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	hartrees
Energy at 0K	-225.040108
Energy at 298.15K	-225.044587
HF Energy	-224.223480
Nuclear repulsion energy	153.051999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3117	1.32
2	A₁	3279	3107	7.80
3	A₁	1479	1401	15.47
4	A₁	1335	1265	48.28
5	A₁	1170	1108	25.40
6	A₁	1011	958	1.78
7	A₁	924	876	3.81
8	A₂	901	854	0.00
9	A₂	573	543	0.00
10	B₁	880	834	0.75
11	B₁	789	748	16.94
12	B₁	536	508	29.84
13	B₂	3266	3094	0.47
14	B₂	1555	1473	14.37
15	B₂	1310	1241	0.03
16	B₂	1204	1141	6.46
17	B₂	1016	962	61.30
18	B₂	802	760	0.04

Atom	y (Å)	z (Å)
C1	0.000	1.094
N2	1.168	0.371
N3	-1.168	0.371
C4	0.737	-0.874
C5	-0.737	-0.874
H6	0.000	2.175
H7	1.402	-1.726
H8	-1.402	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3732	1.3732	2.1015	2.1015	1.0804	3.1499	3.1499
N2	1.3732		2.3350	1.3174	2.2753	2.1484	2.1107	3.3170
N3	1.3732	2.3350		2.2753	1.3174	2.1484	3.3170	2.1107
C4	2.1015	1.3174	2.2753		1.4739	3.1363	1.0813	2.3026
C5	2.1015	2.2753	1.3174	1.4739		3.1363	2.3026	1.0813
H6	1.0804	2.1484	2.1484	3.1363	3.1363		4.1454	4.1454
H7	3.1499	2.1107	3.3170	1.0813	2.3026	4.1454		2.8040
H8	3.1499	3.3170	2.1107	2.3026	1.0813	4.1454	2.8040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.694	C1	N3	C5	102.694
N2	C1	N3	116.462	N2	C1	H6	121.769
N2	C4	C5	109.075	N2	C4	H7	122.972
N3	C1	H6	121.769	N3	C5	C4	109.075
N3	C5	H8	122.972	C4	C5	H8	127.953
C5	C4	H7	127.953

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

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

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