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	hartrees
Energy at 0K	-224.740603
Energy at 298.15K	-224.746820
HF Energy	-224.740603
Nuclear repulsion energy	167.861961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3414	3087	13.76
2	A₁	3238	2928	2.42
3	A₁	1897	1715	32.94
4	A₁	1570	1419	1.21
5	A₁	1521	1375	23.87
6	A₁	1326	1199	1.53
7	A₁	1112	1005	2.00
8	A₁	1017	919	12.57
9	A₂	1264	1143	0.00
10	A₂	1032	933	0.00
11	A₂	586	530	0.00
12	B₁	3283	2968	0.95
13	B₁	1129	1021	31.34
14	B₁	919	831	5.70
15	B₁	393	355	42.92
16	B₂	3399	3073	5.77
17	B₂	1966	1778	0.33
18	B₂	1547	1399	45.61
19	B₂	1368	1237	3.02
20	B₂	1167	1055	52.12
21	B₂	996	901	65.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.195
N2	0.000	0.997	0.274
N3	0.000	-0.997	0.274
C4	0.000	0.726	-0.933
C5	0.000	-0.726	-0.933
H6	-0.889	0.000	1.814
H7	0.889	0.000	1.814
H8	0.000	1.456	-1.720
H9	0.000	-1.456	-1.720

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3568	1.3568	2.2485	2.2485	1.0834	1.0834	3.2577	3.2577
N2	1.3568		1.9937	1.2373	2.1042	2.0385	2.0385	2.0461	3.1607
N3	1.3568	1.9937		2.1042	1.2373	2.0385	2.0385	3.1607	2.0461
C4	2.2485	1.2373	2.1042		1.4529	2.9777	2.9777	1.0725	2.3195
C5	2.2485	2.1042	1.2373	1.4529		2.9777	2.9777	2.3195	1.0725
H6	1.0834	2.0385	2.0385	2.9777	2.9777		1.7772	3.9241	3.9241
H7	1.0834	2.0385	2.0385	2.9777	2.9777	1.7772		3.9241	3.9241
H8	3.2577	2.0461	3.1607	1.0725	2.3195	3.9241	3.9241		2.9111
H9	3.2577	3.1607	2.0461	2.3195	1.0725	3.9241	3.9241	2.9111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.098	C1	N3	C5	120.098
N2	C1	N3	94.560	N2	C1	H6	112.835
N2	C1	H7	112.835	N2	C4	C5	102.622
N2	C4	H8	124.552	N3	C1	H6	112.835
N3	C1	H7	112.835	N3	C5	C4	102.622
N3	C5	H9	124.552	C4	C5	H9	132.826
C5	C4	H8	132.826	H6	C1	H7	110.217

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

using model chemistry: HF/6-31+G**

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	-0.035
2	N	-0.336
3	N	-0.336
4	C	-0.004
5	C	-0.004
6	H	0.180
7	H	0.180
8	H	0.177
9	H	0.177

<r²>	76.746
(<r²>)^1/2	8.760

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

using model chemistry: HF/6-31+G**

States and conformations

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