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	hartrees
Energy at 0K	-225.471268
Energy at 298.15K	-225.477324
HF Energy	-224.842371
Nuclear repulsion energy	161.691313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3333	3096	14.61
2	A'	3307	3073	10.65
3	A'	3163	2938	3.73
4	A'	1778	1652	49.63
5	A'	1688	1568	17.20
6	A'	1503	1397	16.21
7	A'	1397	1298	26.45
8	A'	1386	1288	14.99
9	A'	1341	1246	4.36
10	A'	1097	1019	63.68
11	A'	1068	992	16.04
12	A'	991	921	2.08
13	A'	927	861	3.64
14	A'	916	851	13.70
15	A"	3205	2978	4.17
16	A"	1235	1147	0.39
17	A"	1070	995	16.22
18	A"	1020	947	0.27
19	A"	801	745	5.62
20	A"	587	546	26.42
21	A"	380	353	5.87

Atom	x (Å)	y (Å)	z (Å)
N1	-1.194	0.347	0.000
C2	0.000	1.128	0.000
N3	1.105	0.508	0.000
C4	0.735	-0.894	0.000
C5	-0.762	-0.850	0.000
H6	-0.079	2.204	0.000
H7	1.140	-1.396	0.879
H8	1.140	-1.396	-0.879
H9	-1.426	-1.702	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4263	2.3045	2.2941	1.2731	2.1655	3.0430	3.0430	2.0629
C2	1.4263		1.2676	2.1521	2.1199	1.0787	2.9061	2.9061	3.1695
N3	2.3045	1.2676		1.4499	2.3085	2.0690	2.0972	2.0972	3.3602
C4	2.2941	2.1521	1.4499		1.4975	3.2036	1.0900	1.0900	2.3073
C5	1.2731	2.1199	2.3085	1.4975		3.1296	2.1650	2.1650	1.0805
H6	2.1655	1.0787	2.0690	3.2036	3.1296		3.9015	3.9015	4.1321
H7	3.0430	2.9061	2.0972	1.0900	2.1650	3.9015		1.7574	2.7296
H8	3.0430	2.9061	2.0972	1.0900	2.1650	3.9015	1.7574		2.7296
H9	2.0629	3.1695	3.3602	2.3073	1.0805	4.1321	2.7296	2.7296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.496	N1	C2	H6	118.985
N1	C5	C4	111.526	N1	C5	H9	122.226
C2	N1	C5	103.353	C2	N3	C4	104.528
N3	C2	H6	123.519	N3	C4	C5	103.097
N3	C4	H7	110.519	N3	C4	H8	110.519
C4	C5	H9	126.248	C5	C4	H7	112.638
C5	C4	H8	112.638	H7	C4	H8	107.441

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

using model chemistry: CID/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: CID/6-311G*

States and conformations

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