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All results from a given calculation for C3H4N2 (2H-Imidazole)

using model chemistry: LSDA/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-224.891371
Energy at 298.15K-224.897321
HF Energy-224.891371
Nuclear repulsion energy167.184130
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 LSDA/6-31G(2df,p)
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 3151 3100 11.74      
2 A1 2978 2930 2.10      
3 A1 1702 1675 15.75      
4 A1 1374 1352 0.05      
5 A1 1287 1267 45.79      
6 A1 1245 1225 5.03      
7 A1 1033 1016 1.92      
8 A1 912 897 13.18      
9 A2 1081 1064 0.00      
10 A2 899 884 0.00      
11 A2 544 536 0.00      
12 B1 3015 2966 4.92      
13 B1 946 931 15.22      
14 B1 796 784 2.74      
15 B1 376 370 40.02      
16 B2 3136 3085 4.66      
17 B2 1770 1742 0.00      
18 B2 1345 1323 29.91      
19 B2 1175 1157 0.04      
20 B2 1052 1035 18.84      
21 B2 910 895 87.90      

Unscaled Zero Point Vibrational Energy (zpe) 15363.4 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 15117.6 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 LSDA/6-31G(2df,p)
ABC
0.36433 0.30639 0.17189

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C2v

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