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	hartrees
Energy at 0K	-225.571359
Energy at 298.15K	-225.575811
HF Energy	-225.571359
Nuclear repulsion energy	153.804628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3109	1.19
2	A₁	3249	3099	10.29
3	A₁	1469	1402	24.48
4	A₁	1329	1267	57.54
5	A₁	1185	1131	29.32
6	A₁	1000	954	1.72
7	A₁	929	887	2.65
8	A₂	871	831	0.00
9	A₂	564	538	0.00
10	B₁	867	828	0.01
11	B₁	766	731	25.30
12	B₁	518	494	29.10
13	B₂	3236	3087	0.25
14	B₂	1550	1478	22.33
15	B₂	1304	1244	0.03
16	B₂	1201	1146	8.39
17	B₂	1031	983	71.85
18	B₂	798	761	0.48

Atom	y (Å)	z (Å)
C1	0.000	1.090
N2	1.159	0.369
N3	-1.159	0.369
C4	0.734	-0.870
C5	-0.734	-0.870
H6	0.000	2.171
H7	1.402	-1.721
H8	-1.402	-1.721

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3646	1.3646	2.0935	2.0935	1.0805	3.1413	3.1413
N2	1.3646		2.3171	1.3103	2.2623	2.1420	2.1043	3.3050
N3	1.3646	2.3171		2.2623	1.3103	2.1420	3.3050	2.1043
C4	2.0935	1.3103	2.2623		1.4680	3.1285	1.0813	2.2988
C5	2.0935	2.2623	1.3103	1.4680		3.1285	2.2988	1.0813
H6	1.0805	2.1420	2.1420	3.1285	3.1285		4.1365	4.1365
H7	3.1413	2.1043	3.3050	1.0813	2.2988	4.1365		2.8032
H8	3.1413	3.3050	2.1043	2.2988	1.0813	4.1365	2.8032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.992	C1	N3	C5	102.992
N2	C1	N3	116.202	N2	C1	H6	121.899
N2	C4	C5	108.907	N2	C4	H7	122.965
N3	C1	H6	121.899	N3	C5	C4	108.907
N3	C5	H8	122.965	C4	C5	H8	128.128
C5	C4	H7	128.128

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

using model chemistry: mPW1PW91/TZVP

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	-0.059
2	N	-0.103
3	N	-0.103
4	C	-0.070
5	C	-0.070
6	H	0.137
7	H	0.134
8	H	0.134

<r²>	75.899
(<r²>)^1/2	8.712

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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