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	hartrees
Energy at 0K	-224.896770
Energy at 298.15K	-224.903003
HF Energy	-224.896770
Nuclear repulsion energy	165.318949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3910	3559	91.14
2	A'	3427	3118	2.99
3	A'	3396	3091	3.99
4	A'	3390	3085	5.90
5	A'	1723	1568	23.02
6	A'	1646	1498	22.04
7	A'	1569	1428	21.87
8	A'	1484	1350	9.11
9	A'	1403	1277	0.75
10	A'	1245	1133	5.36
11	A'	1219	1109	3.97
12	A'	1175	1070	12.63
13	A'	1145	1042	57.11
14	A'	1019	927	1.49
15	A'	982	894	7.66
16	A"	1009	918	0.00
17	A"	979	891	19.29
18	A"	842	766	55.12
19	A"	731	666	12.87
20	A"	692	630	4.33
21	A"	540	492	114.25

Atom	x (Å)	y (Å)
N1	0.000	1.092
C2	-1.073	0.280
C3	1.107	0.287
N4	-0.740	-0.963
C5	0.630	-0.973
H6	-0.013	2.081
H7	-2.074	0.656
H8	2.100	0.676
H9	1.183	-1.886

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3457	1.3693	2.1843	2.1593	0.9890	2.1192	2.1414	3.2051
C2	1.3457		2.1800	1.2860	2.1137	2.0899	1.0695	3.1976	3.1271
C3	1.3693	2.1800		2.2306	1.3474	2.1156	3.2024	1.0664	2.1748
N4	2.1843	1.2860	2.2306		1.3702	3.1296	2.0971	3.2793	2.1334
C5	2.1593	2.1137	1.3474	1.3702		3.1213	3.1564	2.2092	1.0678
H6	0.9890	2.0899	2.1156	3.1296	3.1213		2.5054	2.5386	4.1442
H7	2.1192	1.0695	3.2024	2.0971	3.1564	2.5054		4.1742	4.1314
H8	2.1414	3.1976	1.0664	3.2793	2.2092	2.5386	4.1742		2.7215
H9	3.2051	3.1271	2.1748	2.1334	1.0678	4.1442	4.1314	2.7215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.177	N1	C2	H7	122.254
N1	C3	C5	105.275	N1	C3	H8	122.598
C2	N1	C3	106.819	C2	N1	H6	126.376
C2	N4	C5	105.407	C3	N1	H6	126.806
C3	C5	N4	110.322	C3	C5	H9	128.064
N4	C2	H7	125.569	N4	C5	H9	121.614
C5	C3	H8	132.127

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

using model chemistry: HF/cc-pVTZ

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	-0.101
2	C	-0.022
3	C	-0.183
4	N	-0.267
5	C	-0.134
6	H	0.194
7	H	0.163
8	H	0.179
9	H	0.170

	x	y	z	Total
	1.067	3.634	0.000	3.788
CHELPG
AIM	-0.448	0.422	0.000	0.615
ESP	1.055	3.595	0.000	3.746

	x	y	z
x	7.173	-0.095	0.000
y	-0.095	7.054	0.000
z	0.000	0.000	3.926

<r²>	78.359
(<r²>)^1/2	8.852

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

using model chemistry: HF/cc-pVTZ

States and conformations

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