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	hartrees
Energy at 0K	-226.173778
Energy at 298.15K	-226.179815
HF Energy	-226.173778
Nuclear repulsion energy	161.035194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3683	3540	52.63
2	A'	3327	3198	2.31
3	A'	3307	3179	2.24
4	A'	3297	3169	3.39
5	A'	1538	1478	15.29
6	A'	1479	1421	11.79
7	A'	1402	1348	15.46
8	A'	1355	1302	7.13
9	A'	1279	1229	0.74
10	A'	1165	1119	0.25
11	A'	1136	1092	7.87
12	A'	1100	1058	24.08
13	A'	1066	1024	47.22
14	A'	944	907	3.74
15	A'	906	871	7.91
16	A"	892	857	1.94
17	A"	824	792	54.66
18	A"	765	735	60.65
19	A"	679	653	10.82
20	A"	665	639	128.23
21	A"	628	604	29.52

Atom	x (Å)	y (Å)
N1	0.000	1.120
C2	-1.111	0.290
C3	1.134	0.304
N4	-0.750	-0.997
C5	0.650	-0.998
H6	-0.007	2.130
H7	-2.125	0.659
H8	2.137	0.700
H9	1.208	-1.922

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3868	1.3969	2.2456	2.2154	1.0109	2.1748	2.1776	3.2724
C2	1.3868		2.2454	1.3367	2.1825	2.1463	1.0791	3.2738	3.2050
C3	1.3969	2.2454		2.2896	1.3888	2.1536	3.2787	1.0781	2.2266
N4	2.2456	1.3367	2.2896		1.4007	3.2145	2.1525	3.3486	2.1658
C5	2.2154	2.1825	1.3888	1.4007		3.1969	3.2329	2.2565	1.0789
H6	1.0109	2.1463	2.1536	3.2145	3.1969		2.5795	2.5772	4.2303
H7	2.1748	1.0791	3.2787	2.1525	3.2329	2.5795		4.2624	4.2158
H8	2.1776	3.2738	1.0781	3.3486	2.2565	2.5772	4.2624		2.7809
H9	3.2724	3.2050	2.2266	2.1658	1.0789	4.2303	4.2158	2.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.064	N1	C2	H7	123.273
N1	C3	C5	105.358	N1	C3	H8	122.719
C2	N1	C3	107.529	C2	N1	H6	126.347
C2	N4	C5	105.723	C3	N1	H6	126.124
C3	C5	N4	110.326	C3	C5	H9	128.486
N4	C2	H7	125.663	N4	C5	H9	121.187
C5	C3	H8	131.923

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

using model chemistry: B3LYP/LANL2DZ

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	-0.332
2	C	-0.183
3	C	-0.199
4	N	-0.100
5	C	-0.263
6	H	0.312
7	H	0.255
8	H	0.260
9	H	0.250

	x	y	z	Total
	1.382	3.907	0.000	4.144
CHELPG
AIM
ESP

	x	y	z
x	7.112	-0.108	0.000
y	-0.108	6.954	0.000
z	0.000	0.000	2.794

<r²>	81.683
(<r²>)^1/2	9.038

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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