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	hartrees
Energy at 0K	-38.055285
Energy at 298.15K	-38.061480
HF Energy	-38.055285
Nuclear repulsion energy	86.803708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3409	3080	23.51
2	A₁	3248	2934	8.05
3	A₁	1874	1693	36.75
4	A₁	1575	1423	1.15
5	A₁	1515	1369	20.08
6	A₁	1320	1192	1.62
7	A₁	1103	996	2.64
8	A₁	1010	912	15.54
9	A₂	1268	1145	0.00
10	A₂	1026	927	0.00
11	A₂	581	525	0.00
12	B₁	3296	2978	5.21
13	B₁	1132	1023	29.89
14	B₁	913	825	6.04
15	B₁	383	346	38.41
16	B₂	3394	3066	10.22
17	B₂	1940	1752	0.44
18	B₂	1543	1394	56.20
19	B₂	1362	1231	3.57
20	B₂	1161	1049	50.34
21	B₂	991	895	68.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.200
N2	0.000	0.997	0.274
N3	0.000	-0.997	0.274
C4	0.000	0.732	-0.937
C5	0.000	-0.732	-0.937
H6	-0.890	0.000	1.820
H7	0.890	0.000	1.820
H8	0.000	1.466	-1.722
H9	0.000	-1.466	-1.722

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3610	1.3610	2.2586	2.2586	1.0846	1.0846	3.2692	3.2692
N2	1.3610		1.9945	1.2396	2.1106	2.0438	2.0438	2.0503	3.1702
N3	1.3610	1.9945		2.1106	1.2396	2.0438	2.0438	3.1702	2.0503
C4	2.2586	1.2396	2.1106		1.4632	2.9879	2.9879	1.0750	2.3333
C5	2.2586	2.1106	1.2396	1.4632		2.9879	2.9879	2.3333	1.0750
H6	1.0846	2.0438	2.0438	2.9879	2.9879		1.7798	3.9354	3.9354
H7	1.0846	2.0438	2.0438	2.9879	2.9879	1.7798		3.9354	3.9354
H8	3.2692	2.0503	3.1702	1.0750	2.3333	3.9354	3.9354		2.9311
H9	3.2692	3.1702	2.0503	2.3333	1.0750	3.9354	3.9354	2.9311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.504	C1	N3	C5	120.504
N2	C1	N3	94.238	N2	C1	H6	112.892
N2	C1	H7	112.892	N2	C4	C5	102.377
N2	C4	H8	124.563	N3	C1	H6	112.892
N3	C1	H7	112.892	N3	C5	C4	102.377
N3	C5	H9	124.563	C4	C5	H9	133.061
C5	C4	H8	133.061	H6	C1	H7	110.268

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

using model chemistry: HF/CEP-121G*

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	-0.383
2	N	-0.020
3	N	-0.020
4	C	-0.221
5	C	-0.221
6	H	0.224
7	H	0.224
8	H	0.209
9	H	0.209

<r²>	64.003
(<r²>)^1/2	8.000

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

using model chemistry: HF/CEP-121G*

States and conformations

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