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	hartrees
Energy at 0K	-225.153737
Energy at 298.15K	-225.158029
HF Energy	-224.994301
Nuclear repulsion energy	150.802748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3341	3341	0.79
2	A₁	3315	3315	3.87
3	A₁	1387	1387	3.22
4	A₁	1309	1309	51.57
5	A₁	1121	1121	38.97
6	A₁	986	986	10.70
7	A₁	903	903	0.21
8	A₂	876	876	0.00
9	A₂	573	573	0.00
10	B₁	839	839	0.65
11	B₁	778	778	34.12
12	B₁	516	516	36.67
13	B₂	3301	3301	0.82
14	B₂	1496	1496	2.93
15	B₂	1300	1300	0.00
16	B₂	1192	1192	11.20
17	B₂	959	959	49.92
18	B₂	573	573	9.22

Atom	y (Å)	z (Å)
C1	0.000	1.129
N2	1.181	0.373
N3	-1.181	0.373
C4	0.742	-0.893
C5	-0.742	-0.893
H6	0.000	2.206
H7	1.407	-1.742
H8	-1.407	-1.742

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.4024	1.4024	2.1538	2.1538	1.0769	3.1974	3.1974
N2	1.4024		2.3617	1.3397	2.3017	2.1807	2.1267	3.3422
N3	1.4024	2.3617		2.3017	1.3397	2.1807	3.3422	2.1267
C4	2.1538	1.3397	2.3017		1.4832	3.1865	1.0789	2.3105
C5	2.1538	2.3017	1.3397	1.4832		3.1865	2.3105	1.0789
H6	1.0769	2.1807	2.1807	3.1865	3.1865		4.1913	4.1913
H7	3.1974	2.1267	3.3422	1.0789	2.3105	4.1913		2.8146
H8	3.1974	3.3422	2.1267	2.3105	1.0789	4.1913	2.8146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.501	C1	N3	C5	103.501
N2	C1	N3	114.715	N2	C1	H6	122.643
N2	C4	C5	109.142	N2	C4	H7	122.757
N3	C1	H6	122.643	N3	C5	C4	109.142
N3	C5	H8	122.757	C4	C5	H8	128.101
C5	C4	H7	128.101

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

using model chemistry: B2PLYP/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	0.152
2	N	-0.376
3	N	-0.376
4	C	0.010
5	C	0.010
6	H	0.200
7	H	0.190
8	H	0.190

	x	y	z	Total
	0.000	0.000	-1.774	1.774
CHELPG
AIM
ESP

<r²>	78.440
(<r²>)^1/2	8.857

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

using model chemistry: B2PLYP/6-31G

States and conformations

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