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	hartrees
Energy at 0K	-225.470388
Energy at 298.15K	-225.474804
HF Energy	-225.470388
Nuclear repulsion energy	153.138933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3124	3.78
2	A₁	3256	3115	15.59
3	A₁	1476	1412	23.11
4	A₁	1329	1271	53.53
5	A₁	1181	1129	27.55
6	A₁	1004	961	2.74
7	A₁	919	879	3.54
8	A₂	880	842	0.00
9	A₂	564	539	0.00
10	B₁	870	832	0.33
11	B₁	756	723	21.02
12	B₁	513	491	29.21
13	B₂	3242	3101	2.17
14	B₂	1553	1485	18.68
15	B₂	1305	1248	0.01
16	B₂	1202	1150	5.75
17	B₂	1033	989	72.97
18	B₂	803	769	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.091
N2	1.167	0.372
N3	-1.167	0.372
C4	0.736	-0.873
C5	-0.736	-0.873
H6	0.000	2.176
H7	1.405	-1.727
H8	-1.405	-1.727

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3706	1.3706	2.0972	2.0972	1.0847	3.1491	3.1491
N2	1.3706		2.3341	1.3178	2.2740	2.1481	2.1130	3.3201
N3	1.3706	2.3341		2.2740	1.3178	2.1481	3.3201	2.1130
C4	2.0972	1.3178	2.2740		1.4713	3.1361	1.0853	2.3048
C5	2.0972	2.2740	1.3178	1.4713		3.1361	2.3048	1.0853
H6	1.0847	2.1481	2.1481	3.1361	3.1361		4.1481	4.1481
H7	3.1491	2.1130	3.3201	1.0853	2.3048	4.1481		2.8098
H8	3.1491	3.3201	2.1130	2.3048	1.0853	4.1481	2.8098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.518	C1	N3	C5	102.518
N2	C1	N3	116.747	N2	C1	H6	121.627
N2	C4	C5	109.109	N2	C4	H7	122.819
N3	C1	H6	121.627	N3	C5	C4	109.109
N3	C5	H8	122.819	C4	C5	H8	128.072
C5	C4	H7	128.072

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

using model chemistry: B3PW91/6-31G*

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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Number	Element	Mulliken
1	C	0.184
2	N	-0.402
3	N	-0.402
4	C	0.014
5	C	0.014
6	H	0.201
7	H	0.195
8	H	0.195

	x	y	z	Total
	0.000	0.000	-1.665	1.665
CHELPG
AIM
ESP

<r²>	76.049
(<r²>)^1/2	8.721

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

using model chemistry: B3PW91/6-31G*

States and conformations

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