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

using model chemistry: CCD/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 CCD/6-31+G**
 hartrees
Energy at 0K-153.365992
Energy at 298.15K 
HF Energy-152.877247
Nuclear repulsion energy75.166545
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 CCD/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 3197 3012 11.34      
2 A1 1598 1506 4.23      
3 A1 1334 1257 10.45      
4 A1 1208 1138 0.64      
5 A1 924 871 73.98      
6 A2 3280 3091 0.00      
7 A2 1212 1142 0.00      
8 A2 1075 1013 0.00      
9 B1 3294 3104 40.74      
10 B1 1196 1127 5.10      
11 B1 841 793 0.08      
12 B2 3188 3004 30.57      
13 B2 1557 1468 0.44      
14 B2 1196 1127 0.96      
15 B2 890 838 7.60      

Unscaled Zero Point Vibrational Energy (zpe) 12994.5 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 12244.7 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 CCD/6-31+G**
ABC
0.85298 0.73896 0.47104

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.856
C2 0.000 0.734 -0.375
C3 0.000 -0.734 -0.375
H4 0.918 1.268 -0.589
H5 -0.918 1.268 -0.589
H6 -0.918 -1.268 -0.589
H7 0.918 -1.268 -0.589

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43311.43312.13072.13072.13072.1307
C21.43311.46811.08331.08332.21322.2132
C31.43311.46812.21322.21321.08331.0833
H42.13071.08332.21321.83513.13112.5370
H52.13071.08332.21321.83512.53703.1311
H62.13072.21321.08333.13112.53701.8351
H72.13072.21321.08332.53703.13111.8351

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 59.189 O1 C2 H4 115.007
O1 C2 H5 115.007 O1 C3 C2 59.189
O1 C3 H6 115.007 O1 C3 H7 115.007
C2 O1 C3 61.623 C2 C3 H6 119.561
C2 C3 H7 119.561 C3 C2 H4 119.561
C3 C2 H5 119.561 H4 C2 H5 115.774
H6 C3 H7 115.774
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability