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	hartrees
Energy at 0K	-225.816332
Energy at 298.15K	-225.822245
HF Energy	-224.888320
Nuclear repulsion energy	161.091105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3091	6.89
2	A'	3238	3071	4.21
3	A'	3087	2927	1.24
4	A'	1608	1525	27.19
5	A'	1524	1445	5.06
6	A'	1403	1330	22.70
7	A'	1325	1257	24.39
8	A'	1307	1240	4.93
9	A'	1259	1194	5.70
10	A'	1054	1000	50.10
11	A'	1014	962	10.85
12	A'	961	912	2.82
13	A'	878	833	10.11
14	A'	876	831	7.01
15	A"	3137	2975	0.00
16	A"	1164	1104	0.53
17	A"	997	945	16.03
18	A"	956	907	1.44
19	A"	750	711	5.93
20	A"	562	533	18.74
21	A"	357	339	6.00

Atom	x (Å)	y (Å)	z (Å)
N1	-1.195	0.362	0.000
C2	0.000	1.134	0.000
N3	1.118	0.498	0.000
C4	0.726	-0.900	0.000
C5	-0.762	-0.854	0.000
H6	-0.067	2.211	0.000
H7	1.131	-1.405	0.878
H8	1.131	-1.405	-0.878
H9	-1.433	-1.701	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4227	2.3166	2.2980	1.2908	2.1659	3.0503	3.0503	2.0770
C2	1.4227		1.2860	2.1592	2.1291	1.0791	2.9147	2.9147	3.1767
N3	2.3166	1.2860		1.4513	2.3154	2.0830	2.0953	2.0953	3.3674
C4	2.2980	2.1592	1.4513		1.4886	3.2101	1.0914	1.0914	2.3024
C5	1.2908	2.1291	2.3154	1.4886		3.1429	2.1587	2.1587	1.0805
H6	2.1659	1.0791	2.0830	3.2101	3.1429		3.9089	3.9089	4.1438
H7	3.0503	2.9147	2.0953	1.0914	2.1587	3.9089		1.7570	2.7264
H8	3.0503	2.9147	2.0953	1.0914	2.1587	3.9089	1.7570		2.7264
H9	2.0770	3.1767	3.3674	2.3024	1.0805	4.1438	2.7264	2.7264

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.486	N1	C2	H6	119.294
N1	C5	C4	111.348	N1	C5	H9	122.058
C2	N1	C5	103.268	C2	N3	C4	103.988
N3	C2	H6	123.220	N3	C4	C5	103.910
N3	C4	H7	110.187	N3	C4	H8	110.187
C4	C5	H9	126.593	C5	C4	H7	112.681
C5	C4	H8	112.681	H7	C4	H8	107.204

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

using model chemistry: MP2/cc-pVQZ

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: MP2/cc-pVQZ

States and conformations

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