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	hartrees
Energy at 0K	-224.222393
Energy at 298.15K	-224.227050
HF Energy	-224.222393
Nuclear repulsion energy	154.114639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3415	2939	5.37
2	A₁	3397	2924	9.95
3	A₁	1598	1375	28.41
4	A₁	1388	1195	66.11
5	A₁	1233	1061	22.68
6	A₁	1040	895	0.25
7	A₁	988	851	5.19
8	A₂	927	798	0.00
9	A₂	602	518	0.00
10	B₁	907	780	0.17
11	B₁	828	713	21.12
12	B₁	605	521	36.38
13	B₂	3383	2912	1.49
14	B₂	1641	1413	24.79
15	B₂	1385	1192	0.00
16	B₂	1231	1060	16.11
17	B₂	1127	970	45.52
18	B₂	901	775	6.91

Atom	y (Å)	z (Å)
C1	0.000	1.091
N2	1.151	0.368
N3	-1.151	0.368
C4	0.740	-0.869
C5	-0.740	-0.869
H6	0.000	2.169
H7	1.407	-1.719
H8	-1.407	-1.719

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3592	1.3592	2.0945	2.0945	1.0782	3.1417	3.1417
N2	1.3592		2.3023	1.3032	2.2596	2.1374	2.1021	3.3008
N3	1.3592	2.3023		2.2596	1.3032	2.1374	3.3008	2.1021
C4	2.0945	1.3032	2.2596		1.4800	3.1265	1.0801	2.3087
C5	2.0945	2.2596	1.3032	1.4800		3.1265	2.3087	1.0801
H6	1.0782	2.1374	2.1374	3.1265	3.1265		4.1341	4.1341
H7	3.1417	2.1021	3.3008	1.0801	2.3087	4.1341		2.8131
H8	3.1417	3.3008	2.1021	2.3087	1.0801	4.1341	2.8131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.731	C1	N3	C5	103.731
N2	C1	N3	115.756	N2	C1	H6	122.122
N2	C4	C5	108.390	N2	C4	H7	123.504
N3	C1	H6	122.122	N3	C5	C4	108.390
N3	C5	H8	123.504	C4	C5	H8	128.106
C5	C4	H7	128.106

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

using model chemistry: ROHF/cc-pVDZ

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	0.265
2	N	-0.318
3	N	-0.318
4	C	0.104
5	C	0.104
6	H	0.055
7	H	0.054
8	H	0.054

	x	y	z	Total
	0.000	0.000	-1.940	1.940
CHELPG
AIM
ESP

<r²>	75.682
(<r²>)^1/2	8.700

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

using model chemistry: ROHF/cc-pVDZ

States and conformations

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