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	hartrees
Energy at 0K	-225.967314
Energy at 298.15K	-225.973237
HF Energy	-225.725989
Nuclear repulsion energy	160.432114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3265	13.78
2	A'	3245	3245	8.50
3	A'	3088	3088	1.51
4	A'	1653	1653	36.60
5	A'	1559	1559	9.63
6	A'	1440	1440	15.95
7	A'	1341	1341	23.50
8	A'	1323	1323	5.33
9	A'	1282	1282	7.45
10	A'	1045	1045	57.17
11	A'	1006	1006	9.79
12	A'	954	954	2.64
13	A'	883	883	2.02
14	A'	881	881	14.47
15	A"	3130	3130	1.77
16	A"	1172	1172	0.27
17	A"	1013	1013	11.29
18	A"	963	963	0.41
19	A"	761	761	5.24
20	A"	566	566	21.81
21	A"	368	368	7.28

Atom	x (Å)	y (Å)	z (Å)
N1	-1.203	0.361	0.000
C2	0.000	1.135	0.000
N3	1.122	0.504	0.000
C4	0.732	-0.903	0.000
C5	-0.767	-0.855	0.000
H6	-0.071	2.216	0.000
H7	1.138	-1.413	0.880
H8	1.138	-1.413	-0.880
H9	-1.435	-1.709	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4304	2.3294	2.3116	1.2926	2.1722	3.0665	3.0665	2.0833
C2	1.4304		1.2878	2.1658	2.1334	1.0825	2.9264	2.9264	3.1857
N3	2.3294	1.2878		1.4594	2.3269	2.0870	2.1089	2.1089	3.3812
C4	2.3116	2.1658	1.4594		1.4998	3.2203	1.0952	1.0952	2.3121
C5	1.2926	2.1334	2.3269	1.4998		3.1487	2.1712	2.1712	1.0838
H6	2.1722	1.0825	2.0870	3.2203	3.1487		3.9247	3.9247	4.1546
H7	3.0665	2.9264	2.1089	1.0952	2.1712	3.9247		1.7600	2.7353
H8	3.0665	2.9264	2.1089	1.0952	2.1712	3.9247	1.7600		2.7353
H9	2.0833	3.1857	3.3812	2.3121	1.0838	4.1546	2.7353	2.7353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.858	N1	C2	H6	118.983
N1	C5	C4	111.531	N1	C5	H9	122.232
C2	N1	C5	103.039	C2	N3	C4	103.891
N3	C2	H6	123.159	N3	C4	C5	103.682
N3	C4	H7	110.480	N3	C4	H8	110.480
C4	C5	H9	126.237	C5	C4	H7	112.654
C5	C4	H8	112.654	H7	C4	H8	106.937

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	N	-0.383
2	C	0.219
3	N	-0.377
4	C	-0.134
5	C	0.098
6	H	0.130
7	H	0.159
8	H	0.159
9	H	0.129

	x	y	z	Total
	0.025	-2.052	0.000	2.052
CHELPG
AIM
ESP

	x	y	z
x	6.041	-0.350	0.000
y	-0.350	7.207	0.000
z	0.000	0.000	3.436

<r²>	81.653
(<r²>)^1/2	9.036

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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