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	hartrees
Energy at 0K	-222.989584
Energy at 298.15K
HF Energy	-222.882997
Nuclear repulsion energy	158.976033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3818	3818	56.67
2	A'	3566	3566	9.54
3	A'	3534	3534	13.76
4	A'	3533	3533	16.84
5	A'	1637	1637	13.58
6	A'	1589	1589	9.01
7	A'	1535	1535	11.37
8	A'	1414	1414	13.68
9	A'	1296	1296	0.34
10	A'	1195	1195	4.15
11	A'	1168	1168	12.39
12	A'	1135	1135	8.41
13	A'	1102	1102	6.06
14	A'	953	953	1.13
15	A'	918	918	3.48
16	A"	914	914	0.76
17	A"	819	819	15.84
18	A"	785	785	9.20
19	A"	660	660	0.28
20	A"	646	646	10.99
21	A"	450	450	85.08

Atom	x (Å)	y (Å)
N1	0.000	1.134
C2	-1.119	0.283
C3	1.143	0.307
N4	-0.770	-1.033
C5	0.665	-0.988
H6	-0.006	2.176
H7	-2.140	0.681
H8	2.152	0.727
H9	1.250	-1.911

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.4055	1.4111	2.2999	2.2236	1.0419	2.1874	2.1900	3.2923
C2	1.4055		2.2618	1.3613	2.1898	2.1958	1.0962	3.3004	3.2291
C3	1.4111	2.2618		2.3360	1.3802	2.1940	3.3044	1.0928	2.2211
N4	2.2999	1.3613	2.3360		1.4359	3.2988	2.1941	3.4114	2.2032
C5	2.2236	2.1898	1.3802	1.4359		3.2340	3.2637	2.2699	1.0937
H6	1.0419	2.1958	2.1940	3.2988	3.2340		2.6057	2.5988	4.2762
H7	2.1874	1.0962	3.3044	2.1941	3.2637	2.6057		4.2921	4.2679
H8	2.1900	3.3004	1.0928	3.4114	2.2699	2.5988	4.2921		2.7887
H9	3.2923	3.2291	2.2211	2.2032	1.0937	4.2762	4.2679	2.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.446	N1	C2	H7	121.440
N1	C3	C5	105.612	N1	C3	H8	121.485
C2	N1	C3	106.842	C2	N1	H6	126.951
C2	N4	C5	103.017	C3	N1	H6	126.207
C3	C5	N4	112.083	C3	C5	H9	127.366
N4	C2	H7	126.114	N4	C5	H9	120.551
C5	C3	H8	132.903

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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/STO-3G

States and conformations

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