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	hartrees
Energy at 0K	-223.036007
Energy at 298.15K	-223.040098
HF Energy	-223.036007
Nuclear repulsion energy	151.190509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	3157	0.13
2	A₁	3200	3142	0.83
3	A₁	1332	1307	22.14
4	A₁	1261	1238	25.71
5	A₁	1124	1104	46.83
6	A₁	930	913	6.41
7	A₁	874	859	0.02
8	A₂	861	846	0.00
9	A₂	542	532	0.00
10	B₁	846	830	2.02
11	B₁	692	680	67.68
12	B₁	340	333	9.77
13	B₂	3185	3128	0.15
14	B₂	1415	1389	0.06
15	B₂	1240	1218	0.00
16	B₂	1155	1134	6.02
17	B₂	931	914	58.71
18	B₂	664	652	26.08

Atom	y (Å)	z (Å)
C1	0.000	1.121
N2	1.177	0.373
N3	-1.177	0.373
C4	0.743	-0.888
C5	-0.743	-0.888
H6	0.000	2.209
H7	1.410	-1.748
H8	-1.410	-1.748

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3948	1.3948	2.1417	2.1417	1.0876	3.1969	3.1969
N2	1.3948		2.3540	1.3330	2.2967	2.1809	2.1336	3.3452
N3	1.3948	2.3540		2.2967	1.3330	2.1809	3.3452	2.1336
C4	2.1417	1.3330	2.2967		1.4860	3.1843	1.0887	2.3186
C5	2.1417	2.2967	1.3330	1.4860		3.1843	2.3186	1.0887
H6	1.0876	2.1809	2.1809	3.1843	3.1843		4.2005	4.2005
H7	3.1969	2.1336	3.3452	1.0887	2.3186	4.2005		2.8200
H8	3.1969	3.3452	2.1336	2.3186	1.0887	4.2005	2.8200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.447	C1	N3	C5	103.447
N2	C1	N3	115.101	N2	C1	H6	122.450
N2	C4	C5	109.002	N2	C4	H7	123.214
N3	C1	H6	122.450	N3	C5	C4	109.002
N3	C5	H8	123.214	C4	C5	H8	127.783
C5	C4	H7	127.783

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

using model chemistry: SVWN/3-21G

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	0.133
2	N	-0.427
3	N	-0.427
4	C	-0.019
5	C	-0.019
6	H	0.267
7	H	0.246
8	H	0.246

<r²>	77.772
(<r²>)^1/2	8.819

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

using model chemistry: SVWN/3-21G

States and conformations

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