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	hartrees
Energy at 0K	-226.049364
Energy at 298.15K
HF Energy	-225.761365
Nuclear repulsion energy	163.459163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3701	3701	60.02
2	A'	3315	3315	1.37
3	A'	3286	3286	0.16
4	A'	3284	3284	5.00
5	A'	1561	1561	12.17
6	A'	1515	1515	15.39
7	A'	1448	1448	16.27
8	A'	1375	1375	7.94
9	A'	1292	1292	0.48
10	A'	1172	1172	4.47
11	A'	1161	1161	2.36
12	A'	1110	1110	16.19
13	A'	1086	1086	32.62
14	A'	946	946	1.32
15	A'	907	907	9.23
16	A"	865	865	5.85
17	A"	821	821	27.72
18	A"	734	734	21.88
19	A"	690	690	2.41
20	A"	652	652	14.40
21	A"	532	532	84.75

Atom	x (Å)	y (Å)
N1	0.000	1.102
C2	-1.087	0.282
C3	1.117	0.300
N4	-0.741	-0.985
C5	0.634	-0.982
H6	-0.009	2.107
H7	-2.094	0.665
H8	2.112	0.708
H9	1.197	-1.900

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3617	1.3755	2.2155	2.1786	1.0043	2.1396	2.1482	3.2324
C2	1.3617		2.2041	1.3139	2.1357	2.1190	1.0775	3.2268	3.1591
C3	1.3755	2.2041		2.2595	1.3694	2.1291	3.2321	1.0751	2.2014
N4	2.2155	1.3139	2.2595		1.3758	3.1775	2.1338	3.3176	2.1434
C5	2.1786	2.1357	1.3694	1.3758		3.1548	3.1871	2.2443	1.0770
H6	1.0043	2.1190	2.1291	3.1775	3.1548		2.5352	2.5406	4.1845
H7	2.1396	1.0775	3.2321	2.1338	3.1871	2.5352		4.2063	4.1727
H8	2.1482	3.2268	1.0751	3.3176	2.2443	2.5406	4.2063		2.7638
H9	3.2324	3.1591	2.2014	2.1434	1.0770	4.1845	4.1727	2.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.781	N1	C2	H7	122.182
N1	C3	C5	105.064	N1	C3	H8	121.996
C2	N1	C3	107.269	C2	N1	H6	126.509
C2	N4	C5	105.103	C3	N1	H6	126.222
C3	C5	N4	110.782	C3	C5	H9	127.881
N4	C2	H7	126.037	N4	C5	H9	121.337
C5	C3	H8	132.940

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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=FULLultrafine/6-31G(2df,p)

States and conformations

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