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	hartrees
Energy at 0K	-226.113841
Energy at 298.15K	-226.119891
HF Energy	-226.113841
Nuclear repulsion energy	167.154612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3075	6.36
2	A₁	3095	2958	1.36
3	A₁	1740	1663	23.60
4	A₁	1422	1359	1.10
5	A₁	1392	1331	28.14
6	A₁	1253	1198	4.29
7	A₁	1037	991	1.55
8	A₁	941	899	10.14
9	A₂	1161	1110	0.00
10	A₂	931	890	0.00
11	A₂	551	526	0.00
12	B₁	3135	2997	2.41
13	B₁	1009	964	22.47
14	B₁	828	791	5.35
15	B₁	379	363	37.42
16	B₂	3205	3063	1.56
17	B₂	1812	1732	0.38
18	B₂	1400	1338	35.50
19	B₂	1250	1194	2.59
20	B₂	1088	1040	36.76
21	B₂	935	894	67.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.199
N2	0.000	0.997	0.278
N3	0.000	-0.997	0.278
C4	0.000	0.728	-0.941
C5	0.000	-0.728	-0.941
H6	-0.893	0.000	1.826
H7	0.893	0.000	1.826
H8	0.000	1.469	-1.726
H9	0.000	-1.469	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3570	1.3570	2.2599	2.2599	1.0912	1.0912	3.2732	3.2732
N2	1.3570		1.9937	1.2480	2.1119	2.0463	2.0463	2.0592	3.1776
N3	1.3570	1.9937		2.1119	1.2480	2.0463	2.0463	3.1776	2.0592
C4	2.2599	1.2480	2.1119		1.4559	2.9969	2.9969	1.0800	2.3331
C5	2.2599	2.1119	1.2480	1.4559		2.9969	2.9969	2.3331	1.0800
H6	1.0912	2.0463	2.0463	2.9969	2.9969		1.7858	3.9464	3.9464
H7	1.0912	2.0463	2.0463	2.9969	2.9969	1.7858		3.9464	3.9464
H8	3.2732	2.0592	3.1776	1.0800	2.3331	3.9464	3.9464		2.9378
H9	3.2732	3.1776	2.0592	2.3331	1.0800	3.9464	3.9464	2.9378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.285	C1	N3	C5	120.285
N2	C1	N3	94.545	N2	C1	H6	112.955
N2	C1	H7	112.955	N2	C4	C5	102.443
N2	C4	H8	124.236	N3	C1	H6	112.955
N3	C1	H7	112.955	N3	C5	C4	102.443
N3	C5	H9	124.236	C4	C5	H9	133.320
C5	C4	H8	133.320	H6	C1	H7	109.829

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)

using model chemistry: M06-2X/aug-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	C	-0.391
2	N	-0.367
3	N	-0.367
4	C	-0.315
5	C	-0.315
6	H	0.383
7	H	0.383
8	H	0.495
9	H	0.495

<r²>	77.096
(<r²>)^1/2	8.780

All results from a given calculation for C3H4N2 (2H-Imidazole)

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)