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	hartrees
Energy at 0K	-224.282211
Energy at 298.15K	-224.286882
HF Energy	-224.282211
Nuclear repulsion energy	154.777198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3395	3395	3.75
2	A₁	3378	3378	11.49
3	A₁	1576	1576	20.54
4	A₁	1394	1394	71.89
5	A₁	1230	1230	22.66
6	A₁	1041	1041	0.06
7	A₁	988	988	3.16
8	A₂	944	944	0.00
9	A₂	602	602	0.00
10	B₁	923	923	0.03
11	B₁	841	841	23.82
12	B₁	607	607	35.78
13	B₂	3365	3365	0.82
14	B₂	1637	1637	24.45
15	B₂	1402	1402	0.01
16	B₂	1235	1235	18.26
17	B₂	1113	1113	45.20
18	B₂	883	883	3.88

Atom	y (Å)	z (Å)
C1	0.000	1.089
N2	1.145	0.366
N3	-1.145	0.366
C4	0.737	-0.867
C5	-0.737	-0.867
H6	0.000	2.158
H7	1.397	-1.710
H8	-1.397	-1.710

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3539	1.3539	2.0900	2.0900	1.0691	3.1282	3.1282
N2	1.3539		2.2894	1.2985	2.2494	2.1265	2.0914	3.2816
N3	1.3539	2.2894		2.2494	1.2985	2.1265	3.2816	2.0914
C4	2.0900	1.2985	2.2494		1.4737	3.1134	1.0708	2.2941
C5	2.0900	2.2494	1.2985	1.4737		3.1134	2.2941	1.0708
H6	1.0691	2.1265	2.1265	3.1134	3.1134		4.1127	4.1127
H7	3.1282	2.0914	3.2816	1.0708	2.2941	4.1127		2.7932
H8	3.1282	3.2816	2.0914	2.2941	1.0708	4.1127	2.7932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.972	C1	N3	C5	103.972
N2	C1	N3	115.446	N2	C1	H6	122.277
N2	C4	C5	108.305	N2	C4	H7	123.662
N3	C1	H6	122.277	N3	C5	C4	108.305
N3	C5	H8	123.662	C4	C5	H8	128.033
C5	C4	H7	128.033

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

using model chemistry: ROHF/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	-0.412
2	N	-0.387
3	N	-0.387
4	C	-0.312
5	C	-0.312
6	H	0.607
7	H	0.602
8	H	0.602

<r²>	75.350
(<r²>)^1/2	8.680

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

using model chemistry: ROHF/aug-cc-pVTZ

States and conformations

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