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	hartrees
Energy at 0K	-37.914396
Energy at 298.15K	-37.920613
HF Energy	-37.914396
Nuclear repulsion energy	85.943860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3488	3144	14.86
2	A₁	3302	2976	3.38
3	A₁	1830	1649	29.31
4	A₁	1576	1421	16.37
5	A₁	1499	1351	20.84
6	A₁	1323	1192	3.96
7	A₁	1109	999	2.71
8	A₁	1009	909	17.46
9	A₂	1266	1141	0.00
10	A₂	1013	913	0.00
11	A₂	597	538	0.00
12	B₁	3359	3027	6.11
13	B₁	1149	1036	24.82
14	B₁	924	833	12.37
15	B₁	396	357	60.08
16	B₂	3467	3125	6.95
17	B₂	1894	1707	0.25
18	B₂	1504	1356	27.25
19	B₂	1363	1228	8.91
20	B₂	1155	1041	68.49
21	B₂	1012	912	69.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.222
N2	0.000	0.998	0.279
N3	0.000	-0.998	0.279
C4	0.000	0.741	-0.955
C5	0.000	-0.741	-0.955
H6	-0.886	0.000	1.844
H7	0.886	0.000	1.844
H8	0.000	1.475	-1.735
H9	0.000	-1.475	-1.735

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3729	1.3729	2.2996	2.2996	1.0830	1.0830	3.3040	3.3040
N2	1.3729		1.9967	1.2609	2.1330	2.0568	2.0568	2.0697	3.1896
N3	1.3729	1.9967		2.1330	1.2609	2.0568	2.0568	3.1896	2.0697
C4	2.2996	1.2609	2.1330		1.4824	3.0282	3.0282	1.0706	2.3493
C5	2.2996	2.1330	1.2609	1.4824		3.0282	3.0282	2.3493	1.0706
H6	1.0830	2.0568	2.0568	3.0282	3.0282		1.7729	3.9710	3.9710
H7	1.0830	2.0568	2.0568	3.0282	3.0282	1.7729		3.9710	3.9710
H8	3.3040	2.0697	3.1896	1.0706	2.3493	3.9710	3.9710		2.9498
H9	3.3040	3.1896	2.0697	2.3493	1.0706	3.9710	3.9710	2.9498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.583	C1	N3	C5	121.583
N2	C1	N3	93.300	N2	C1	H6	113.227
N2	C1	H7	113.227	N2	C4	C5	101.767
N2	C4	H8	124.972	N3	C1	H6	113.227
N3	C1	H7	113.227	N3	C5	C4	101.767
N3	C5	H9	124.972	C4	C5	H9	133.261
C5	C4	H8	133.261	H6	C1	H7	109.870

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

using model chemistry: HF/CEP-31G

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	-0.549
2	N	0.151
3	N	0.151
4	C	-0.374
5	C	-0.374
6	H	0.239
7	H	0.239
8	H	0.258
9	H	0.258

<r²>	65.414
(<r²>)^1/2	8.088

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

using model chemistry: HF/CEP-31G

States and conformations

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