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	hartrees
Energy at 0K	-223.145973
Energy at 298.15K	-223.151625
HF Energy	-223.145973
Nuclear repulsion energy	163.688347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3491	3090	13.50
2	A₁	3329	2946	31.86
3	A₁	1787	1581	8.74
4	A₁	1520	1345	15.96
5	A₁	1407	1245	5.67
6	A₁	1333	1180	8.86
7	A₁	1064	942	1.46
8	A₁	933	826	8.82
9	A₂	1177	1042	0.00
10	A₂	889	787	0.00
11	A₂	549	486	0.00
12	B₁	3430	3035	17.36
13	B₁	1038	919	4.47
14	B₁	813	719	5.34
15	B₁	295	261	35.29
16	B₂	3473	3074	0.79
17	B₂	1845	1633	1.59
18	B₂	1381	1222	3.02
19	B₂	1265	1120	8.67
20	B₂	1091	965	10.45
21	B₂	950	841	67.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.249
N2	0.000	0.999	0.282
N3	0.000	-0.999	0.282
C4	0.000	0.736	-0.972
C5	0.000	-0.736	-0.972
H6	-0.915	0.000	1.877
H7	0.915	0.000	1.877
H8	0.000	1.498	-1.764
H9	0.000	-1.498	-1.764

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3905	1.3905	2.3395	2.3395	1.1103	1.1103	3.3643	3.3643
N2	1.3905		1.9989	1.2815	2.1409	2.0933	2.0933	2.1055	3.2285
N3	1.3905	1.9989		2.1409	1.2815	2.0933	2.0933	3.2285	2.1055
C4	2.3395	1.2815	2.1409		1.4713	3.0820	3.0820	1.0991	2.3700
C5	2.3395	2.1409	1.2815	1.4713		3.0820	3.0820	2.3700	1.0991
H6	1.1103	2.0933	2.0933	3.0820	3.0820		1.8302	4.0422	4.0422
H7	1.1103	2.0933	2.0933	3.0820	3.0820	1.8302		4.0422	4.0422
H8	3.3643	2.1055	3.2285	1.0991	2.3700	4.0422	4.0422		2.9966
H9	3.3643	3.2285	2.1055	2.3700	1.0991	4.0422	4.0422	2.9966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	122.169	C1	N3	C5	122.169
N2	C1	N3	91.905	N2	C1	H6	113.186
N2	C1	H7	113.186	N2	C4	C5	101.879
N2	C4	H8	124.183	N3	C1	H6	113.186
N3	C1	H7	113.186	N3	C5	C4	101.879
N3	C5	H9	124.183	C4	C5	H9	133.939
C5	C4	H8	133.939	H6	C1	H7	111.014

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

using model chemistry: B3PW91/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.017
2	N	-0.248
3	N	-0.248
4	C	0.002
5	C	0.002
6	H	0.147
7	H	0.147
8	H	0.106
9	H	0.106

<r²>	78.212
(<r²>)^1/2	8.844

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

using model chemistry: B3PW91/STO-3G

States and conformations

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