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	hartrees
Energy at 0K	-225.562689
Energy at 298.15K	-225.568593
HF Energy	-224.807500
Nuclear repulsion energy	160.286724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3314	3113	7.22
2	A'	3291	3091	4.42
3	A'	3130	2940	0.90
4	A'	1623	1525	26.95
5	A'	1542	1448	5.85
6	A'	1446	1358	20.54
7	A'	1345	1264	21.41
8	A'	1329	1248	5.60
9	A'	1289	1210	5.61
10	A'	1057	993	54.17
11	A'	1016	954	8.20
12	A'	971	912	2.25
13	A'	880	827	7.58
14	A'	876	823	5.55
15	A"	3186	2992	0.10
16	A"	1166	1095	0.39
17	A"	1010	949	20.68
18	A"	949	891	0.13
19	A"	758	712	8.73
20	A"	557	523	19.67
21	A"	352	331	6.31

Atom	x (Å)	y (Å)	z (Å)
N1	-1.203	0.366	0.000
C2	0.000	1.140	0.000
N3	1.125	0.499	0.000
C4	0.728	-0.906	0.000
C5	-0.765	-0.858	0.000
H6	-0.067	2.217	0.000
H7	1.134	-1.408	0.881
H8	1.134	-1.408	-0.881
H9	-1.436	-1.706	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4302	2.3313	2.3118	1.2995	2.1723	3.0632	3.0632	2.0847
C2	1.4302		1.2950	2.1715	2.1396	1.0794	2.9250	2.9250	3.1876
N3	2.3313	1.2950		1.4594	2.3269	2.0914	2.1005	2.1005	3.3792
C4	2.3118	2.1715	1.4594		1.4943	3.2227	1.0923	1.0923	2.3073
C5	1.2995	2.1396	2.3269	1.4943		3.1539	2.1650	2.1650	1.0810
H6	2.1723	1.0794	2.0914	3.2227	3.1539		3.9195	3.9195	4.1554
H7	3.0632	2.9250	2.1005	1.0923	2.1650	3.9195		1.7616	2.7333
H8	3.0632	2.9250	2.1005	1.0923	2.1650	3.9195	1.7616		2.7333
H9	2.0847	3.1876	3.3792	2.3073	1.0810	4.1554	2.7333	2.7333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.536	N1	C2	H6	119.243
N1	C5	C4	111.487	N1	C5	H9	121.999
C2	N1	C5	103.121	C2	N3	C4	103.907
N3	C2	H6	123.221	N3	C4	C5	103.949
N3	C4	H7	109.969	N3	C4	H8	109.969
C4	C5	H9	126.514	C5	C4	H7	112.724
C5	C4	H8	112.724	H7	C4	H8	107.485

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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

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