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	hartrees
Energy at 0K	-226.038550
Energy at 298.15K	-226.033749
HF Energy	-226.192496
Nuclear repulsion energy	160.402589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3109	18.27
2	A₁	3069	2947	0.31
3	A₁	1726	1657	21.70
4	A₁	1437	1380	7.15
5	A₁	1405	1350	11.89
6	A₁	1266	1215	5.53
7	A₁	1040	998	2.77
8	A₁	935	898	12.00
9	A₂	1156	1111	0.00
10	A₂	920	883	0.00
11	A₂	549	527	0.00
12	B₁	3103	2979	0.15
13	B₁	1021	981	15.32
14	B₁	828	795	3.39
15	B₁	372	357	39.48
16	B₂	3223	3095	13.29
17	B₂	1793	1722	0.10
18	B₂	1399	1344	34.75
19	B₂	1256	1207	1.20
20	B₂	1091	1048	31.03
21	B₂	931	894	74.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.202
N2	0.000	0.997	0.281
N3	0.000	-0.997	0.281
C4	0.000	0.728	-0.947
C5	0.000	-0.728	-0.947
H6	-0.894	0.000	1.839
H7	0.894	0.000	1.839
H8	0.000	1.475	-1.734
H9	0.000	-1.475	-1.734

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3575	1.3575	2.2692	2.2692	1.0972	1.0972	3.2858	3.2858
N2	1.3575		1.9938	1.2571	2.1173	2.0542	2.0542	2.0707	3.1892
N3	1.3575	1.9938		2.1173	1.2571	2.0542	2.0542	3.1892	2.0707
C4	2.2692	1.2571	2.1173		1.4558	3.0149	3.0149	1.0851	2.3395
C5	2.2692	2.1173	1.2571	1.4558		3.0149	3.0149	2.3395	1.0851
H6	1.0972	2.0542	2.0542	3.0149	3.0149		1.7874	3.9672	3.9672
H7	1.0972	2.0542	2.0542	3.0149	3.0149	1.7874		3.9672	3.9672
H8	3.2858	2.0707	3.1892	1.0851	2.3395	3.9672	3.9672		2.9507
H9	3.2858	3.1892	2.0707	2.3395	1.0851	3.9672	3.9672	2.9507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	112.324	C1	N3	C5	112.324
N2	C1	N3	103.281	N2	C1	H6	110.992
N2	C1	H7	110.992	N2	C4	C5	106.036
N2	C4	H8	122.825	N3	C1	H6	110.992
N3	C1	H7	110.992	N3	C5	C4	106.036
N3	C5	H9	122.825	C4	C5	H9	131.140
C5	C4	H8	131.140	H6	C1	H7	109.484

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

using model chemistry: G3B3

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	-0.049
2	N	-0.346
3	N	-0.346
4	C	0.009
5	C	0.009
6	H	0.208
7	H	0.208
8	H	0.154
9	H	0.154

<r²>	77.050
(<r²>)^1/2	8.778

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

using model chemistry: G3B3

States and conformations

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