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	hartrees
Energy at 0K	-226.064196
Energy at 298.15K	-226.070136
HF Energy	-225.790251
Nuclear repulsion energy	163.186158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3690	3690	45.84
2	A'	3298	3298	3.24
3	A'	3273	3273	1.95
4	A'	3268	3268	7.49
5	A'	1565	1565	12.80
6	A'	1515	1515	16.25
7	A'	1457	1457	16.17
8	A'	1374	1374	7.38
9	A'	1290	1290	0.64
10	A'	1170	1170	4.52
11	A'	1158	1158	2.04
12	A'	1106	1106	22.23
13	A'	1084	1084	36.26
14	A'	949	949	2.18
15	A'	911	911	8.32
16	A"	843	843	8.73
17	A"	800	800	42.70
18	A"	708	708	33.92
19	A"	684	684	6.30
20	A"	647	647	16.60
21	A"	511	511	99.21

Atom	x (Å)	y (Å)
N1	0.000	1.105
C2	-1.089	0.282
C3	1.119	0.301
N4	-0.742	-0.986
C5	0.635	-0.983
H6	-0.008	2.111
H7	-2.100	0.660
H8	2.117	0.705
H9	1.196	-1.904

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3654	1.3784	2.2195	2.1825	1.0056	2.1463	2.1549	3.2385
C2	1.3654		2.2084	1.3146	2.1381	2.1249	1.0791	3.2345	3.1622
C3	1.3784	2.2084		2.2633	1.3719	2.1323	3.2389	1.0771	2.2064
N4	2.2195	1.3146	2.2633		1.3774	3.1832	2.1339	3.3228	2.1446
C5	2.1825	2.1381	1.3719	1.3774		3.1597	3.1903	2.2468	1.0788
H6	1.0056	2.1249	2.1323	3.1832	3.1597		2.5457	2.5478	4.1917
H7	2.1463	1.0791	3.2389	2.1339	3.1903	2.5457		4.2174	4.1758
H8	2.1549	3.2345	1.0771	3.3228	2.2468	2.5478	4.2174		2.7678
H9	3.2385	3.1622	2.2064	2.1446	1.0788	4.1917	4.1758	2.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.804	N1	C2	H7	122.367
N1	C3	C5	105.036	N1	C3	H8	122.220
C2	N1	C3	107.196	C2	N1	H6	126.659
C2	N4	C5	105.144	C3	N1	H6	126.145
C3	C5	N4	110.820	C3	C5	H9	127.999
N4	C2	H7	125.829	N4	C5	H9	121.181
C5	C3	H8	132.743

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

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