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	hartrees
Energy at 0K	-226.188251
Energy at 298.15K	-226.194259
HF Energy	-226.188251
Nuclear repulsion energy	166.716769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3211	3211	19.18
2	A₁	3057	3057	0.02
3	A₁	1695	1695	19.51
4	A₁	1414	1414	6.68
5	A₁	1389	1389	19.55
6	A₁	1253	1253	6.97
7	A₁	1031	1031	1.85
8	A₁	922	922	13.86
9	A₂	1140	1140	0.00
10	A₂	924	924	0.00
11	A₂	543	543	0.00
12	B₁	3092	3092	0.01
13	B₁	1006	1006	22.46
14	B₁	827	827	4.72
15	B₁	366	366	38.40
16	B₂	3195	3195	10.43
17	B₂	1760	1760	1.09
18	B₂	1377	1377	38.04
19	B₂	1236	1236	1.40
20	B₂	1081	1081	32.47
21	B₂	927	927	77.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.202
N2	0.000	0.997	0.281
N3	0.000	-0.997	0.281
C4	0.000	0.727	-0.947
C5	0.000	-0.727	-0.947
H6	-0.894	0.000	1.834
H7	0.894	0.000	1.834
H8	0.000	1.478	-1.727
H9	0.000	-1.478	-1.727

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3569	1.3569	2.2680	2.2680	1.0945	1.0945	3.2806	3.2806
N2	1.3569		1.9937	1.2569	2.1165	2.0501	2.0501	2.0651	3.1871
N3	1.3569	1.9937		2.1165	1.2569	2.0501	2.0501	3.1871	2.0651
C4	2.2680	1.2569	2.1165		1.4544	3.0095	3.0095	1.0830	2.3392
C5	2.2680	2.1165	1.2569	1.4544		3.0095	3.0095	2.3392	1.0830
H6	1.0945	2.0501	2.0501	3.0095	3.0095		1.7870	3.9577	3.9577
H7	1.0945	2.0501	2.0501	3.0095	3.0095	1.7870		3.9577	3.9577
H8	3.2806	2.0651	3.1871	1.0830	2.3392	3.9577	3.9577		2.9557
H9	3.2806	3.1871	2.0651	2.3392	1.0830	3.9577	3.9577	2.9557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.335	C1	N3	C5	120.335
N2	C1	N3	94.554	N2	C1	H6	113.068
N2	C1	H7	113.068	N2	C4	C5	102.388
N2	C4	H8	123.739	N3	C1	H6	113.068
N3	C1	H7	113.068	N3	C5	C4	102.388
N3	C5	H9	123.739	C4	C5	H9	133.874
C5	C4	H8	133.874	H6	C1	H7	109.446

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

using model chemistry: TPSSh/6-311G**

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	0.076
2	N	-0.319
3	N	-0.319
4	C	0.010
5	C	0.010
6	H	0.161
7	H	0.161
8	H	0.110
9	H	0.110

<r²>	77.045
(<r²>)^1/2	8.778

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

using model chemistry: TPSSh/6-311G**

States and conformations

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