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	hartrees
Energy at 0K	-225.790023
Energy at 298.15K	-225.795938
HF Energy	-225.618278
Nuclear repulsion energy	158.196379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3318	3318	6.94
2	A'	3279	3279	4.42
3	A'	3098	3098	0.15
4	A'	1579	1579	25.31
5	A'	1509	1509	12.34
6	A'	1461	1461	15.90
7	A'	1320	1320	19.81
8	A'	1310	1310	1.68
9	A'	1278	1278	13.37
10	A'	993	993	48.04
11	A'	956	956	3.05
12	A'	936	936	2.84
13	A'	861	861	9.64
14	A'	847	847	13.07
15	A"	3145	3145	0.91
16	A"	1170	1170	0.12
17	A"	1027	1027	16.08
18	A"	953	953	0.22
19	A"	781	781	12.32
20	A"	574	574	23.20
21	A"	390	390	10.52

Atom	x (Å)	y (Å)	z (Å)
N1	-1.148	-0.536	0.000
C2	-0.773	0.876	0.000
N3	0.505	1.135	0.000
C4	1.168	-0.206	0.000
C5	0.000	-1.167	0.000
H6	-1.543	1.631	0.000
H7	1.806	-0.301	0.885
H8	1.806	-0.301	-0.885
H9	0.064	-2.246	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4614	2.3503	2.3401	1.3104	2.2022	3.0932	3.0932	2.0964
C2	1.4614		1.3032	2.2223	2.1847	1.0782	2.9698	2.9698	3.2328
N3	2.3503	1.3032		1.4960	2.3567	2.1070	2.1306	2.1306	3.4099
C4	2.3401	2.2223	1.4960		1.5130	3.2749	1.0954	1.0954	2.3204
C5	1.3104	2.1847	2.3567	1.5130		3.1951	2.1900	2.1900	1.0811
H6	2.2022	1.0782	2.1070	3.2749	3.1951		3.9664	3.9664	4.1968
H7	3.0932	2.9698	2.1306	1.0954	2.1900	3.9664		1.7710	2.7576
H8	3.0932	2.9698	2.1306	1.0954	2.1900	3.9664	1.7710		2.7576
H9	2.0964	3.2328	3.4099	2.3204	1.0811	4.1968	2.7576	2.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.340	N1	C2	H6	119.485
N1	C5	C4	111.755	N1	C5	H9	122.179
C2	N1	C5	103.900	C2	N3	C4	104.894
N3	C2	H6	124.175	N3	C4	C5	103.111
N3	C4	H7	109.645	N3	C4	H8	109.645
C4	C5	H9	126.067	C5	C4	H7	113.225
C5	C4	H8	113.225	H7	C4	H8	107.877

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

using model chemistry: B2PLYP=FULL/6-31G

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: B2PLYP=FULL/6-31G

States and conformations

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