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	hartrees
Energy at 0K	-225.368657
Energy at 298.15K	-225.372972
HF Energy	-225.368657
Nuclear repulsion energy	152.444314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3116	1.21
2	A₁	3141	3106	12.93
3	A₁	1393	1377	18.53
4	A₁	1273	1259	43.63
5	A₁	1138	1125	25.02
6	A₁	959	948	1.43
7	A₁	881	872	2.05
8	A₂	858	848	0.00
9	A₂	541	535	0.00
10	B₁	849	839	0.02
11	B₁	714	706	26.57
12	B₁	472	467	23.73
13	B₂	3127	3092	0.84
14	B₂	1473	1456	20.44
15	B₂	1244	1230	0.00
16	B₂	1154	1142	3.42
17	B₂	983	972	74.63
18	B₂	769	761	1.23

Atom	y (Å)	z (Å)
C1	0.000	1.098
N2	1.172	0.373
N3	-1.172	0.373
C4	0.738	-0.878
C5	-0.738	-0.878
H6	0.000	2.187
H7	1.411	-1.735
H8	-1.411	-1.735

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3777	1.3777	2.1093	2.1093	1.0890	3.1648	3.1648
N2	1.3777		2.3430	1.3243	2.2826	2.1593	2.1216	3.3334
N3	1.3777	2.3430		2.2826	1.3243	2.1593	3.3334	2.1216
C4	2.1093	1.3243	2.2826		1.4753	3.1527	1.0895	2.3128
C5	2.1093	2.2826	1.3243	1.4753		3.1527	2.3128	1.0895
H6	1.0890	2.1593	2.1593	3.1527	3.1527		4.1679	4.1679
H7	3.1648	2.1216	3.3334	1.0895	2.3128	4.1679		2.8212
H8	3.1648	3.3334	2.1216	2.3128	1.0895	4.1679	2.8212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.626	C1	N3	C5	102.626
N2	C1	N3	116.499	N2	C1	H6	121.750
N2	C4	C5	109.124	N2	C4	H7	122.729
N3	C1	H6	121.750	N3	C5	C4	109.124
N3	C5	H8	122.729	C4	C5	H8	128.147
C5	C4	H7	128.147

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.239
2	N	-0.391
3	N	-0.391
4	C	-0.257
5	C	-0.257
6	H	0.535
7	H	0.500
8	H	0.500

<r²>	77.136
(<r²>)^1/2	8.783

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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