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	hartrees
Energy at 0K	-226.152909
Energy at 298.15K	-226.158833
HF Energy	-226.152909
Nuclear repulsion energy	161.158298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3097	16.68
2	A'	3195	3076	13.29
3	A'	3048	2934	2.20
4	A'	1668	1606	47.01
5	A'	1567	1509	10.99
6	A'	1409	1357	26.11
7	A'	1328	1278	26.72
8	A'	1312	1263	5.50
9	A'	1266	1219	7.65
10	A'	1049	1010	56.46
11	A'	1015	977	18.42
12	A'	949	913	4.07
13	A'	890	857	2.06
14	A'	885	852	14.78
15	A"	3081	2966	2.07
16	A"	1170	1126	0.34
17	A"	1002	964	14.35
18	A"	961	925	0.51
19	A"	750	722	7.76
20	A"	570	549	21.83
21	A"	368	354	8.10

Atom	x (Å)	y (Å)	z (Å)
N1	-1.196	0.358	0.000
C2	0.000	1.130	0.000
N3	1.115	0.502	0.000
C4	0.730	-0.896	0.000
C5	-0.764	-0.852	0.000
H6	-0.072	2.213	0.000
H7	1.142	-1.410	0.878
H8	1.142	-1.410	-0.878
H9	-1.439	-1.704	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4231	2.3149	2.2977	1.2845	2.1685	3.0590	3.0590	2.0761
C2	1.4231		1.2795	2.1532	2.1239	1.0852	2.9193	2.9193	3.1779
N3	2.3149	1.2795		1.4499	2.3158	2.0821	2.1036	2.1036	3.3743
C4	2.2977	2.1532	1.4499		1.4945	3.2103	1.0975	1.0975	2.3141
C5	1.2845	2.1239	2.3158	1.4945		3.1417	2.1711	2.1711	1.0867
H6	2.1685	1.0852	2.0821	3.2103	3.1417		3.9196	3.9196	4.1481
H7	3.0590	2.9193	2.1036	1.0975	2.1711	3.9196		1.7563	2.7415
H8	3.0590	2.9193	2.1036	1.0975	2.1711	3.9196	1.7563		2.7415
H9	2.0761	3.1779	3.3743	2.3141	1.0867	4.1481	2.7415	2.7415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.764	N1	C2	H6	119.045
N1	C5	C4	111.317	N1	C5	H9	121.997
C2	N1	C5	103.219	C2	N3	C4	103.990
N3	C2	H6	123.191	N3	C4	C5	103.711
N3	C4	H7	110.576	N3	C4	H8	110.576
C4	C5	H9	126.687	C5	C4	H7	112.884
C5	C4	H8	112.884	H7	C4	H8	106.291

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)

using model chemistry: B3PW91/6-311G*

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	-0.275
2	C	0.031
3	N	-0.265
4	C	-0.411
5	C	-0.051
6	H	0.227
7	H	0.262
8	H	0.262
9	H	0.221

	x	y	z	Total
	0.040	-2.106	0.000	2.107
CHELPG
AIM
ESP

	x	y	z
x	6.380	-0.377	0.000
y	-0.377	7.453	0.000
z	0.000	0.000	3.822

<r²>	81.096
(<r²>)^1/2	9.005

All results from a given calculation for C3H4N2 (4H-Imidazole)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)