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	hartrees
Energy at 0K	-225.171501
Energy at 298.15K	-225.177308
HF Energy	-224.691287
Nuclear repulsion energy	155.602156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3161	8.67
2	A'	3243	3124	6.87
3	A'	3067	2954	2.32
4	A'	1488	1433	11.91
5	A'	1468	1414	23.05
6	A'	1407	1355	2.90
7	A'	1287	1240	14.85
8	A'	1268	1222	2.98
9	A'	1264	1218	13.09
10	A'	964	929	39.95
11	A'	930	896	3.48
12	A'	909	875	1.28
13	A'	826	796	13.88
14	A'	809	779	7.57
15	A"	3136	3021	3.68
16	A"	1135	1093	0.21
17	A"	1011	973	20.05
18	A"	907	873	0.62
19	A"	752	724	19.42
20	A"	557	536	19.60
21	A"	383	369	9.63

Atom	x (Å)	y (Å)	z (Å)
N1	-1.237	0.362	0.000
C2	0.000	1.189	0.000
N3	1.150	0.525	0.000
C4	0.754	-0.943	0.000
C5	-0.785	-0.893	0.000
H6	-0.085	2.273	0.000
H7	1.172	-1.428	0.900
H8	1.172	-1.428	-0.900
H9	-1.463	-1.747	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4882	2.3928	2.3814	1.3345	2.2313	3.1337	3.1337	2.1216
C2	1.4882		1.3278	2.2621	2.2257	1.0870	3.0054	3.0054	3.2808
N3	2.3928	1.3278		1.5210	2.3994	2.1399	2.1504	2.1504	3.4630
C4	2.3814	2.2621	1.5210		1.5403	3.3239	1.1042	1.1042	2.3585
C5	1.3345	2.2257	2.3994	1.5403		3.2428	2.2198	2.2198	1.0903
H6	2.2313	1.0870	2.1399	3.3239	3.2428		4.0105	4.0105	4.2499
H7	3.1337	3.0054	2.1504	1.1042	2.2198	4.0105		1.8001	2.8031
H8	3.1337	3.0054	2.1504	1.1042	2.2198	4.0105	1.8001		2.8031
H9	2.1216	3.2808	3.4630	2.3585	1.0903	4.2499	2.8031	2.8031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.240	N1	C2	H6	119.279
N1	C5	C4	111.662	N1	C5	H9	121.757
C2	N1	C5	103.956	C2	N3	C4	104.924
N3	C2	H6	124.481	N3	C4	C5	103.218
N3	C4	H7	108.961	N3	C4	H8	108.961
C4	C5	H9	126.582	C5	C4	H7	113.119
C5	C4	H8	113.119	H7	C4	H8	109.192

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

using model chemistry: MP2/LANL2DZ

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: MP2/LANL2DZ

States and conformations

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