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	hartrees
Energy at 0K	-221.872205
Energy at 298.15K	-221.878185
HF Energy	-221.872205
Nuclear repulsion energy	165.502306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3758	3068	27.27
2	A₁	3593	2934	24.23
3	A₁	2007	1638	11.85
4	A₁	1693	1383	2.89
5	A₁	1581	1291	11.07
6	A₁	1421	1161	4.33
7	A₁	1182	965	2.08
8	A₁	1042	851	12.77
9	A₂	1298	1060	0.00
10	A₂	1031	842	0.00
11	A₂	612	500	0.00
12	B₁	3704	3025	14.86
13	B₁	1164	950	6.56
14	B₁	924	755	0.78
15	B₁	339	277	35.53
16	B₂	3737	3051	0.51
17	B₂	2091	1707	2.08
18	B₂	1599	1306	11.77
19	B₂	1400	1143	7.94
20	B₂	1193	974	12.39
21	B₂	1048	855	58.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.235
N2	0.000	0.999	0.272
N3	0.000	-0.999	0.272
C4	0.000	0.731	-0.952
C5	0.000	-0.731	-0.952
H6	-0.902	0.000	1.854
H7	0.902	0.000	1.854
H8	0.000	1.465	-1.748
H9	0.000	-1.465	-1.748

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3879	1.3879	2.3063	2.3063	1.0941	1.0941	3.3238	3.3238
N2	1.3879		1.9986	1.2536	2.1195	2.0773	2.0773	2.0733	3.1869
N3	1.3879	1.9986		2.1195	1.2536	2.0773	2.0773	3.1869	2.0733
C4	2.3063	1.2536	2.1195		1.4614	3.0370	3.0370	1.0831	2.3358
C5	2.3063	2.1195	1.2536	1.4614		3.0370	3.0370	2.3358	1.0831
H6	1.0941	2.0773	2.0773	3.0370	3.0370		1.8047	3.9921	3.9921
H7	1.0941	2.0773	2.0773	3.0370	3.0370	1.8047		3.9921	3.9921
H8	3.3238	2.0733	3.1869	1.0831	2.3358	3.9921	3.9921		2.9308
H9	3.3238	3.1869	2.0733	2.3358	1.0831	3.9921	3.9921	2.9308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.568	C1	N3	C5	121.568
N2	C1	N3	92.115	N2	C1	H6	113.107
N2	C1	H7	113.107	N2	C4	C5	102.374
N2	C4	H8	124.913	N3	C1	H6	113.107
N3	C1	H7	113.107	N3	C5	C4	102.374
N3	C5	H9	124.913	C4	C5	H9	132.712
C5	C4	H8	132.712	H6	C1	H7	111.121

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

using model chemistry: HF/STO-3G

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	0.039
2	N	-0.271
3	N	-0.271
4	C	0.037
5	C	0.037
6	H	0.126
7	H	0.126
8	H	0.089
9	H	0.089

<r²>	77.136
(<r²>)^1/2	8.783

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

using model chemistry: HF/STO-3G

States and conformations

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