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All results from a given calculation for C3H3N (acrylonitrile)

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 CS 1A'
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-170.347025
Energy at 298.15K-170.349367
Nuclear repulsion energy89.619318
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
4/u)
Dep P Dep U
1 A' 3338 3142 4.27      
2 A' 3271 3079 1.66      
3 A' 3238 3048 1.23      
4 A' 2338 2201 1.66      
5 A' 1720 1619 0.85      
6 A' 1487 1400 3.26      
7 A' 1351 1271 0.63      
8 A' 1133 1067 2.52      
9 A' 892 839 1.44      
10 A' 569 536 0.04      
11 A' 233 219 3.20      
12 A" 1010 951 31.06      
13 A" 976 919 21.24      
14 A" 691 651 9.43      
15 A" 338 318 0.83      

Unscaled Zero Point Vibrational Energy (zpe) 11291.3 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 10629.6 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 QCISD/6-31G**
ABC
1.64914 0.16385 0.14904

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability