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	hartrees
Energy at 0K	-226.117210
Energy at 298.15K	-226.123138
HF Energy	-226.117210
Nuclear repulsion energy	165.980719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	3126	19.53
2	A₁	2969	2962	0.00
3	A₁	1628	1624	23.27
4	A₁	1363	1359	7.67
5	A₁	1343	1340	20.54
6	A₁	1215	1212	6.39
7	A₁	998	995	3.93
8	A₁	891	888	10.27
9	A₂	1109	1107	0.00
10	A₂	877	875	0.00
11	A₂	532	530	0.00
12	B₁	2994	2987	0.40
13	B₁	980	978	16.96
14	B₁	803	801	6.18
15	B₁	359	358	39.88
16	B₂	3121	3113	9.63
17	B₂	1689	1685	1.39
18	B₂	1322	1318	32.40
19	B₂	1210	1207	1.40
20	B₂	1048	1045	33.85
21	B₂	912	910	72.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.208
N2	0.000	0.997	0.283
N3	0.000	-0.997	0.283
C4	0.000	0.731	-0.953
C5	0.000	-0.731	-0.953
H6	-0.895	0.000	1.850
H7	0.895	0.000	1.850
H8	0.000	1.484	-1.738
H9	0.000	-1.484	-1.738

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3603	1.3603	2.2813	2.2813	1.1014	1.1014	3.2990	3.2990
N2	1.3603		1.9944	1.2641	2.1247	2.0619	2.0619	2.0789	3.2003
N3	1.3603	1.9944		2.1247	1.2641	2.0619	2.0619	3.2003	2.0789
C4	2.2813	1.2641	2.1247		1.4624	3.0318	3.0318	1.0880	2.3505
C5	2.2813	2.1247	1.2641	1.4624		3.0318	3.0318	2.3505	1.0880
H6	1.1014	2.0619	2.0619	3.0318	3.0318		1.7899	3.9848	3.9848
H7	1.1014	2.0619	2.0619	3.0318	3.0318	1.7899		3.9848	3.9848
H8	3.2990	2.0789	3.2003	1.0880	2.3505	3.9848	3.9848		2.9685
H9	3.2990	3.2003	2.0789	2.3505	1.0880	3.9848	3.9848	2.9685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.707	C1	N3	C5	120.707
N2	C1	N3	94.290	N2	C1	H6	113.355
N2	C1	H7	113.355	N2	C4	C5	102.148
N2	C4	H8	124.053	N3	C1	H6	113.355
N3	C1	H7	113.355	N3	C5	C4	102.148
N3	C5	H9	124.053	C4	C5	H9	133.799
C5	C4	H8	133.799	H6	C1	H7	108.695

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

using model chemistry: BLYP/TZVP

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	-0.266
2	N	-0.066
3	N	-0.066
4	C	-0.094
5	C	-0.094
6	H	0.181
7	H	0.181
8	H	0.111
9	H	0.111

<r²>	78.179
(<r²>)^1/2	8.842

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

using model chemistry: BLYP/TZVP

States and conformations

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