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	hartrees
Energy at 0K	-225.553956
Energy at 298.15K	-225.558424
HF Energy	-225.553956
Nuclear repulsion energy	153.662060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3114	2.00
2	A₁	3244	3103	13.06
3	A₁	1476	1412	24.45
4	A₁	1326	1268	54.57
5	A₁	1187	1136	27.77
6	A₁	1001	958	1.77
7	A₁	926	886	3.92
8	A₂	896	857	0.00
9	A₂	568	543	0.00
10	B₁	883	844	0.12
11	B₁	770	737	24.86
12	B₁	520	497	30.90
13	B₂	3230	3090	0.73
14	B₂	1551	1484	23.16
15	B₂	1294	1238	0.01
16	B₂	1196	1144	7.63
17	B₂	1035	990	73.52
18	B₂	802	767	0.05

Atom	y (Å)	z (Å)
C1	0.000	1.089
N2	1.161	0.370
N3	-1.161	0.370
C4	0.735	-0.870
C5	-0.735	-0.870
H6	0.000	2.171
H7	1.403	-1.722
H8	-1.403	-1.722

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3658	1.3658	2.0930	2.0930	1.0814	3.1417	3.1417
N2	1.3658		2.3221	1.3118	2.2655	2.1426	2.1056	3.3090
N3	1.3658	2.3221		2.2655	1.3118	2.1426	3.3090	2.1056
C4	2.0930	1.3118	2.2655		1.4692	3.1287	1.0823	2.3008
C5	2.0930	2.2655	1.3118	1.4692		3.1287	2.3008	1.0823
H6	1.0814	2.1426	2.1426	3.1287	3.1287		4.1376	4.1376
H7	3.1417	2.1056	3.3090	1.0823	2.3008	4.1376		2.8060
H8	3.1417	3.3090	2.1056	2.3008	1.0823	4.1376	2.8060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.810	C1	N3	C5	102.810
N2	C1	N3	116.438	N2	C1	H6	121.781
N2	C4	C5	108.971	N2	C4	H7	122.886
N3	C1	H6	121.781	N3	C5	C4	108.971
N3	C5	H8	122.886	C4	C5	H8	128.143
C5	C4	H7	128.143

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

using model chemistry: mPW1PW91/6-311G**

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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Number	Element	Mulliken
1	C	0.182
2	N	-0.308
3	N	-0.308
4	C	0.019
5	C	0.019
6	H	0.136
7	H	0.131
8	H	0.131

	x	y	z	Total
	0.000	0.000	-1.674	1.674
CHELPG
AIM
ESP

<r²>	75.831
(<r²>)^1/2	8.708

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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