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	hartrees
Energy at 0K	-224.939068
Energy at 298.15K	-224.943534
HF Energy	-224.220004
Nuclear repulsion energy	152.138466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3281	2.49
2	A₁	3269	3269	9.73
3	A₁	1502	1502	16.55
4	A₁	1326	1326	44.57
5	A₁	1166	1166	26.24
6	A₁	1004	1004	2.05
7	A₁	920	920	4.10
8	A₂	888	888	0.00
9	A₂	570	570	0.00
10	B₁	868	868	0.68
11	B₁	779	779	20.92
12	B₁	533	533	28.85
13	B₂	3255	3255	1.12
14	B₂	1563	1563	17.72
15	B₂	1301	1301	0.00
16	B₂	1194	1194	5.83
17	B₂	1015	1015	56.77
18	B₂	792	792	0.06

Atom	y (Å)	z (Å)
C1	0.000	1.098
N2	1.176	0.373
N3	-1.176	0.373
C4	0.742	-0.877
C5	-0.742	-0.877
H6	0.000	2.190
H7	1.414	-1.739
H8	-1.414	-1.739

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3815	1.3815	2.1104	2.1104	1.0916	3.1703	3.1703
N2	1.3815		2.3514	1.3233	2.2893	2.1642	2.1255	3.3417
N3	1.3815	2.3514		2.2893	1.3233	2.1642	3.3417	2.1255
C4	2.1104	1.3233	2.2893		1.4840	3.1557	1.0928	2.3217
C5	2.1104	2.2893	1.3233	1.4840		3.1557	2.3217	1.0928
H6	1.0916	2.1642	2.1642	3.1557	3.1557		4.1757	4.1757
H7	3.1703	2.1255	3.3417	1.0928	2.3217	4.1757		2.8276
H8	3.1703	3.3417	2.1255	2.3217	1.0928	4.1757	2.8276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.542	C1	N3	C5	102.542
N2	C1	N3	116.652	N2	C1	H6	121.674
N2	C4	C5	109.132	N2	C4	H7	122.935
N3	C1	H6	121.674	N3	C5	C4	109.132
N3	C5	H8	122.935	C4	C5	H8	127.933
C5	C4	H7	127.933

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

using model chemistry: CCSD=FULL/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=FULL/cc-pVDZ

States and conformations

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