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	hartrees
Energy at 0K	-224.814429
Energy at 298.15K
HF Energy	-224.814429
Nuclear repulsion energy	164.982910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3921	3523	89.55
2	A'	3475	3122	4.27
3	A'	3447	3097	0.97
4	A'	3445	3095	13.47
5	A'	1745	1568	26.70
6	A'	1666	1497	27.01
7	A'	1588	1427	26.42
8	A'	1505	1352	10.55
9	A'	1411	1268	0.57
10	A'	1258	1130	4.93
11	A'	1235	1109	4.35
12	A'	1192	1071	13.43
13	A'	1158	1041	55.93
14	A'	1022	918	1.70
15	A'	985	885	7.58
16	A"	999	898	0.25
17	A"	965	867	15.91
18	A"	839	754	45.67
19	A"	733	659	11.64
20	A"	693	623	7.28
21	A"	535	481	145.28

Atom	x (Å)	y (Å)
N1	0.000	1.095
C2	-1.075	0.279
C3	1.110	0.289
N4	-0.741	-0.966
C5	0.630	-0.974
H6	-0.013	2.088
H7	-2.077	0.656
H8	2.103	0.682
H9	1.182	-1.890

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3493	1.3719	2.1902	2.1626	0.9932	2.1230	2.1435	3.2108
C2	1.3493		2.1846	1.2890	2.1159	2.0976	1.0709	3.2034	3.1305
C3	1.3719	2.1846		2.2361	1.3503	2.1210	3.2080	1.0684	2.1800
N4	2.1902	1.2890	2.2361		1.3715	3.1397	2.1013	3.2872	2.1339
C5	2.1626	2.1159	1.3503	1.3715		3.1286	3.1601	2.2158	1.0699
H6	0.9932	2.0976	2.1210	3.1397	3.1286		2.5124	2.5408	4.1539
H7	2.1230	1.0709	3.2080	2.1013	3.1601	2.5124		4.1805	4.1360
H8	2.1435	3.2034	1.0684	3.2872	2.2158	2.5408	4.1805		2.7319
H9	3.2108	3.1305	2.1800	2.1339	1.0699	4.1539	4.1360	2.7319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.205	N1	C2	H7	122.193
N1	C3	C5	105.202	N1	C3	H8	122.410
C2	N1	C3	106.795	C2	N1	H6	126.466
C2	N4	C5	105.321	C3	N1	H6	126.739
C3	C5	N4	110.477	C3	C5	H9	128.146
N4	C2	H7	125.602	N4	C5	H9	121.378
C5	C3	H8	132.387

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: HF/6-31G*

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	N	-0.713
2	C	0.268
3	C	-0.013
4	N	-0.514
5	C	-0.056
6	H	0.399
7	H	0.211
8	H	0.219
9	H	0.199

	x	y	Total
	1.147	3.689	3.863
CHELPG	1.137	3.611	3.786
AIM	-0.699	0.475	0.846
ESP	1.130	3.658	3.829

	x	y	z
x	6.475	-0.117	0.000
y	-0.117	6.442	0.000
z	0.000	0.000	2.546

<r²>	78.412
(<r²>)^1/2	8.855

All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)