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	hartrees
Energy at 0K	-224.855340
Energy at 298.15K	-224.861356
HF Energy	-224.855340
Nuclear repulsion energy	165.314937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3161	12.56
2	A₁	3086	2990	0.29
3	A₁	1662	1610	21.87
4	A₁	1445	1400	14.72
5	A₁	1346	1304	1.21
6	A₁	1231	1192	8.32
7	A₁	1015	983	15.67
8	A₁	869	842	6.82
9	A₂	1172	1136	0.00
10	A₂	945	916	0.00
11	A₂	567	549	0.00
12	B₁	3130	3032	0.16
13	B₁	1009	978	22.06
14	B₁	848	822	9.09
15	B₁	372	361	47.69
16	B₂	3245	3144	16.20
17	B₂	1708	1655	0.03
18	B₂	1303	1262	9.07
19	B₂	1248	1209	2.37
20	B₂	1059	1026	27.72
21	B₂	950	921	94.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.222
N2	0.000	0.998	0.283
N3	0.000	-0.998	0.283
C4	0.000	0.740	-0.957
C5	0.000	-0.740	-0.957
H6	-0.900	0.000	1.843
H7	0.900	0.000	1.843
H8	0.000	1.477	-1.745
H9	0.000	-1.477	-1.745

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3707	1.3707	2.3017	2.3017	1.0934	1.0934	3.3148	3.3148
N2	1.3707		1.9963	1.2664	2.1355	2.0593	2.0593	2.0839	3.1999
N3	1.3707	1.9963		2.1355	1.2664	2.0593	2.0593	3.1999	2.0839
C4	2.3017	1.2664	2.1355		1.4810	3.0329	3.0329	1.0788	2.3534
C5	2.3017	2.1355	1.2664	1.4810		3.0329	3.0329	2.3534	1.0788
H6	1.0934	2.0593	2.0593	3.0329	3.0329		1.8004	3.9834	3.9834
H7	1.0934	2.0593	2.0593	3.0329	3.0329	1.8004		3.9834	3.9834
H8	3.3148	2.0839	3.1999	1.0788	2.3534	3.9834	3.9834		2.9539
H9	3.3148	3.1999	2.0839	2.3534	1.0788	3.9834	3.9834	2.9539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.524	C1	N3	C5	121.524
N2	C1	N3	93.471	N2	C1	H6	112.894
N2	C1	H7	112.894	N2	C4	C5	101.740
N2	C4	H8	125.205	N3	C1	H6	112.894
N3	C1	H7	112.894	N3	C5	C4	101.740
N3	C5	H9	125.205	C4	C5	H9	133.055
C5	C4	H8	133.055	H6	C1	H7	110.830

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

using model chemistry: TPSSh/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	-0.083
2	N	-0.510
3	N	-0.510
4	C	0.018
5	C	0.018
6	H	0.299
7	H	0.299
8	H	0.234
9	H	0.234

<r²>	78.126
(<r²>)^1/2	8.839

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

using model chemistry: TPSSh/3-21G

States and conformations

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