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	hartrees
Energy at 0K	-225.561912
Energy at 298.15K	-225.567846
HF Energy	-224.812788
Nuclear repulsion energy	159.472010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3116	12.92
2	A'	3224	3094	8.79
3	A'	3079	2954	4.51
4	A'	1678	1610	37.55
5	A'	1593	1528	10.97
6	A'	1420	1363	11.97
7	A'	1332	1278	21.01
8	A'	1320	1266	9.38
9	A'	1273	1221	4.20
10	A'	1042	1000	49.75
11	A'	1016	974	12.74
12	A'	953	914	1.97
13	A'	885	849	6.20
14	A'	877	841	11.07
15	A"	3128	3001	3.63
16	A"	1168	1120	0.46
17	A"	1011	970	14.54
18	A"	965	926	0.38
19	A"	765	734	4.98
20	A"	559	536	20.75
21	A"	367	352	5.22

Atom	x (Å)	y (Å)	z (Å)
N1	-1.214	0.359	0.000
C2	0.000	1.140	0.000
N3	1.127	0.509	0.000
C4	0.741	-0.906	0.000
C5	-0.770	-0.859	0.000
H6	-0.073	2.232	0.000
H7	1.149	-1.418	0.891
H8	1.149	-1.418	-0.891
H9	-1.443	-1.724	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4435	2.3455	2.3285	1.2959	2.1933	3.0884	3.0884	2.0954
C2	1.4435		1.2913	2.1758	2.1415	1.0949	2.9427	2.9427	3.2069
N3	2.3455	1.2913		1.4665	2.3382	2.0998	2.1236	2.1236	3.4046
C4	2.3285	2.1758	1.4665		1.5117	3.2421	1.1062	1.1062	2.3326
C5	1.2959	2.1415	2.3382	1.5117		3.1683	2.1888	2.1888	1.0966
H6	2.1933	1.0949	2.0998	3.2421	3.1683		3.9517	3.9517	4.1867
H7	3.0884	2.9427	2.1236	1.1062	2.1888	3.9517		1.7826	2.7585
H8	3.0884	2.9427	2.1236	1.1062	2.1888	3.9517	1.7826		2.7585
H9	2.0954	3.2069	3.4046	2.3326	1.0966	4.1867	2.7585	2.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	118.006	N1	C2	H6	118.918
N1	C5	C4	111.837	N1	C5	H9	122.066
C2	N1	C5	102.709	C2	N3	C4	103.996
N3	C2	H6	123.076	N3	C4	C5	103.451
N3	C4	H7	110.484	N3	C4	H8	110.484
C4	C5	H9	126.097	C5	C4	H7	112.540
C5	C4	H8	112.540	H7	C4	H8	107.363

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

using model chemistry: QCISD/cc-pVDZ

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: QCISD/cc-pVDZ

States and conformations

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