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	hartrees
Energy at 0K	-225.822318
Energy at 298.15K	-225.828342
HF Energy	-225.656067
Nuclear repulsion energy	161.347284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3698	3698	51.56
2	A'	3343	3343	1.89
3	A'	3329	3329	2.15
4	A'	3319	3319	2.07
5	A'	1559	1559	18.69
6	A'	1492	1492	10.91
7	A'	1433	1433	16.30
8	A'	1356	1356	10.80
9	A'	1290	1290	2.64
10	A'	1176	1176	0.83
11	A'	1126	1126	12.35
12	A'	1113	1113	13.14
13	A'	1069	1069	32.51
14	A'	956	956	3.10
15	A'	921	921	8.40
16	A"	866	866	8.03
17	A"	803	803	32.97
18	A"	738	738	27.27
19	A"	678	678	0.85
20	A"	651	651	91.12
21	A"	622	622	91.46

Atom	x (Å)	y (Å)
N1	0.000	1.116
C2	-1.113	0.295
C3	1.134	0.294
N4	-0.750	-0.985
C5	0.652	-1.001
H6	-0.003	2.122
H7	-2.123	0.672
H8	2.135	0.691
H9	1.207	-1.924

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3827	1.3998	2.2303	2.2152	1.0061	2.1688	2.1764	3.2709
C2	1.3827		2.2463	1.3297	2.1896	2.1374	1.0783	3.2713	3.2104
C3	1.3998	2.2463		2.2771	1.3824	2.1522	3.2783	1.0766	2.2200
N4	2.2303	1.3297	2.2771		1.4025	3.1949	2.1513	3.3362	2.1714
C5	2.2152	2.1896	1.3824	1.4025		3.1911	3.2405	2.2498	1.0771
H6	1.0061	2.1374	2.1522	3.1949	3.1911		2.5679	2.5725	4.2233
H7	2.1688	1.0783	3.2783	2.1513	3.2405	2.5679		4.2575	4.2226
H8	2.1764	3.2713	1.0766	3.3362	2.2498	2.5725	4.2575		2.7749
H9	3.2709	3.2104	2.2200	2.1714	1.0771	4.2233	4.2226	2.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	110.605	N1	C2	H7	123.105
N1	C3	C5	105.536	N1	C3	H8	122.466
C2	N1	C3	107.661	C2	N1	H6	126.224
C2	N4	C5	106.496	C3	N1	H6	126.115
C3	C5	N4	109.701	C3	C5	H9	128.590
N4	C2	H7	126.289	N4	C5	H9	121.709
C5	C3	H8	131.998

All results from a given calculation for C₃H₄N₂ (1H-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	-0.689
2	C	0.233
3	C	0.091
4	N	-0.408
5	C	-0.079
6	H	0.340
7	H	0.178
8	H	0.176
9	H	0.158

	x	y	z	Total
	1.350	3.797	0.000	4.030
CHELPG
AIM
ESP

	x	y	z
x	6.918	-0.201	0.000
y	-0.201	6.719	0.000
z	0.000	0.000	2.322

<r²>	81.405
(<r²>)^1/2	9.022

All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)