3167 3167 3.40 164.75 0.10 0.18
2 A1 1589 1589 0.04 7.46 0.73 0.84
3 A1 1225 1225 6.22 14.70 0.11 0.20
4 A1 1136 1136 6.82 8.98 0.31 0.48
5 A1 816 816 22.74 10.65 0.73 0.84
6 A2 3244 3244 0.00 93.53 0.75 0.86
7 A2 1213 1213 0.00 6.30 0.75 0.86
8 A2 1001 1001 0.00 0.00 0.75 0.86
9 B1 3263 3263 39.87 12.81 0.75 0.86
10 B1 1116 1116 0.75 19.03 0.75 0.86
11 B1 851 851 0.05 11.52 0.75 0.86
12 B2 3157 3157 21.25 7.36 0.75 0.86
13 B2 1572 1572 0.07 5.96 0.75 0.86
14 B2 1138 1138 15.05 3.09 0.75 0.86
15 B2 768 768 4.32 7.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12627.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12627.6 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 B2PLYP=FULLultrafine/3-21G
ABC
0.76618 0.72682 0.43911

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G An error occurred on the server when processing the URL. Please contact the system administrator.

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