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	hartrees
Energy at 0K	-225.547116
Energy at 298.15K	-225.553085
HF Energy	-224.802333
Nuclear repulsion energy	160.463682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3100	13.96
2	A'	3285	3080	9.39
3	A'	3132	2936	3.02
4	A'	1721	1613	27.67
5	A'	1645	1542	7.67
6	A'	1486	1393	10.75
7	A'	1372	1286	21.46
8	A'	1358	1273	6.58
9	A'	1319	1236	3.39
10	A'	1061	995	54.53
11	A'	1030	966	5.08
12	A'	977	916	1.54
13	A'	895	839	7.73
14	A'	887	832	8.52
15	A"	3180	2982	3.44
16	A"	1198	1123	0.33
17	A"	1035	970	14.41
18	A"	970	910	0.13
19	A"	783	734	5.07
20	A"	567	532	22.06
21	A"	371	348	5.72

Atom	x (Å)	y (Å)	z (Å)
N1	-1.205	0.353	0.000
C2	0.000	1.138	0.000
N3	1.118	0.509	0.000
C4	0.737	-0.902	0.000
C5	-0.765	-0.857	0.000
H6	-0.076	2.215	0.000
H7	1.144	-1.404	0.881
H8	1.144	-1.404	-0.881
H9	-1.426	-1.713	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4384	2.3283	2.3124	1.2872	2.1782	3.0630	3.0630	2.0779
C2	1.4384		1.2826	2.1691	2.1362	1.0803	2.9234	2.9234	3.1876
N3	2.3283	1.2826		1.4616	2.3258	2.0827	2.1061	2.1061	3.3771
C4	2.3124	2.1691	1.4616		1.5024	3.2219	1.0925	1.0925	2.3092
C5	1.2872	2.1362	2.3258	1.5024		3.1484	2.1725	2.1725	1.0816
H6	2.1782	1.0803	2.0827	3.2219	3.1484		3.9198	3.9198	4.1540
H7	3.0630	2.9234	2.1061	1.0925	2.1725	3.9198		1.7618	2.7337
H8	3.0630	2.9234	2.1061	1.0925	2.1725	3.9198	1.7618		2.7337
H9	2.0779	3.1876	3.3771	2.3092	1.0816	4.1540	2.7337	2.7337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.555	N1	C2	H6	119.043
N1	C5	C4	111.745	N1	C5	H9	122.371
C2	N1	C5	103.070	C2	N3	C4	104.259
N3	C2	H6	123.402	N3	C4	C5	103.370
N3	C4	H7	110.257	N3	C4	H8	110.257
C4	C5	H9	125.884	C5	C4	H7	112.737
C5	C4	H8	112.737	H7	C4	H8	107.475

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

using model chemistry: CCD/6-31G**

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: CCD/6-31G**

States and conformations

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