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	hartrees
Energy at 0K	-224.234422
Energy at 298.15K	-224.239079
HF Energy	-224.234422
Nuclear repulsion energy	154.045403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3409	3409	3.75
2	A₁	3393	3393	10.70
3	A₁	1581	1581	22.46
4	A₁	1387	1387	68.12
5	A₁	1229	1229	19.90
6	A₁	1042	1042	0.05
7	A₁	986	986	3.83
8	A₂	920	920	0.00
9	A₂	596	596	0.00
10	B₁	914	914	0.03
11	B₁	830	830	25.11
12	B₁	604	604	35.76
13	B₂	3379	3379	0.78
14	B₂	1629	1629	24.14
15	B₂	1388	1388	0.00
16	B₂	1228	1228	17.60
17	B₂	1122	1122	42.72
18	B₂	893	893	5.69

Atom	y (Å)	z (Å)
C1	0.000	1.093
N2	1.150	0.368
N3	-1.150	0.368
C4	0.740	-0.871
C5	-0.740	-0.871
H6	0.000	2.170
H7	1.404	-1.720
H8	-1.404	-1.720

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3597	1.3597	2.0987	2.0987	1.0761	3.1442	3.1442
N2	1.3597		2.3005	1.3052	2.2597	2.1371	2.1035	3.2992
N3	1.3597	2.3005		2.2597	1.3052	2.1371	3.2992	2.1035
C4	2.0987	1.3052	2.2597		1.4792	3.1288	1.0783	2.3057
C5	2.0987	2.2597	1.3052	1.4792		3.1288	2.3057	1.0783
H6	1.0761	2.1371	2.1371	3.1288	3.1288		4.1350	4.1350
H7	3.1442	2.1035	3.2992	1.0783	2.3057	4.1350		2.8081
H8	3.1442	3.2992	2.1035	2.3057	1.0783	4.1350	2.8081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.890	C1	N3	C5	103.890
N2	C1	N3	115.546	N2	C1	H6	122.227
N2	C4	C5	108.337	N2	C4	H7	123.624
N3	C1	H6	122.227	N3	C5	C4	108.337
N3	C5	H8	123.624	C4	C5	H8	128.039
C5	C4	H7	128.039

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

using model chemistry: ROHF/aug-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	0.805
2	N	-0.685
3	N	-0.685
4	C	0.490
5	C	0.490
6	H	-0.094
7	H	-0.160
8	H	-0.160

<r²>	75.974
(<r²>)^1/2	8.716

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

using model chemistry: ROHF/aug-cc-pVDZ

States and conformations

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