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	hartrees
Energy at 0K	-224.185589
Energy at 298.15K	-224.189897
HF Energy	-224.185589
Nuclear repulsion energy	151.464178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3333	3183	0.89
2	A₁	3311	3162	2.17
3	A₁	1363	1301	9.39
4	A₁	1300	1241	37.40
5	A₁	1121	1070	49.47
6	A₁	937	894	7.81
7	A₁	891	851	0.05
8	A₂	917	876	0.00
9	A₂	580	554	0.00
10	B₁	871	832	0.13
11	B₁	784	749	52.42
12	B₁	510	487	30.90
13	B₂	3295	3147	1.04
14	B₂	1465	1399	0.55
15	B₂	1286	1228	0.00
16	B₂	1177	1124	7.82
17	B₂	950	908	51.56
18	B₂	599	572	16.72

Atom	y (Å)	z (Å)
C1	0.000	1.123
N2	1.176	0.370
N3	-1.176	0.370
C4	0.744	-0.886
C5	-0.744	-0.886
H6	0.000	2.197
H7	1.402	-1.737
H8	-1.402	-1.737

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3964	1.3964	2.1423	2.1423	1.0742	3.1853	3.1853
N2	1.3964		2.3519	1.3281	2.2943	2.1729	2.1192	3.3296
N3	1.3964	2.3519		2.2943	1.3281	2.1729	3.3296	2.1192
C4	2.1423	1.3281	2.2943		1.4882	3.1716	1.0758	2.3087
C5	2.1423	2.2943	1.3281	1.4882		3.1716	2.3087	1.0758
H6	1.0742	2.1729	2.1729	3.1716	3.1716		4.1766	4.1766
H7	3.1853	2.1192	3.3296	1.0758	2.3087	4.1766		2.8040
H8	3.1853	3.3296	2.1192	2.3087	1.0758	4.1766	2.8040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.655	C1	N3	C5	103.655
N2	C1	N3	114.736	N2	C1	H6	122.632
N2	C4	C5	108.977	N2	C4	H7	123.320
N3	C1	H6	122.632	N3	C5	C4	108.977
N3	C5	H8	123.320	C4	C5	H8	127.703
C5	C4	H7	127.703

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

using model chemistry: B1B95/3-21G*

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	0.191
2	N	-0.490
3	N	-0.490
4	C	0.007
5	C	0.007
6	H	0.270
7	H	0.253
8	H	0.253

	x	y	z	Total
	0.000	0.000	-1.602	1.602
CHELPG
AIM
ESP

<r²>	77.571
(<r²>)^1/2	8.807

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

using model chemistry: B1B95/3-21G*

States and conformations

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