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	hartrees
Energy at 0K	-225.012541
Energy at 298.15K	-225.016920
HF Energy	-224.230628
Nuclear repulsion energy	151.460766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3249	3155
2	A₁	3240	3147
3	A₁	1444	1402
4	A₁	1301	1263
5	A₁	1143	1110
6	A₁	988	959
7	A₁	898	872
8	A₂	843	819
9	A₂	536	521
10	B₁	850	826
11	B₁	758	737
12	B₁	514	500
13	B₂	3226	3133
14	B₂	1514	1471
15	B₂	1277	1240
16	B₂	1174	1140
17	B₂	991	963
18	B₂	762	740

Atom	y (Å)	z (Å)
C1	0.000	1.107
N2	1.179	0.375
N3	-1.179	0.375
C4	0.742	-0.884
C5	-0.742	-0.884
H6	0.000	2.199
H7	1.416	-1.744
H8	-1.416	-1.744

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3879	1.3879	2.1248	2.1248	1.0916	3.1836	3.1836
N2	1.3879		2.3588	1.3330	2.2976	2.1714	2.1328	3.3512
N3	1.3879	2.3588		2.2976	1.3330	2.1714	3.3512	2.1328
C4	2.1248	1.3330	2.2976		1.4847	3.1707	1.0929	2.3238
C5	2.1248	2.2976	1.3330	1.4847		3.1707	2.3238	1.0929
H6	1.0916	2.1714	2.1714	3.1707	3.1707		4.1895	4.1895
H7	3.1836	2.1328	3.3512	1.0929	2.3238	4.1895		2.8327
H8	3.1836	3.3512	2.1328	2.3238	1.0929	4.1895	2.8327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.673	C1	N3	C5	102.673
N2	C1	N3	116.377	N2	C1	H6	121.812
N2	C4	C5	109.139	N2	C4	H7	122.783
N3	C1	H6	121.812	N3	C5	C4	109.139
N3	C5	H8	122.783	C4	C5	H8	128.078
C5	C4	H7	128.078

All results from a given calculation for C₃H₃N₂ (imidazolyl radical)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

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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All results from a given calculation for C3H3N2 (imidazolyl radical)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃N₂ (imidazolyl radical)