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

using model chemistry: QCISD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-153.361235
Energy at 298.15K 
HF Energy-152.872491
Nuclear repulsion energy75.127052
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 QCISD/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3181 2994 11.20      
2 A1 1605 1511 4.11      
3 A1 1332 1254 8.07      
4 A1 1201 1131 0.80      
5 A1 923 868 56.00      
6 A2 3258 3067 0.00      
7 A2 1212 1141 0.00      
8 A2 1071 1009 0.00      
9 B1 3273 3081 58.20      
10 B1 1193 1123 3.69      
11 B1 839 790 0.18      
12 B2 3171 2985 37.57      
13 B2 1562 1470 1.99      
14 B2 1180 1111 1.77      
15 B2 879 828 9.99      

Unscaled Zero Point Vibrational Energy (zpe) 12939.6 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 12181.3 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 QCISD/6-31G**
ABC
0.85079 0.73945 0.47034

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.858
C2 0.000 0.734 -0.374
C3 0.000 -0.734 -0.374
H4 0.916 1.270 -0.595
H5 -0.916 1.270 -0.595
H6 -0.916 -1.270 -0.595
H7 0.916 -1.270 -0.595

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43361.43362.13632.13632.13632.1363
C21.43361.46701.08461.08462.21402.2140
C31.43361.46702.21402.21401.08461.0846
H42.13631.08462.21401.83273.13182.5395
H52.13631.08462.21401.83272.53953.1318
H62.13632.21401.08463.13182.53951.8327
H72.13632.21401.08462.53953.13181.8327

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 59.226 O1 C2 H4 115.365
O1 C2 H5 115.365 O1 C3 C2 59.226
O1 C3 H6 115.365 O1 C3 H7 115.365
C2 O1 C3 61.548 C2 C3 H6 119.632
C2 C3 H7 119.632 C3 C2 H4 119.632
C3 C2 H5 119.632 H4 C2 H5 115.323
H6 C3 H7 115.323
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability