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	hartrees
Energy at 0K	-225.340735
Energy at 298.15K	-225.345174
HF Energy	-225.104485
Nuclear repulsion energy	152.977882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3290	2.19
2	A₁	3280	3280	12.45
3	A₁	1468	1468	15.08
4	A₁	1337	1337	52.28
5	A₁	1175	1175	29.70
6	A₁	1016	1016	3.90
7	A₁	922	922	3.04
8	A₂	886	886	0.00
9	A₂	569	569	0.00
10	B₁	877	877	0.65
11	B₁	776	776	17.62
12	B₁	520	520	30.77
13	B₂	3267	3267	1.58
14	B₂	1561	1561	16.20
15	B₂	1318	1318	0.00
16	B₂	1214	1214	6.44
17	B₂	1017	1017	69.05
18	B₂	771	771	0.70

Atom	y (Å)	z (Å)
C1	0.000	1.094
N2	1.169	0.372
N3	-1.169	0.372
C4	0.734	-0.875
C5	-0.734	-0.875
H6	0.000	2.175
H7	1.399	-1.728
H8	-1.399	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3741	1.3741	2.1017	2.1017	1.0805	3.1496	3.1496
N2	1.3741		2.3383	1.3210	2.2755	2.1484	2.1126	3.3171
N3	1.3741	2.3383		2.2755	1.3210	2.1484	3.3171	2.1126
C4	2.1017	1.3210	2.2755		1.4681	3.1369	1.0811	2.2967
C5	2.1017	2.2755	1.3210	1.4681		3.1369	2.2967	1.0811
H6	1.0805	2.1484	2.1484	3.1369	3.1369		4.1456	4.1456
H7	3.1496	2.1126	3.3171	1.0811	2.2967	4.1456		2.7970
H8	3.1496	3.3171	2.1126	2.2967	1.0811	4.1456	2.7970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.466	C1	N3	C5	102.466
N2	C1	N3	116.606	N2	C1	H6	121.697
N2	C4	C5	109.231	N2	C4	H7	122.844
N3	C1	H6	121.697	N3	C5	C4	109.231
N3	C5	H8	122.844	C4	C5	H8	127.926
C5	C4	H7	127.926

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

using model chemistry: B2PLYP=FULL/6-31G**

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: B2PLYP=FULL/6-31G**

States and conformations

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