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	hartrees
Energy at 0K	-225.570889
Energy at 298.15K	-225.575312
HF Energy	-225.570889
Nuclear repulsion energy	152.562626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3131	1.92
2	A₁	3219	3122	12.82
3	A₁	1451	1408	21.65
4	A₁	1304	1265	45.94
5	A₁	1166	1131	28.12
6	A₁	982	953	2.21
7	A₁	914	886	3.53
8	A₂	883	856	0.00
9	A₂	565	548	0.00
10	B₁	872	845	0.25
11	B₁	754	731	18.43
12	B₁	513	497	25.33
13	B₂	3204	3108	1.32
14	B₂	1528	1482	19.89
15	B₂	1276	1238	0.01
16	B₂	1179	1144	4.39
17	B₂	1015	984	75.37
18	B₂	785	761	0.50

Atom	y (Å)	z (Å)
C1	0.000	1.096
N2	1.171	0.373
N3	-1.171	0.373
C4	0.739	-0.876
C5	-0.739	-0.876
H6	0.000	2.187
H7	1.412	-1.735
H8	-1.412	-1.735

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3761	1.3761	2.1061	2.1061	1.0912	3.1642	3.1642
N2	1.3761		2.3411	1.3213	2.2815	2.1595	2.1219	3.3338
N3	1.3761	2.3411		2.2815	1.3213	2.1595	3.3338	2.1219
C4	2.1061	1.3213	2.2815		1.4776	3.1513	1.0917	2.3162
C5	2.1061	2.2815	1.3213	1.4776		3.1513	2.3162	1.0917
H6	1.0912	2.1595	2.1595	3.1513	3.1513		4.1692	4.1692
H7	3.1642	2.1219	3.3338	1.0917	2.3162	4.1692		2.8243
H8	3.1642	3.3338	2.1219	2.3162	1.0917	4.1692	2.8243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.647	C1	N3	C5	102.647
N2	C1	N3	116.560	N2	C1	H6	121.720
N2	C4	C5	109.072	N2	C4	H7	122.846
N3	C1	H6	121.720	N3	C5	C4	109.072
N3	C5	H8	122.846	C4	C5	H8	128.082
C5	C4	H7	128.082

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

using model chemistry: B3LYPultrafine/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	0.186
2	N	-0.191
3	N	-0.191
4	C	0.076
5	C	0.076
6	H	0.023
7	H	0.010
8	H	0.010

	x	y	z	Total
	0.000	0.000	-1.524	1.524
CHELPG
AIM
ESP

<r²>	76.631
(<r²>)^1/2	8.754

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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