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	hartrees
Energy at 0K	-225.200175
Energy at 298.15K	-225.204711
HF Energy	-224.278633
Nuclear repulsion energy	153.974715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3297	3126	1.47
2	A₁	3284	3113	8.73
3	A₁	1504	1426	14.61
4	A₁	1351	1281	52.62
5	A₁	1186	1125	26.36
6	A₁	1020	967	1.83
7	A₁	935	887	3.18
8	A₂	935	887	0.00
9	A₂	581	551	0.00
10	B₁	910	863	0.31
11	B₁	811	769	21.89
12	B₁	543	515	31.07
13	B₂	3268	3099	0.38
14	B₂	1576	1494	18.55
15	B₂	1327	1258	0.01
16	B₂	1216	1153	7.93
17	B₂	1030	976	61.02
18	B₂	796	754	0.28

Atom	y (Å)	z (Å)
C1	0.000	1.090
N2	1.159	0.369
N3	-1.159	0.369
C4	0.732	-0.869
C5	-0.732	-0.869
H6	0.000	2.163
H7	1.391	-1.717
H8	-1.391	-1.717

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3656	1.3656	2.0921	2.0921	1.0723	3.1331	3.1331
N2	1.3656		2.3184	1.3094	2.2607	2.1360	2.0985	3.2943
N3	1.3656	2.3184		2.2607	1.3094	2.1360	3.2943	2.0985
C4	2.0921	1.3094	2.2607		1.4649	3.1191	1.0734	2.2862
C5	2.0921	2.2607	1.3094	1.4649		3.1191	2.2862	1.0734
H6	1.0723	2.1360	2.1360	3.1191	3.1191		4.1215	4.1215
H7	3.1331	2.0985	3.2943	1.0734	2.2862	4.1215		2.7815
H8	3.1331	3.2943	2.0985	2.2862	1.0734	4.1215	2.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.886	C1	N3	C5	102.886
N2	C1	N3	116.184	N2	C1	H6	121.908
N2	C4	C5	109.022	N2	C4	H7	123.152
N3	C1	H6	121.908	N3	C5	C4	109.022
N3	C5	H8	123.152	C4	C5	H8	127.826
C5	C4	H7	127.826

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

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

States and conformations

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