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	hartrees
Energy at 0K	-39.140193
Energy at 298.15K	-39.146097
HF Energy	-39.140193
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3251	21.95
2	A'	3229	3229	22.74
3	A'	3089	3089	8.93
4	A'	1680	1680	61.17
5	A'	1587	1587	19.13
6	A'	1428	1428	18.92
7	A'	1339	1339	28.91
8	A'	1325	1325	12.22
9	A'	1270	1270	7.57
10	A'	1060	1060	60.04
11	A'	1032	1032	24.70
12	A'	949	949	2.77
13	A'	880	880	3.67
14	A'	869	869	11.78
15	A"	3133	3133	9.79
16	A"	1169	1169	0.00
17	A"	1015	1015	19.63
18	A"	983	983	0.10
19	A"	760	760	7.86
20	A"	562	562	25.10
21	A"	363	363	8.04

Atom	x (Å)	y (Å)	z (Å)
N1	-1.209	0.363	0.000
C2	0.000	1.139	0.000
N3	1.128	0.506	0.000
C4	0.742	-0.906	0.000
C5	-0.774	-0.859	0.000
H6	-0.072	2.228	0.000
H7	1.144	-1.421	0.889
H8	1.144	-1.421	-0.889
H9	-1.451	-1.716	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4368	2.3415	2.3277	1.2973	2.1846	3.0838	3.0838	2.0937
C2	1.4368		1.2934	2.1754	2.1424	1.0918	2.9411	2.9411	3.2029
N3	2.3415	1.2934		1.4636	2.3406	2.0992	2.1217	2.1217	3.4042
C4	2.3277	2.1754	1.4636		1.5165	3.2383	1.1030	1.1030	2.3378
C5	1.2973	2.1424	2.3406	1.5165		3.1660	2.1871	2.1871	1.0927
H6	2.1846	1.0918	2.0992	3.2383	3.1660		3.9476	3.9476	4.1789
H7	3.0838	2.9411	2.1217	1.1030	2.1871	3.9476		1.7780	2.7588
H8	3.0838	2.9411	2.1217	1.1030	2.1871	3.9476	1.7780		2.7588
H9	2.0937	3.2029	3.4042	2.3378	1.0927	4.1789	2.7588	2.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	118.013	N1	C2	H6	118.897
N1	C5	C4	111.399	N1	C5	H9	122.093
C2	N1	C5	103.062	C2	N3	C4	104.021
N3	C2	H6	123.090	N3	C4	C5	103.505
N3	C4	H7	110.727	N3	C4	H8	110.727
C4	C5	H9	126.507	C5	C4	H7	112.258
C5	C4	H8	112.258	H7	C4	H8	107.404

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

using model chemistry: wB97X-D/CEP-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	0.169
2	C	-0.556
3	N	0.131
4	C	-0.209
5	C	-0.434
6	H	0.260
7	H	0.182
8	H	0.182
9	H	0.276

	x	y	z	Total
	-0.026	-2.267	0.000	2.267
CHELPG
AIM
ESP

	x	y	z
x	6.406	-0.380	0.000
y	-0.380	7.244	0.000
z	0.000	0.000	3.739

<r²>	67.959
(<r²>)^1/2	8.244

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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