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	hartrees
Energy at 0K	-225.475107
Energy at 298.15K	-225.481160
HF Energy	-224.842303
Nuclear repulsion energy	161.622918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3330	3081	14.93
2	A'	3305	3058	11.02
3	A'	3160	2924	4.06
4	A'	1773	1641	50.58
5	A'	1683	1557	17.61
6	A'	1503	1391	15.83
7	A'	1395	1291	26.33
8	A'	1385	1281	15.14
9	A'	1340	1240	4.46
10	A'	1094	1012	64.23
11	A'	1065	986	16.15
12	A'	990	916	2.10
13	A'	925	856	3.55
14	A'	914	846	13.67
15	A"	3202	2963	4.49
16	A"	1234	1142	0.39
17	A"	1070	990	16.05
18	A"	1019	943	0.25
19	A"	801	741	5.51
20	A"	586	542	26.55
21	A"	380	352	5.80

Atom	x (Å)	y (Å)	z (Å)
N1	-1.194	0.348	0.000
C2	0.000	1.129	0.000
N3	1.106	0.508	0.000
C4	0.736	-0.895	0.000
C5	-0.762	-0.850	0.000
H6	-0.079	2.205	0.000
H7	1.140	-1.397	0.879
H8	1.140	-1.397	-0.879
H9	-1.426	-1.703	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4269	2.3060	2.2954	1.2739	2.1660	3.0442	3.0442	2.0636
C2	1.4269		1.2684	2.1529	2.1205	1.0789	2.9071	2.9071	3.1702
N3	2.3060	1.2684		1.4505	2.3093	2.0697	2.0980	2.0980	3.3612
C4	2.2954	2.1529	1.4505		1.4980	3.2045	1.0901	1.0901	2.3078
C5	1.2739	2.1205	2.3093	1.4980		3.1303	2.1653	2.1653	1.0807
H6	2.1660	1.0789	2.0697	3.2045	3.1303		3.9026	3.9026	4.1330
H7	3.0442	2.9071	2.0980	1.0901	2.1653	3.9026		1.7577	2.7298
H8	3.0442	2.9071	2.0980	1.0901	2.1653	3.9026	1.7577		2.7298
H9	2.0636	3.1702	3.3612	2.3078	1.0807	4.1330	2.7298	2.7298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.522	N1	C2	H6	118.972
N1	C5	C4	111.550	N1	C5	H9	122.211
C2	N1	C5	103.317	C2	N3	C4	104.511
N3	C2	H6	123.506	N3	C4	C5	103.101
N3	C4	H7	110.530	N3	C4	H8	110.530
C4	C5	H9	126.239	C5	C4	H7	112.621
C5	C4	H8	112.621	H7	C4	H8	107.449

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

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

States and conformations

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