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	hartrees
Energy at 0K	-225.665627
Energy at 298.15K	-225.671528
HF Energy	-224.839160
Nuclear repulsion energy	160.434725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3086	11.22
2	A'	3237	3065	6.78
3	A'	3094	2930	0.66
4	A'	1618	1533	21.97
5	A'	1537	1456	3.73
6	A'	1437	1361	24.84
7	A'	1331	1260	21.07
8	A'	1317	1247	6.16
9	A'	1278	1211	7.10
10	A'	1056	1000	52.30
11	A'	1020	966	8.66
12	A'	968	917	2.98
13	A'	881	834	10.97
14	A'	878	831	7.20
15	A"	3145	2979	0.50
16	A"	1175	1113	0.40
17	A"	999	946	18.14
18	A"	942	892	0.05
19	A"	751	711	10.57
20	A"	561	531	18.87
21	A"	352	334	7.81

Atom	x (Å)	y (Å)	z (Å)
N1	-1.204	0.362	0.000
C2	0.000	1.135	0.000
N3	1.124	0.501	0.000
C4	0.730	-0.902	0.000
C5	-0.765	-0.856	0.000
H6	-0.069	2.217	0.000
H7	1.140	-1.405	0.883
H8	1.140	-1.405	-0.883
H9	-1.441	-1.707	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4299	2.3313	2.3102	1.2952	2.1740	3.0655	3.0655	2.0831
C2	1.4299		1.2902	2.1635	2.1330	1.0847	2.9206	2.9206	3.1860
N3	2.3313	1.2902		1.4569	2.3259	2.0903	2.1004	2.1004	3.3838
C4	2.3102	2.1635	1.4569		1.4959	3.2199	1.0960	1.0960	2.3150
C5	1.2952	2.1330	2.3259	1.4959		3.1513	2.1708	2.1708	1.0862
H6	2.1740	1.0847	2.0903	3.2199	3.1513		3.9195	3.9195	4.1569
H7	3.0655	2.9206	2.1004	1.0960	2.1708	3.9195		1.7661	2.7446
H8	3.0655	2.9206	2.1004	1.0960	2.1708	3.9195	1.7661		2.7446
H9	2.0831	3.1860	3.3838	2.3150	1.0862	4.1569	2.7446	2.7446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.886	N1	C2	H6	119.027
N1	C5	C4	111.528	N1	C5	H9	121.783
C2	N1	C5	102.908	C2	N3	C4	103.750
N3	C2	H6	123.087	N3	C4	C5	103.929
N3	C4	H7	109.912	N3	C4	H8	109.912
C4	C5	H9	126.689	C5	C4	H7	112.854
C5	C4	H8	112.854	H7	C4	H8	107.357

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-311G*

States and conformations

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