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	hartrees
Energy at 0K	-221.987995
Energy at 298.15K	-221.993970
HF Energy	-221.987995
Nuclear repulsion energy	162.191898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4133	3374	95.99
2	A'	3794	3098	10.46
3	A'	3757	3068	24.79
4	A'	3752	3063	26.41
5	A'	1843	1505	17.99
6	A'	1774	1449	24.47
7	A'	1691	1381	11.41
8	A'	1588	1297	14.63
9	A'	1437	1174	0.31
10	A'	1308	1068	5.57
11	A'	1275	1041	7.97
12	A'	1234	1008	9.29
13	A'	1209	987	24.73
14	A'	1044	852	0.90
15	A'	1014	828	5.03
16	A"	1072	875	0.21
17	A"	975	796	2.88
18	A"	919	750	10.44
19	A"	732	598	3.02
20	A"	701	572	4.97
21	A"	486	397	111.88

Atom	x (Å)	y (Å)
N1	0.000	1.113
C2	-1.101	0.275
C3	1.123	0.291
N4	-0.755	-0.995
C5	0.655	-0.972
H6	-0.009	2.134
H7	-2.112	0.664
H8	2.123	0.695
H9	1.226	-1.888

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3840	1.3911	2.2392	2.1859	1.0209	2.1597	2.1641	3.2420
C2	1.3840		2.2239	1.3161	2.1543	2.1563	1.0833	3.2518	3.1773
C3	1.3911	2.2239		2.2761	1.3472	2.1622	3.2563	1.0791	2.1819
N4	2.2392	1.3161	2.2761		1.4108	3.2167	2.1429	3.3379	2.1734
C5	2.1859	2.1543	1.3472	1.4108		3.1765	3.2150	2.2214	1.0791
H6	1.0209	2.1563	2.1622	3.2167	3.1765		2.5666	2.5723	4.2074
H7	2.1597	1.0833	3.2563	2.1429	3.2150	2.5666		4.2358	4.2020
H8	2.1641	3.2518	1.0791	3.3379	2.2214	2.5723	4.2358		2.7345
H9	3.2420	3.1773	2.1819	2.1734	1.0791	4.2074	4.2020	2.7345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.033	N1	C2	H7	121.701
N1	C3	C5	105.915	N1	C3	H8	121.830
C2	N1	C3	106.521	C2	N1	H6	126.779
C2	N4	C5	104.324	C3	N1	H6	126.700
C3	C5	N4	111.208	C3	C5	H9	127.779
N4	C2	H7	126.266	N4	C5	H9	121.013
C5	C3	H8	132.255

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

using model chemistry: HF/STO-3G

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	-0.313
2	C	0.126
3	C	0.014
4	N	-0.267
5	C	-0.023
6	H	0.225
7	H	0.084
8	H	0.081
9	H	0.071

	x	y	z	Total
	1.060	3.372	0.000	3.535
CHELPG
AIM
ESP

	x	y	z
x	4.209	-0.287	0.000
y	-0.287	4.405	0.000
z	0.000	0.000	0.728

<r²>	79.551
(<r²>)^1/2	8.919

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

using model chemistry: HF/STO-3G

States and conformations

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