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	hartrees
Energy at 0K	-226.039568
Energy at 298.15K
HF Energy	-225.767131
Nuclear repulsion energy	160.623538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3241	15.16
2	A'	3217	3217	11.31
3	A'	3071	3071	2.38
4	A'	1640	1640	38.79
5	A'	1544	1544	8.51
6	A'	1437	1437	21.49
7	A'	1330	1330	24.03
8	A'	1316	1316	5.74
9	A'	1278	1278	7.92
10	A'	1039	1039	60.35
11	A'	1004	1004	10.32
12	A'	948	948	3.68
13	A'	884	884	1.41
14	A'	882	882	15.71
15	A"	3108	3108	2.68
16	A"	1178	1178	0.39
17	A"	1008	1008	15.20
18	A"	957	957	0.13
19	A"	757	757	8.13
20	A"	567	567	21.35
21	A"	368	368	7.06

Atom	x (Å)	y (Å)	z (Å)
N1	-1.201	0.358	0.000
C2	0.000	1.135	0.000
N3	1.119	0.505	0.000
C4	0.733	-0.901	0.000
C5	-0.766	-0.856	0.000
H6	-0.074	2.215	0.000
H7	1.143	-1.408	0.880
H8	1.143	-1.408	-0.880
H9	-1.439	-1.706	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4301	2.3241	2.3076	1.2889	2.1723	3.0636	3.0636	2.0779
C2	1.4301		1.2837	2.1639	2.1325	1.0829	2.9233	2.9233	3.1845
N3	2.3241	1.2837		1.4584	2.3245	2.0848	2.1060	2.1060	3.3809
C4	2.3076	2.1639	1.4584		1.4997	3.2192	1.0950	1.0950	2.3160
C5	1.2889	2.1325	2.3245	1.4997		3.1476	2.1733	2.1733	1.0846
H6	2.1723	1.0829	2.0848	3.2192	3.1476		3.9220	3.9220	4.1521
H7	3.0636	2.9233	2.1060	1.0950	2.1733	3.9220		1.7597	2.7436
H8	3.0636	2.9233	2.1060	1.0950	2.1733	3.9220	1.7597		2.7436
H9	2.0779	3.1845	3.3809	2.3160	1.0846	4.1521	2.7436	2.7436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.731	N1	C2	H6	118.982
N1	C5	C4	111.463	N1	C5	H9	121.960
C2	N1	C5	103.187	C2	N3	C4	104.033
N3	C2	H6	123.287	N3	C4	C5	103.585
N3	C4	H7	110.323	N3	C4	H8	110.323
C4	C5	H9	126.577	C5	C4	H7	112.849
C5	C4	H8	112.849	H7	C4	H8	106.939

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

using model chemistry: B2PLYP=FULLultrafine/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 (4H-Imidazole)

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

States and conformations

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