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	hartrees
Energy at 0K	-38.971008
Energy at 298.15K	-38.977006
HF Energy	-38.971008
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3296	3296	22.46
2	A₁	3136	3136	0.46
3	A₁	1695	1695	16.67
4	A₁	1435	1435	29.60
5	A₁	1386	1386	15.64
6	A₁	1262	1262	9.64
7	A₁	1034	1034	1.64
8	A₁	918	918	17.24
9	A₂	1174	1174	0.00
10	A₂	913	913	0.00
11	A₂	551	551	0.00
12	B₁	3194	3194	0.55
13	B₁	1037	1037	16.55
14	B₁	843	843	17.73
15	B₁	355	355	55.68
16	B₂	3274	3274	6.83
17	B₂	1756	1756	0.36
18	B₂	1375	1375	17.68
19	B₂	1263	1263	10.09
20	B₂	1093	1093	50.80
21	B₂	932	932	78.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.232
N2	0.000	0.999	0.286
N3	0.000	-0.999	0.286
C4	0.000	0.746	-0.969
C5	0.000	-0.746	-0.969
H6	-0.896	0.000	1.865
H7	0.896	0.000	1.865
H8	0.000	1.499	-1.749
H9	0.000	-1.499	-1.749

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3759	1.3759	2.3238	2.3238	1.0967	1.0967	3.3370	3.3370
N2	1.3759		1.9971	1.2793	2.1487	2.0722	2.0722	2.0954	3.2216
N3	1.3759	1.9971		2.1487	1.2793	2.0722	2.0722	3.2216	2.0954
C4	2.3238	1.2793	2.1487		1.4923	3.0641	3.0641	1.0845	2.3771
C5	2.3238	2.1487	1.2793	1.4923		3.0641	3.0641	2.3771	1.0845
H6	1.0967	2.0722	2.0722	3.0641	3.0641		1.7911	4.0140	4.0140
H7	1.0967	2.0722	2.0722	3.0641	3.0641	1.7911		4.0140	4.0140
H8	3.3370	2.0954	3.2216	1.0845	2.3771	4.0140	4.0140		2.9983
H9	3.3370	3.2216	2.0954	2.3771	1.0845	4.0140	4.0140	2.9983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	122.089	C1	N3	C5	122.089
N2	C1	N3	93.063	N2	C1	H6	113.396
N2	C1	H7	113.396	N2	C4	C5	101.380
N2	C4	H8	124.648	N3	C1	H6	113.396
N3	C1	H7	113.396	N3	C5	C4	101.380
N3	C5	H9	124.648	C4	C5	H9	133.972
C5	C4	H8	133.972	H6	C1	H7	109.495

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

using model chemistry: wB97X-D/CEP-31G

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	-0.736
2	N	0.270
3	N	0.270
4	C	-0.448
5	C	-0.448
6	H	0.266
7	H	0.266
8	H	0.280
9	H	0.280

<r²>	65.863
(<r²>)^1/2	8.116

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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