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	hartrees
Energy at 0K	-226.085701
Energy at 298.15K	-226.091641
HF Energy	-225.797892
Nuclear repulsion energy	160.923337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3101	10.62
2	A'	3210	3079	8.10
3	A'	3061	2937	2.03
4	A'	1631	1565	39.65
5	A'	1535	1472	8.69
6	A'	1412	1355	20.04
7	A'	1325	1271	25.42
8	A'	1309	1256	5.43
9	A'	1267	1215	7.06
10	A'	1035	993	58.80
11	A'	997	957	10.49
12	A'	946	908	3.53
13	A'	881	845	1.31
14	A'	880	844	16.28
15	A"	3095	2970	0.80
16	A"	1167	1120	0.44
17	A"	1009	969	14.57
18	A"	970	930	1.07
19	A"	757	727	5.61
20	A"	568	545	21.08
21	A"	372	357	5.90

Atom	x (Å)	y (Å)	z (Å)
N1	-1.197	0.352	0.000
C2	0.000	1.138	0.000
N3	1.111	0.507	0.000
C4	0.736	-0.899	0.000
C5	-0.766	-0.856	0.000
H6	-0.080	2.215	0.000
H7	1.141	-1.406	0.878
H8	1.141	-1.406	-0.878
H9	-1.426	-1.713	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4311	2.3129	2.3026	1.2829	2.1716	3.0542	3.0542	2.0779
C2	1.4311		1.2775	2.1659	2.1355	1.0804	2.9230	2.9230	3.1873
N3	2.3129	1.2775		1.4557	2.3196	2.0822	2.1056	2.1056	3.3715
C4	2.3026	2.1659	1.4557		1.5024	3.2195	1.0919	1.0919	2.3105
C5	1.2829	2.1355	2.3196	1.5024		3.1465	2.1702	2.1702	1.0820
H6	2.1716	1.0804	2.0822	3.2195	3.1465		3.9211	3.9211	4.1521
H7	3.0542	2.9230	2.1056	1.0919	2.1702	3.9211		1.7568	2.7308
H8	3.0542	2.9230	2.1056	1.0919	2.1702	3.9211	1.7568		2.7308
H9	2.0779	3.1873	3.3715	2.3105	1.0820	4.1521	2.7308	2.7308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.160	N1	C2	H6	119.029
N1	C5	C4	111.283	N1	C5	H9	122.736
C2	N1	C5	103.647	C2	N3	C4	104.638
N3	C2	H6	123.812	N3	C4	C5	103.272
N3	C4	H7	110.669	N3	C4	H8	110.669
C4	C5	H9	125.982	C5	C4	H7	112.582
C5	C4	H8	112.582	H7	C4	H8	107.113

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.208
2	C	0.035
3	N	-0.236
4	C	-0.054
5	C	-0.065
6	H	0.138
7	H	0.117
8	H	0.117
9	H	0.156

	x	y	z
x	6.774	-0.311	0.000
y	-0.311	7.779	0.000
z	0.000	0.000	4.349

<r²>	81.454
(<r²>)^1/2	9.025

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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