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	hartrees
Energy at 0K	-225.472647
Energy at 298.15K	-225.477122
HF Energy	-225.176302
Nuclear repulsion energy	153.538785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3118	1.17
2	A₁	3251	3108	11.26
3	A₁	1447	1383	13.03
4	A₁	1327	1269	52.31
5	A₁	1174	1122	29.42
6	A₁	1005	960	2.34
7	A₁	921	880	2.66
8	A₂	914	874	0.00
9	A₂	573	547	0.00
10	B₁	900	860	0.22
11	B₁	785	750	22.18
12	B₁	523	500	30.17
13	B₂	3238	3095	0.53
14	B₂	1541	1473	18.36
15	B₂	1306	1248	0.00
16	B₂	1205	1151	6.27
17	B₂	1014	969	73.49
18	B₂	770	736	1.36

Atom	y (Å)	z (Å)
C1	0.000	1.093
N2	1.162	0.371
N3	-1.162	0.371
C4	0.732	-0.873
C5	-0.732	-0.873
H6	0.000	2.170
H7	1.395	-1.722
H8	-1.395	-1.722

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3687	1.3687	2.0976	2.0976	1.0766	3.1416	3.1416
N2	1.3687		2.3249	1.3156	2.2661	2.1420	2.1052	3.3044
N3	1.3687	2.3249		2.2661	1.3156	2.1420	3.3044	2.1052
C4	2.0976	1.3156	2.2661		1.4642	3.1292	1.0773	2.2905
C5	2.0976	2.2661	1.3156	1.4642		3.1292	2.2905	1.0773
H6	1.0766	2.1420	2.1420	3.1292	3.1292		4.1339	4.1339
H7	3.1416	2.1052	3.3044	1.0773	2.2905	4.1339		2.7905
H8	3.1416	3.3044	2.1052	2.2905	1.0773	4.1339	2.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.768	C1	N3	C5	102.768
N2	C1	N3	116.277	N2	C1	H6	121.861
N2	C4	C5	109.094	N2	C4	H7	122.914
N3	C1	H6	121.861	N3	C5	C4	109.094
N3	C5	H8	122.914	C4	C5	H8	127.992
C5	C4	H7	127.992

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C3H3N2 (imidazolyl radical)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

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