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	hartrees
Energy at 0K	-225.500810
Energy at 298.15K	-225.505311
HF Energy	-225.500810
Nuclear repulsion energy	153.174951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3260	1.48
2	A₁	3254	3254	6.72
3	A₁	1492	1492	28.12
4	A₁	1328	1328	59.52
5	A₁	1195	1195	29.41
6	A₁	1009	1009	1.30
7	A₁	922	922	3.17
8	A₂	919	919	0.00
9	A₂	570	570	0.00
10	B₁	904	904	0.49
11	B₁	803	803	24.81
12	B₁	528	528	32.90
13	B₂	3245	3245	0.01
14	B₂	1561	1561	24.26
15	B₂	1288	1288	0.04
16	B₂	1196	1196	4.84
17	B₂	1037	1037	75.04
18	B₂	788	788	0.63

Atom	y (Å)	z (Å)
C1	0.000	1.095
N2	1.163	0.371
N3	-1.163	0.371
C4	0.736	-0.874
C5	-0.736	-0.874
H6	0.000	2.181
H7	1.405	-1.731
H8	-1.405	-1.731

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3702	1.3702	2.1019	2.1019	1.0862	3.1562	3.1562
N2	1.3702		2.3264	1.3156	2.2710	2.1518	2.1158	3.3190
N3	1.3702	2.3264		2.2710	1.3156	2.1518	3.3190	2.1158
C4	2.1019	1.3156	2.2710		1.4729	3.1423	1.0875	2.3071
C5	2.1019	2.2710	1.3156	1.4729		3.1423	2.3071	1.0875
H6	1.0862	2.1518	2.1518	3.1423	3.1423		4.1570	4.1570
H7	3.1562	2.1158	3.3190	1.0875	2.3071	4.1570		2.8109
H8	3.1562	3.3190	2.1158	2.3071	1.0875	4.1570	2.8109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.977	C1	N3	C5	102.977
N2	C1	N3	116.191	N2	C1	H6	121.904
N2	C4	C5	108.928	N2	C4	H7	123.110
N3	C1	H6	121.904	N3	C5	C4	108.928
N3	C5	H8	123.110	C4	C5	H8	127.962
C5	C4	H7	127.962

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

using model chemistry: M06-2X/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	0.558
2	N	-0.327
3	N	-0.327
4	C	0.494
5	C	0.494
6	H	-0.231
7	H	-0.330
8	H	-0.330

<r²>	76.520
(<r²>)^1/2	8.748

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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