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	hartrees
Energy at 0K	-225.204835
Energy at 298.15K	-225.209035
HF Energy	-225.204835
Nuclear repulsion energy	150.093003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3203	1.31
2	A₁	3226	3181	6.29
3	A₁	1343	1325	7.49
4	A₁	1266	1249	46.58
5	A₁	1098	1083	34.78
6	A₁	951	938	7.43
7	A₁	872	860	0.43
8	A₂	851	839	0.00
9	A₂	545	538	0.00
10	B₁	825	814	0.17
11	B₁	715	705	44.22
12	B₁	450	444	22.92
13	B₂	3210	3166	1.73
14	B₂	1432	1412	1.94
15	B₂	1253	1236	0.01
16	B₂	1150	1134	7.35
17	B₂	930	917	55.38
18	B₂	672	663	12.00

Atom	y (Å)	z (Å)
C1	0.000	1.126
N2	1.190	0.377
N3	-1.190	0.377
C4	0.745	-0.895
C5	-0.745	-0.895
H6	0.000	2.213
H7	1.417	-1.751
H8	-1.417	-1.751

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.4069	1.4069	2.1543	2.1543	1.0864	3.2072	3.2072
N2	1.4069		2.3808	1.3473	2.3156	2.1883	2.1394	3.3651
N3	1.4069	2.3808		2.3156	1.3473	2.1883	3.3651	2.1394
C4	2.1543	1.3473	2.3156		1.4898	3.1958	1.0881	2.3251
C5	2.1543	2.3156	1.3473	1.4898		3.1958	2.3251	1.0881
H6	1.0864	2.1883	2.1883	3.1958	3.1958		4.2092	4.2092
H7	3.2072	2.1394	3.3651	1.0881	2.3251	4.2092		2.8339
H8	3.2072	3.3651	2.1394	2.3251	1.0881	4.2092	2.8339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.901	C1	N3	C5	102.901
N2	C1	N3	115.584	N2	C1	H6	122.208
N2	C4	C5	109.307	N2	C4	H7	122.551
N3	C1	H6	122.208	N3	C5	C4	109.307
N3	C5	H8	122.551	C4	C5	H8	128.142
C5	C4	H7	128.142

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

using model chemistry: PBEPBE/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	0.111
2	N	-0.340
3	N	-0.340
4	C	0.002
5	C	0.002
6	H	0.197
7	H	0.184
8	H	0.184

	x	y	z	Total
	0.000	0.000	-1.691	1.691
CHELPG
AIM
ESP

<r²>	78.794
(<r²>)^1/2	8.877

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

using model chemistry: PBEPBE/6-31G

States and conformations

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