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	hartrees
Energy at 0K	-37.924851
Energy at 298.15K	-37.931100
HF Energy	-37.924851
Nuclear repulsion energy	86.131022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3435	3135	10.19
2	A₁	3246	2962	0.45
3	A₁	1813	1654	28.42
4	A₁	1572	1434	15.47
5	A₁	1493	1362	16.97
6	A₁	1315	1200	4.86
7	A₁	1105	1008	4.39
8	A₁	1017	928	12.30
9	A₂	1268	1157	0.00
10	A₂	996	909	0.00
11	A₂	597	544	0.00
12	B₁	3306	3017	1.28
13	B₁	1146	1045	25.96
14	B₁	915	835	14.91
15	B₁	405	369	52.43
16	B₂	3417	3118	6.14
17	B₂	1882	1718	0.06
18	B₂	1498	1367	23.66
19	B₂	1366	1247	5.85
20	B₂	1150	1049	62.97
21	B₂	1019	930	70.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.220
N2	0.000	0.998	0.278
N3	0.000	-0.998	0.278
C4	0.000	0.737	-0.952
C5	0.000	-0.737	-0.952
H6	-0.885	0.000	1.840
H7	0.885	0.000	1.840
H8	0.000	1.465	-1.733
H9	0.000	-1.465	-1.733

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3723	1.3723	2.2937	2.2937	1.0805	1.0805	3.2966	3.2966
N2	1.3723		1.9966	1.2582	2.1270	2.0539	2.0539	2.0649	3.1805
N3	1.3723	1.9966		2.1270	1.2582	2.0539	2.0539	3.1805	2.0649
C4	2.2937	1.2582	2.1270		1.4730	3.0204	3.0204	1.0681	2.3362
C5	2.2937	2.1270	1.2582	1.4730		3.0204	3.0204	2.3362	1.0681
H6	1.0805	2.0539	2.0539	3.0204	3.0204		1.7695	3.9621	3.9621
H7	1.0805	2.0539	2.0539	3.0204	3.0204	1.7695		3.9621	3.9621
H8	3.2966	2.0649	3.1805	1.0681	2.3362	3.9621	3.9621		2.9308
H9	3.2966	3.1805	2.0649	2.3362	1.0681	3.9621	3.9621	2.9308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.316	C1	N3	C5	121.316
N2	C1	N3	93.350	N2	C1	H6	113.195
N2	C1	H7	113.195	N2	C4	C5	102.009
N2	C4	H8	124.960	N3	C1	H6	113.195
N3	C1	H7	113.195	N3	C5	C4	102.009
N3	C5	H9	124.960	C4	C5	H9	133.032
C5	C4	H8	133.032	H6	C1	H7	109.936

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

using model chemistry: HF/CEP-121G

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	-0.429
2	N	0.014
3	N	0.014
4	C	-0.227
5	C	-0.227
6	H	0.236
7	H	0.236
8	H	0.192
9	H	0.192

<r²>	65.171
(<r²>)^1/2	8.073

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

using model chemistry: HF/CEP-121G

States and conformations

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