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	hartrees
Energy at 0K	-223.321691
Energy at 298.15K	-223.325926
HF Energy	-222.913455
Nuclear repulsion energy	151.408629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3374	3153	0.88
2	A₁	3343	3124	3.99
3	A₁	1450	1355	35.71
4	A₁	1348	1259	39.41
5	A₁	1115	1042	56.31
6	A₁	939	878	6.16
7	A₁	910	850	5.26
8	A₂	961	898	0.00
9	A₂	618	578	0.00
10	B₁	885	827	18.40
11	B₁	835	781	16.69
12	B₁	573	536	45.64
13	B₂	3327	3109	1.98
14	B₂	1525	1425	2.95
15	B₂	1329	1241	0.08
16	B₂	1197	1119	12.31
17	B₂	991	926	49.24
18	B₂	359	335	5.54

Atom	y (Å)	z (Å)
C1	0.000	1.133
N2	1.175	0.363
N3	-1.175	0.363
C4	0.748	-0.884
C5	-0.748	-0.884
H6	0.000	2.205
H7	1.402	-1.738
H8	-1.402	-1.738

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.4043	1.4043	2.1511	2.1511	1.0724	3.1946	3.1946
N2	1.4043		2.3494	1.3180	2.2922	2.1846	2.1132	3.3248
N3	1.4043	2.3494		2.2922	1.3180	2.1846	3.3248	2.1132
C4	2.1511	1.3180	2.2922		1.4970	3.1785	1.0752	2.3139
C5	2.1511	2.2922	1.3180	1.4970		3.1785	2.3139	1.0752
H6	1.0724	2.1846	2.1846	3.1785	3.1785		4.1848	4.1848
H7	3.1946	2.1132	3.3248	1.0752	2.3139	4.1848		2.8042
H8	3.1946	3.3248	2.1132	2.3139	1.0752	4.1848	2.8042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	104.359	C1	N3	C5	104.359
N2	C1	N3	113.546	N2	C1	H6	123.227
N2	C4	C5	108.868	N2	C4	H7	123.696
N3	C1	H6	123.227	N3	C5	C4	108.868
N3	C5	H8	123.696	C4	C5	H8	127.436
C5	C4	H7	127.436

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

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

using model chemistry: CISD/3-21G*

States and conformations

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