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	hartrees
Energy at 0K	-224.967493
Energy at 298.15K	-224.971926
HF Energy	-224.231493
Nuclear repulsion energy	151.749611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3167	1.16
2	A₁	3257	3155	9.22
3	A₁	1464	1418	12.21
4	A₁	1313	1272	47.40
5	A₁	1152	1116	21.49
6	A₁	999	967	1.08
7	A₁	909	880	2.80
8	A₂	863	836	0.00
9	A₂	554	537	0.00
10	B₁	858	831	0.39
11	B₁	764	740	24.09
12	B₁	525	509	29.07
13	B₂	3243	3142	0.46
14	B₂	1528	1480	19.98
15	B₂	1290	1250	0.01
16	B₂	1182	1145	5.96
17	B₂	1006	974	54.76
18	B₂	796	771	0.12

Atom	y (Å)	z (Å)
C1	0.000	1.106
N2	1.176	0.374
N3	-1.176	0.374
C4	0.743	-0.882
C5	-0.743	-0.882
H6	0.000	2.196
H7	1.416	-1.742
H8	-1.416	-1.742

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3846	1.3846	2.1223	2.1223	1.0902	3.1805	3.1805
N2	1.3846		2.3512	1.3289	2.2933	2.1681	2.1302	3.3458
N3	1.3846	2.3512		2.2933	1.3289	2.1681	3.3458	2.1302
C4	2.1223	1.3289	2.2933		1.4858	3.1666	1.0919	2.3236
C5	2.1223	2.2933	1.3289	1.4858		3.1666	2.3236	1.0919
H6	1.0902	2.1681	2.1681	3.1666	3.1666		4.1850	4.1850
H7	3.1805	2.1302	3.3458	1.0919	2.3236	4.1850		2.8312
H8	3.1805	3.3458	2.1302	2.3236	1.0919	4.1850	2.8312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.891	C1	N3	C5	102.891
N2	C1	N3	116.216	N2	C1	H6	121.892
N2	C4	C5	109.001	N2	C4	H7	122.968
N3	C1	H6	121.892	N3	C5	C4	109.001
N3	C5	H8	122.968	C4	C5	H8	128.031
C5	C4	H7	128.031

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

using model chemistry: QCISD/aug-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: QCISD/aug-cc-pVDZ

States and conformations

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