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	hartrees
Energy at 0K	-226.136273
Energy at 298.15K	-226.142287
HF Energy	-225.824823
Nuclear repulsion energy	163.666377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3682	3519	59.74
2	A'	3302	3156	1.21
3	A'	3275	3130	0.44
4	A'	3272	3127	4.61
5	A'	1559	1490	10.02
6	A'	1511	1444	15.19
7	A'	1444	1380	14.70
8	A'	1372	1311	6.64
9	A'	1292	1235	0.57
10	A'	1168	1116	4.61
11	A'	1154	1103	2.53
12	A'	1102	1054	16.50
13	A'	1082	1035	36.86
14	A'	947	905	1.52
15	A'	909	869	8.30
16	A"	883	844	4.26
17	A"	831	794	32.53
18	A"	743	710	36.50
19	A"	687	657	4.10
20	A"	652	624	10.75
21	A"	535	511	87.93

Atom	x (Å)	y (Å)
N1	0.000	1.101
C2	-1.087	0.283
C3	1.115	0.299
N4	-0.740	-0.983
C5	0.634	-0.981
H6	-0.009	2.104
H7	-2.093	0.661
H8	2.110	0.700
H9	1.196	-1.896

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3609	1.3742	2.2114	2.1769	1.0031	2.1384	2.1479	3.2273
C2	1.3609		2.2026	1.3119	2.1353	2.1167	1.0745	3.2242	3.1559
C3	1.3742	2.2026		2.2550	1.3675	2.1273	3.2285	1.0723	2.1964
N4	2.2114	1.3119	2.2550		1.3741	3.1723	2.1289	3.3095	2.1409
C5	2.1769	2.1353	1.3675	1.3741		3.1519	3.1832	2.2368	1.0738
H6	1.0031	2.1167	2.1273	3.1723	3.1519		2.5342	2.5427	4.1782
H7	2.1384	1.0745	3.2285	2.1289	3.1832	2.5342		4.2028	4.1661
H8	2.1479	3.2242	1.0723	3.3095	2.2368	2.5427	4.2028		2.7519
H9	3.2273	3.1559	2.1964	2.1409	1.0738	4.1782	4.1661	2.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.645	N1	C2	H7	122.376
N1	C3	C5	105.121	N1	C3	H8	122.316
C2	N1	C3	107.282	C2	N1	H6	126.450
C2	N4	C5	105.278	C3	N1	H6	126.269
C3	C5	N4	110.674	C3	C5	H9	127.822
N4	C2	H7	125.978	N4	C5	H9	121.504
C5	C3	H8	132.563

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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 (1H-Imidazole)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

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