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	hartrees
Energy at 0K	-224.694436
Energy at 298.15K	-224.700391
HF Energy	-224.694436
Nuclear repulsion energy	165.049592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3198	3198	17.52
2	A₁	3030	3030	0.02
3	A₁	1637	1637	24.11
4	A₁	1413	1413	15.45
5	A₁	1321	1321	0.18
6	A₁	1213	1213	9.46
7	A₁	1005	1005	17.27
8	A₁	832	832	5.65
9	A₂	1155	1155	0.00
10	A₂	918	918	0.00
11	A₂	559	559	0.00
12	B₁	3071	3071	0.01
13	B₁	985	985	16.72
14	B₁	827	827	9.78
15	B₁	369	369	46.47
16	B₂	3180	3180	20.23
17	B₂	1674	1674	0.01
18	B₂	1268	1268	9.51
19	B₂	1222	1222	2.63
20	B₂	1042	1042	18.84
21	B₂	953	953	102.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.222
N2	0.000	0.998	0.284
N3	0.000	-0.998	0.284
C4	0.000	0.744	-0.959
C5	0.000	-0.744	-0.959
H6	-0.902	0.000	1.848
H7	0.902	0.000	1.848
H8	0.000	1.482	-1.752
H9	0.000	-1.482	-1.752

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3699	1.3699	2.3044	2.3044	1.0978	1.0978	3.3227	3.3227
N2	1.3699		1.9962	1.2681	2.1400	2.0630	2.0630	2.0924	3.2083
N3	1.3699	1.9962		2.1400	1.2681	2.0630	2.0630	3.2083	2.0924
C4	2.3044	1.2681	2.1400		1.4885	3.0404	3.0404	1.0830	2.3630
C5	2.3044	2.1400	1.2681	1.4885		3.0404	3.0404	2.3630	1.0830
H6	1.0978	2.0630	2.0630	3.0404	3.0404		1.8040	3.9959	3.9959
H7	1.0978	2.0630	2.0630	3.0404	3.0404	1.8040		3.9959	3.9959
H8	3.3227	2.0924	3.2083	1.0830	2.3630	3.9959	3.9959		2.9632
H9	3.3227	3.2083	2.0924	2.3630	1.0830	3.9959	3.9959	2.9632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.687	C1	N3	C5	121.687
N2	C1	N3	93.533	N2	C1	H6	112.980
N2	C1	H7	112.980	N2	C4	C5	101.547
N2	C4	H8	125.546	N3	C1	H6	112.980
N3	C1	H7	112.980	N3	C5	C4	101.547
N3	C5	H9	125.546	C4	C5	H9	132.908
C5	C4	H8	132.908	H6	C1	H7	110.506

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

using model chemistry: B97D3/3-21G*

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	-0.081
2	N	-0.495
3	N	-0.495
4	C	0.029
5	C	0.029
6	H	0.289
7	H	0.289
8	H	0.217
9	H	0.217

<r²>	78.295
(<r²>)^1/2	8.848

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

using model chemistry: B97D3/3-21G*

States and conformations

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