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	hartrees
Energy at 0K	-225.466092
Energy at 298.15K	-225.470437
HF Energy	-225.466092
Nuclear repulsion energy	151.134355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3321	3195	1.24
2	A₁	3297	3172	4.89
3	A₁	1391	1338	9.75
4	A₁	1305	1255	53.20
5	A₁	1129	1086	37.72
6	A₁	974	937	7.48
7	A₁	906	871	0.50
8	A₂	886	852	0.00
9	A₂	569	547	0.00
10	B₁	852	819	0.02
11	B₁	765	736	35.33
12	B₁	510	490	31.61
13	B₂	3282	3157	1.17
14	B₂	1484	1428	3.04
15	B₂	1295	1246	0.00
16	B₂	1181	1136	8.55
17	B₂	968	931	58.51
18	B₂	681	655	9.41

Atom	y (Å)	z (Å)
C1	0.000	1.125
N2	1.177	0.373
N3	-1.177	0.373
C4	0.743	-0.891
C5	-0.743	-0.891
H6	0.000	2.202
H7	1.409	-1.740
H8	-1.409	-1.740

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3967	1.3967	2.1477	2.1477	1.0777	3.1924	3.1924
N2	1.3967		2.3540	1.3358	2.2981	2.1755	2.1254	3.3392
N3	1.3967	2.3540		2.2981	1.3358	2.1755	3.3392	2.1254
C4	2.1477	1.3358	2.2981		1.4855	3.1808	1.0795	2.3132
C5	2.1477	2.2981	1.3358	1.4855		3.1808	2.3132	1.0795
H6	1.0777	2.1755	2.1755	3.1808	3.1808		4.1865	4.1865
H7	3.1924	2.1254	3.3392	1.0795	2.3132	4.1865		2.8177
H8	3.1924	3.3392	2.1254	2.3132	1.0795	4.1865	2.8177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.602	C1	N3	C5	103.602
N2	C1	N3	114.855	N2	C1	H6	122.572
N2	C4	C5	108.970	N2	C4	H7	122.926
N3	C1	H6	122.572	N3	C5	C4	108.970
N3	C5	H8	122.926	C4	C5	H8	128.104
C5	C4	H7	128.104

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

using model chemistry: B3LYP/6-31G

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	0.144
2	N	-0.361
3	N	-0.361
4	C	0.019
5	C	0.019
6	H	0.188
7	H	0.176
8	H	0.176

	x	y	z	Total
	0.000	0.000	-1.779	1.779
CHELPG
AIM
ESP

<r²>	78.012
(<r²>)^1/2	8.832

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

using model chemistry: B3LYP/6-31G

States and conformations

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