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	hartrees
Energy at 0K	-225.524894
Energy at 298.15K	-225.530830
HF Energy	-224.794426
Nuclear repulsion energy	160.056344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3100	13.87
2	A'	3233	3078	8.96
3	A'	3082	2935	2.81
4	A'	1690	1609	36.95
5	A'	1605	1528	11.12
6	A'	1478	1407	12.67
7	A'	1353	1288	23.20
8	A'	1343	1279	8.42
9	A'	1306	1243	4.17
10	A'	1049	999	58.53
11	A'	1020	971	7.83
12	A'	969	923	2.09
13	A'	890	848	6.18
14	A'	883	841	10.50
15	A"	3124	2975	3.30
16	A"	1189	1132	0.25
17	A"	1029	980	13.22
18	A"	959	913	0.02
19	A"	775	738	6.24
20	A"	563	536	24.85
21	A"	373	355	6.11

Atom	x (Å)	y (Å)	z (Å)
N1	-1.208	0.358	0.000
C2	0.000	1.139	0.000
N3	1.121	0.507	0.000
C4	0.737	-0.905	0.000
C5	-0.767	-0.857	0.000
H6	-0.073	2.224	0.000
H7	1.147	-1.411	0.886
H8	1.147	-1.411	-0.886
H9	-1.435	-1.716	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4385	2.3339	2.3186	1.2921	2.1837	3.0750	3.0750	2.0858
C2	1.4385		1.2871	2.1731	2.1381	1.0870	2.9329	2.9329	3.1953
N3	2.3339	1.2871		1.4641	2.3292	2.0912	2.1131	2.1131	3.3880
C4	2.3186	2.1731	1.4641		1.5040	3.2321	1.0991	1.0991	2.3182
C5	1.2921	2.1381	2.3292	1.5040		3.1575	2.1798	2.1798	1.0885
H6	2.1837	1.0870	2.0912	3.2321	3.1575		3.9349	3.9349	4.1681
H7	3.0750	2.9329	2.1131	1.0991	2.1798	3.9349		1.7711	2.7465
H8	3.0750	2.9329	2.1131	1.0991	2.1798	3.9349	1.7711		2.7465
H9	2.0858	3.1953	3.3880	2.3182	1.0885	4.1681	2.7465	2.7465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.700	N1	C2	H6	119.037
N1	C5	C4	111.813	N1	C5	H9	122.132
C2	N1	C5	102.941	C2	N3	C4	104.162
N3	C2	H6	123.264	N3	C4	C5	103.384
N3	C4	H7	110.239	N3	C4	H8	110.239
C4	C5	H9	126.055	C5	C4	H7	112.807
C5	C4	H8	112.807	H7	C4	H8	107.362

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

using model chemistry: QCISD/6-31G*

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

using model chemistry: QCISD/6-31G*

States and conformations

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