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	hartrees
Energy at 0K	-225.592714
Energy at 298.15K	-225.597115
HF Energy	-225.592714
Nuclear repulsion energy	152.395210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3139	2.89
2	A₁	3220	3131	16.31
3	A₁	1450	1410	18.19
4	A₁	1303	1267	46.58
5	A₁	1156	1124	27.64
6	A₁	986	959	2.53
7	A₁	901	876	3.69
8	A₂	879	855	0.00
9	A₂	558	542	0.00
10	B₁	864	841	0.22
11	B₁	752	731	20.33
12	B₁	502	488	25.14
13	B₂	3204	3116	2.51
14	B₂	1526	1484	21.62
15	B₂	1278	1243	0.00
16	B₂	1179	1147	5.84
17	B₂	1010	982	70.86
18	B₂	782	760	0.03

Atom	y (Å)	z (Å)
C1	0.000	1.095
N2	1.175	0.374
N3	-1.175	0.374
C4	0.738	-0.876
C5	-0.738	-0.876
H6	0.000	2.185
H7	1.412	-1.735
H8	-1.412	-1.735

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3783	1.3783	2.1045	2.1045	1.0908	3.1623	3.1623
N2	1.3783		2.3498	1.3242	2.2851	2.1592	2.1220	3.3375
N3	1.3783	2.3498		2.2851	1.3242	2.1592	3.3375	2.1220
C4	2.1045	1.3242	2.2851		1.4759	3.1493	1.0917	2.3152
C5	2.1045	2.2851	1.3242	1.4759		3.1493	2.3152	1.0917
H6	1.0908	2.1592	2.1592	3.1493	3.1493		4.1669	4.1669
H7	3.1623	2.1220	3.3375	1.0917	2.3152	4.1669		2.8243
H8	3.1623	3.3375	2.1220	2.3152	1.0917	4.1669	2.8243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.263	C1	N3	C5	102.263
N2	C1	N3	116.944	N2	C1	H6	121.528
N2	C4	C5	109.265	N2	C4	H7	122.596
N3	C1	H6	121.528	N3	C5	C4	109.265
N3	C5	H8	122.596	C4	C5	H8	128.139
C5	C4	H7	128.139

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

using model chemistry: TPSSh/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	0.210
2	N	-0.236
3	N	-0.236
4	C	0.079
5	C	0.079
6	H	0.043
7	H	0.031
8	H	0.031

	x	y	z	Total
	0.000	0.000	-2.017	2.017
CHELPG
AIM
ESP

<r²>	76.668
(<r²>)^1/2	8.756

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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