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	hartrees
Energy at 0K	-225.096097
Energy at 298.15K	-225.100460
HF Energy	-224.267715
Nuclear repulsion energy	153.251286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3292	3119	1.72
2	A₁	3278	3106	9.66
3	A₁	1485	1407	16.46
4	A₁	1342	1271	52.03
5	A₁	1168	1107	28.01
6	A₁	1007	954	1.97
7	A₁	933	884	2.17
8	A₂	766	726	0.00
9	A₂	548	519	0.00
10	B₁	784	743	0.01
11	B₁	750	711	26.35
12	B₁	511	484	27.93
13	B₂	3266	3094	0.53
14	B₂	1562	1480	19.14
15	B₂	1326	1256	0.09
16	B₂	1213	1149	8.68
17	B₂	1016	963	53.38
18	B₂	770	729	1.48

Atom	y (Å)	z (Å)
C1	0.000	1.096
N2	1.165	0.369
N3	-1.165	0.369
C4	0.737	-0.873
C5	-0.737	-0.873
H6	0.000	2.174
H7	1.401	-1.724
H8	-1.401	-1.724

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3729	1.3729	2.1022	2.1022	1.0780	3.1486	3.1486
N2	1.3729		2.3293	1.3135	2.2712	2.1481	2.1062	3.3109
N3	1.3729	2.3293		2.2712	1.3135	2.1481	3.3109	2.1062
C4	2.1022	1.3135	2.2712		1.4739	3.1347	1.0793	2.3009
C5	2.1022	2.2712	1.3135	1.4739		3.1347	2.3009	1.0793
H6	1.0780	2.1481	2.1481	3.1347	3.1347		4.1419	4.1419
H7	3.1486	2.1062	3.3109	1.0793	2.3009	4.1419		2.8017
H8	3.1486	3.3109	2.1062	2.3009	1.0793	4.1419	2.8017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.967	C1	N3	C5	102.967
N2	C1	N3	116.058	N2	C1	H6	121.971
N2	C4	C5	109.004	N2	C4	H7	123.037
N3	C1	H6	121.971	N3	C5	C4	109.004
N3	C5	H8	123.037	C4	C5	H8	127.959
C5	C4	H7	127.959

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

using model chemistry: CCSD=FULL/TZVP

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=FULL/TZVP

States and conformations

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