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	hartrees
Energy at 0K	-224.282515
Energy at 298.15K	-224.287170
HF Energy	-224.282515
Nuclear repulsion energy	154.791824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3396	3072	3.82
2	A₁	3378	3056	11.46
3	A₁	1577	1426	20.61
4	A₁	1395	1262	71.66
5	A₁	1231	1113	22.69
6	A₁	1041	941	0.05
7	A₁	988	894	3.15
8	A₂	944	854	0.00
9	A₂	602	545	0.00
10	B₁	923	835	0.03
11	B₁	841	761	23.77
12	B₁	607	549	35.71
13	B₂	3366	3045	0.82
14	B₂	1638	1482	24.39
15	B₂	1403	1269	0.02
16	B₂	1235	1118	18.08
17	B₂	1113	1007	45.08
18	B₂	884	799	3.92

Atom	y (Å)	z (Å)
C1	0.000	1.089
N2	1.145	0.366
N3	-1.145	0.366
C4	0.737	-0.866
C5	-0.737	-0.866
H6	0.000	2.158
H7	1.397	-1.710
H8	-1.397	-1.710

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3538	1.3538	2.0892	2.0892	1.0691	3.1275	3.1275
N2	1.3538		2.2898	1.2983	2.2495	2.1261	2.0910	3.2816
N3	1.3538	2.2898		2.2495	1.2983	2.1261	3.2816	2.0910
C4	2.0892	1.2983	2.2495		1.4738	3.1125	1.0708	2.2942
C5	2.0892	2.2495	1.2983	1.4738		3.1125	2.2942	1.0708
H6	1.0691	2.1261	2.1261	3.1125	3.1125		4.1118	4.1118
H7	3.1275	2.0910	3.2816	1.0708	2.2942	4.1118		2.7934
H8	3.1275	3.2816	2.0910	2.2942	1.0708	4.1118	2.7934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.937	C1	N3	C5	103.937
N2	C1	N3	115.495	N2	C1	H6	122.252
N2	C4	C5	108.316	N2	C4	H7	123.644
N3	C1	H6	122.252	N3	C5	C4	108.316
N3	C5	H8	123.644	C4	C5	H8	128.040
C5	C4	H7	128.040

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

using model chemistry: HF/daug-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	-0.298
2	N	-1.269
3	N	-1.269
4	C	-0.481
5	C	-0.481
6	H	1.543
7	H	1.128
8	H	1.128

<r²>	75.339
(<r²>)^1/2	8.680

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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