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	hartrees
Energy at 0K	-225.364487
Energy at 298.15K	-225.368802
HF Energy	-225.364487
Nuclear repulsion energy	152.437719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3126	1.04
2	A₁	3140	3118	16.34
3	A₁	1397	1387	18.34
4	A₁	1274	1265	42.55
5	A₁	1138	1130	26.56
6	A₁	959	953	1.77
7	A₁	883	877	2.72
8	A₂	857	851	0.00
9	A₂	543	539	0.00
10	B₁	849	843	0.06
11	B₁	711	706	24.94
12	B₁	471	468	23.14
13	B₂	3126	3104	1.70
14	B₂	1475	1465	17.60
15	B₂	1245	1237	0.00
16	B₂	1156	1148	3.44
17	B₂	983	976	77.07
18	B₂	770	765	0.90

Atom	y (Å)	z (Å)
C1	0.000	1.097
N2	1.173	0.373
N3	-1.173	0.373
C4	0.738	-0.877
C5	-0.738	-0.877
H6	0.000	2.186
H7	1.410	-1.735
H8	-1.410	-1.735

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3780	1.3780	2.1073	2.1073	1.0893	3.1632	3.1632
N2	1.3780		2.3457	1.3241	2.2835	2.1590	2.1214	3.3341
N3	1.3780	2.3457		2.2835	1.3241	2.1590	3.3341	2.1214
C4	2.1073	1.3241	2.2835		1.4755	3.1508	1.0897	2.3128
C5	2.1073	2.2835	1.3241	1.4755		3.1508	2.3128	1.0897
H6	1.0893	2.1590	2.1590	3.1508	3.1508		4.1667	4.1667
H7	3.1632	2.1214	3.3341	1.0897	2.3128	4.1667		2.8204
H8	3.1632	3.3341	2.1214	2.3128	1.0897	4.1667	2.8204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.480	C1	N3	C5	102.480
N2	C1	N3	116.674	N2	C1	H6	121.663
N2	C4	C5	109.183	N2	C4	H7	122.714
N3	C1	H6	121.663	N3	C5	C4	109.183
N3	C5	H8	122.714	C4	C5	H8	128.103
C5	C4	H7	128.103

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

using model chemistry: PBEPBEultrafine/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	0.076
2	N	-0.171
3	N	-0.171
4	C	-0.041
5	C	-0.041
6	H	0.107
7	H	0.121
8	H	0.121

<r²>	76.904
(<r²>)^1/2	8.770

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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