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	hartrees
Energy at 0K	-225.633172
Energy at 298.15K	-225.639052
HF Energy	-224.838049
Nuclear repulsion energy	159.676027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3208	3088
2	A'	3185	3066
3	A'	3041	2927
4	A'	1629	1568
5	A'	1539	1482
6	A'	1442	1388
7	A'	1319	1270
8	A'	1311	1262
9	A'	1273	1225
10	A'	1029	991
11	A'	1001	964
12	A'	948	912
13	A'	875	842
14	A'	869	837
15	A"	3084	2969
16	A"	1169	1125
17	A"	996	959
18	A"	930	896
19	A"	749	721
20	A"	551	531
21	A"	359	345

Atom	x (Å)	y (Å)	z (Å)
N1	-1.211	0.359	0.000
C2	0.000	1.140	0.000
N3	1.126	0.508	0.000
C4	0.738	-0.907	0.000
C5	-0.769	-0.859	0.000
H6	-0.073	2.226	0.000
H7	1.149	-1.411	0.887
H8	1.149	-1.411	-0.887
H9	-1.444	-1.716	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4409	2.3420	2.3246	1.2964	2.1864	3.0808	3.0808	2.0880
C2	1.4409		1.2914	2.1758	2.1423	1.0885	2.9353	2.9353	3.2000
N3	2.3420	1.2914		1.4668	2.3372	2.0950	2.1146	2.1146	3.3986
C4	2.3246	2.1758	1.4668		1.5084	3.2360	1.1001	1.1001	2.3277
C5	1.2964	2.1423	2.3372	1.5084		3.1631	2.1841	2.1841	1.0902
H6	2.1864	1.0885	2.0950	3.2360	3.1631		3.9382	3.9382	4.1733
H7	3.0808	2.9353	2.1146	1.1001	2.1841	3.9382		1.7746	2.7572
H8	3.0808	2.9353	2.1146	1.1001	2.1841	3.9382	1.7746		2.7572
H9	2.0880	3.2000	3.3986	2.3277	1.0902	4.1733	2.7572	2.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.895	N1	C2	H6	118.967
N1	C5	C4	111.725	N1	C5	H9	121.824
C2	N1	C5	102.874	C2	N3	C4	103.977
N3	C2	H6	123.138	N3	C4	C5	103.530
N3	C4	H7	110.113	N3	C4	H8	110.113
C4	C5	H9	126.451	C5	C4	H7	112.771
C5	C4	H8	112.771	H7	C4	H8	107.523

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

using model chemistry: CCSD(T)/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: CCSD(T)/6-311G*

States and conformations

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