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	hartrees
Energy at 0K	-225.519911
Energy at 298.15K	-225.524375
HF Energy	-225.519911
Nuclear repulsion energy	153.183436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	3125	1.66
2	A₁	3253	3117	11.33
3	A₁	1488	1426	24.88
4	A₁	1319	1264	49.91
5	A₁	1190	1140	26.80
6	A₁	1003	961	1.94
7	A₁	922	883	4.48
8	A₂	893	856	0.00
9	A₂	568	544	0.00
10	B₁	881	844	0.21
11	B₁	766	734	20.23
12	B₁	518	497	27.57
13	B₂	3238	3103	0.73
14	B₂	1555	1490	22.48
15	B₂	1286	1232	0.02
16	B₂	1189	1140	5.03
17	B₂	1040	996	73.17
18	B₂	809	775	0.09

Atom	y (Å)	z (Å)
C1	0.000	1.090
N2	1.166	0.372
N3	-1.166	0.372
C4	0.736	-0.872
C5	-0.736	-0.872
H6	0.000	2.180
H7	1.408	-1.730
H8	-1.408	-1.730

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3694	1.3694	2.0956	2.0956	1.0896	3.1522	3.1522
N2	1.3694		2.3319	1.3163	2.2723	2.1512	2.1158	3.3234
N3	1.3694	2.3319		2.2723	1.3163	2.1512	3.3234	2.1158
C4	2.0956	1.3163	2.2723		1.4712	3.1392	1.0902	2.3093
C5	2.0956	2.2723	1.3163	1.4712		3.1392	2.3093	1.0902
H6	1.0896	2.1512	2.1512	3.1392	3.1392		4.1556	4.1556
H7	3.1522	2.1158	3.3234	1.0902	2.3093	4.1556		2.8168
H8	3.1522	3.3234	2.1158	2.3093	1.0902	4.1556	2.8168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.552	C1	N3	C5	102.552
N2	C1	N3	116.733	N2	C1	H6	121.633
N2	C4	C5	109.081	N2	C4	H7	122.813
N3	C1	H6	121.633	N3	C5	C4	109.081
N3	C5	H8	122.813	C4	C5	H8	128.105
C5	C4	H7	128.105

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

using model chemistry: mPW1PW91/cc-pVDZ

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	0.202
2	N	-0.233
3	N	-0.233
4	C	0.068
5	C	0.068
6	H	0.050
7	H	0.039
8	H	0.039

	x	y	z	Total
	0.000	0.000	-1.583	1.583
CHELPG
AIM
ESP

<r²>	76.058
(<r²>)^1/2	8.721

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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