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	hartrees
Energy at 0K	-225.182878
Energy at 298.15K	-225.188780
HF Energy	-224.665881
Nuclear repulsion energy	157.304583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3137	7.54
2	A'	3233	3102	6.07
3	A'	3064	2940	1.23
4	A'	1618	1553	15.58
5	A'	1554	1491	3.21
6	A'	1492	1431	15.15
7	A'	1320	1266	15.01
8	A'	1306	1253	1.89
9	A'	1299	1246	7.37
10	A'	992	952	34.91
11	A'	951	913	6.42
12	A'	934	896	1.30
13	A'	855	820	15.81
14	A'	842	808	4.34
15	A"	3111	2985	2.78
16	A"	1170	1122	0.17
17	A"	1031	989	17.52
18	A"	921	883	0.28
19	A"	780	748	12.76
20	A"	565	542	23.31
21	A"	390	374	8.26

Atom	x (Å)	y (Å)	z (Å)
N1	1.149	0.547	0.000
C2	0.778	-0.885	0.000
N3	-0.499	-1.142	0.000
C4	-1.179	0.205	0.000
C5	0.000	1.174	0.000
H6	1.556	-1.642	0.000
H7	-1.817	0.292	0.893
H8	-1.817	0.292	-0.893
H9	-0.071	2.260	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4794	2.3596	2.3530	1.3095	2.2260	3.1085	3.1085	2.1033
C2	1.4794		1.3029	2.2404	2.2019	1.0848	2.9867	2.9867	3.2578
N3	2.3596	1.3029		1.5084	2.3692	2.1150	2.1423	2.1423	3.4282
C4	2.3530	2.2404	1.5084		1.5262	3.2999	1.1013	1.1013	2.3343
C5	1.3095	2.2019	2.3692	1.5262		3.2174	2.2089	2.2089	1.0877
H6	2.2260	1.0848	2.1150	3.2999	3.2174		3.9893	3.9893	4.2272
H7	3.1085	2.9867	2.1423	1.1013	2.2089	3.9893		1.7864	2.7785
H8	3.1085	2.9867	2.1423	1.1013	2.2089	3.9893	1.7864		2.7785
H9	2.1033	3.2578	3.4282	2.3343	1.0877	4.2272	2.7785	2.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	115.861	N1	C2	H6	119.690
N1	C5	C4	111.927	N1	C5	H9	122.391
C2	N1	C5	104.121	C2	N3	C4	105.442
N3	C2	H6	124.449	N3	C4	C5	102.649
N3	C4	H7	109.358	N3	C4	H8	109.358
C4	C5	H9	125.682	C5	C4	H7	113.439
C5	C4	H8	113.439	H7	C4	H8	108.391

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

using model chemistry: CCD/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: CCD/6-31G

States and conformations

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