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	hartrees
Energy at 0K	-226.189565
Energy at 298.15K	-226.195590
HF Energy	-226.189565
Nuclear repulsion energy	161.506082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	3071	18.12
2	A₁	3071	2936	2.15
3	A₁	1593	1523	6.86
4	A₁	1408	1346	20.95
5	A₁	1347	1288	13.26
6	A₁	1025	980	1.00
7	A₁	975	932	1.04
8	A₁	857	819	5.96
9	A₂	1201	1148	0.00
10	A₂	1003	959	0.00
11	A₂	582	557	0.00
12	B₁	3107	2970	0.71
13	B₁	1034	988	28.16
14	B₁	850	813	1.01
15	B₁	392	374	30.59
16	B₂	3199	3058	8.27
17	B₂	1692	1617	0.50
18	B₂	1311	1253	2.36
19	B₂	1271	1215	0.41
20	B₂	1004	959	72.80
21	B₂	915	875	16.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.145
N2	0.000	1.090	0.284
N3	0.000	-1.090	0.284
C4	0.000	0.745	-0.912
C5	0.000	-0.745	-0.912
H6	-0.887	0.000	1.771
H7	0.887	0.000	1.771
H8	0.000	1.452	-1.722
H9	0.000	-1.452	-1.722

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3890	1.3890	2.1872	2.1872	1.0859	1.0859	3.2135	3.2135
N2	1.3890		2.1805	1.2448	2.1904	2.0462	2.0462	2.0384	3.2387
N3	1.3890	2.1805		2.1904	1.2448	2.0462	2.0462	3.2387	2.0384
C4	2.1872	1.2448	2.1904		1.4898	2.9223	2.9223	1.0756	2.3419
C5	2.1872	2.1904	1.2448	1.4898		2.9223	2.9223	2.3419	1.0756
H6	1.0859	2.0462	2.0462	2.9223	2.9223		1.7739	3.8856	3.8856
H7	1.0859	2.0462	2.0462	2.9223	2.9223	1.7739		3.8856	3.8856
H8	3.2135	2.0384	3.2387	1.0756	2.3419	3.8856	3.8856		2.9049
H9	3.2135	3.2387	2.0384	2.3419	1.0756	3.8856	3.8856	2.9049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	112.176	C1	N3	C5	112.176
N2	C1	N3	103.428	N2	C1	H6	110.945
N2	C1	H7	110.945	N2	C4	C5	106.110
N2	C4	H8	122.754	N3	C1	H6	110.945
N3	C1	H7	110.945	N3	C5	C4	106.110
N3	C5	H9	122.754	C4	C5	H9	131.136
C5	C4	H8	131.136	H6	C1	H7	109.528

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

using model chemistry: wB97X-D/cc-pVTZ

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	0.051
2	N	-0.189
3	N	-0.189
4	C	-0.066
5	C	-0.066
6	H	0.105
7	H	0.105
8	H	0.125
9	H	0.125

<r²>	80.773
(<r²>)^1/2	8.987

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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