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	hartrees
Energy at 0K	-225.125411
Energy at 298.15K	-225.129911
HF Energy	-224.277991
Nuclear repulsion energy	153.385236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3083	1.30
2	A₁	3263	3072	9.11
3	A₁	1489	1402	14.61
4	A₁	1336	1257	51.29
5	A₁	1174	1105	26.41
6	A₁	1011	951	1.63
7	A₁	927	873	3.23
8	A₂	912	858	0.00
9	A₂	575	541	0.00
10	B₁	889	837	0.36
11	B₁	794	748	22.46
12	B₁	538	506	30.85
13	B₂	3250	3059	0.44
14	B₂	1562	1470	18.40
15	B₂	1314	1237	0.01
16	B₂	1203	1132	7.68
17	B₂	1020	960	59.58
18	B₂	787	741	0.28

Atom	y (Å)	z (Å)
C1	0.000	1.093
N2	1.164	0.370
N3	-1.164	0.370
C4	0.736	-0.872
C5	-0.736	-0.872
H6	0.000	2.171
H7	1.399	-1.723
H8	-1.399	-1.723

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3707	1.3707	2.0987	2.0987	1.0776	3.1446	3.1446
N2	1.3707		2.3283	1.3140	2.2697	2.1446	2.1060	3.3088
N3	1.3707	2.3283		2.2697	1.3140	2.1446	3.3088	2.1060
C4	2.0987	1.3140	2.2697		1.4711	3.1308	1.0787	2.2976
C5	2.0987	2.2697	1.3140	1.4711		3.1308	2.2976	1.0787
H6	1.0776	2.1446	2.1446	3.1308	3.1308		4.1376	4.1376
H7	3.1446	2.1060	3.3088	1.0787	2.2976	4.1376		2.7975
H8	3.1446	3.3088	2.1060	2.2976	1.0787	4.1376	2.7975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.823	C1	N3	C5	102.823
N2	C1	N3	116.277	N2	C1	H6	121.861
N2	C4	C5	109.039	N2	C4	H7	123.024
N3	C1	H6	121.861	N3	C5	C4	109.039
N3	C5	H8	123.024	C4	C5	H8	127.937
C5	C4	H7	127.937

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

using model chemistry: CCSD/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/cc-pVTZ

States and conformations

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