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	hartrees
Energy at 0K	-225.304298
Energy at 298.15K	-225.308597
HF Energy	-225.304298
Nuclear repulsion energy	151.689007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3135	1.05
2	A₁	3147	3129	15.04
3	A₁	1412	1404	20.31
4	A₁	1265	1258	38.52
5	A₁	1138	1131	25.62
6	A₁	960	954	2.10
7	A₁	880	875	3.68
8	A₂	849	844	0.00
9	A₂	543	540	0.00
10	B₁	841	836	0.10
11	B₁	706	702	21.74
12	B₁	468	465	20.47
13	B₂	3133	3115	1.88
14	B₂	1480	1471	17.62
15	B₂	1233	1226	0.01
16	B₂	1148	1142	2.43
17	B₂	988	982	75.99
18	B₂	776	771	0.25

Atom	y (Å)	z (Å)
C1	0.000	1.097
N2	1.181	0.376
N3	-1.181	0.376
C4	0.741	-0.880
C5	-0.741	-0.880
H6	0.000	2.197
H7	1.420	-1.744
H8	-1.420	-1.744

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3841	1.3841	2.1112	2.1112	1.0997	3.1770	3.1770
N2	1.3841		2.3625	1.3307	2.2957	2.1707	2.1339	3.3562
N3	1.3841	2.3625		2.2957	1.3307	2.1707	3.3562	2.1339
C4	2.1112	1.3307	2.2957		1.4814	3.1647	1.0999	2.3276
C5	2.1112	2.2957	1.3307	1.4814		3.1647	2.3276	1.0999
H6	1.0997	2.1707	2.1707	3.1647	3.1647		4.1897	4.1897
H7	3.1770	2.1339	3.3562	1.0999	2.3276	4.1897		2.8406
H8	3.1770	3.3562	2.1339	2.3276	1.0999	4.1897	2.8406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.078	C1	N3	C5	102.078
N2	C1	N3	117.174	N2	C1	H6	121.413
N2	C4	C5	109.336	N2	C4	H7	122.502
N3	C1	H6	121.413	N3	C5	C4	109.336
N3	C5	H8	122.502	C4	C5	H8	128.163
C5	C4	H7	128.163

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

using model chemistry: PBEPBEultrafine/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	0.170
2	N	-0.183
3	N	-0.183
4	C	0.064
5	C	0.064
6	H	0.032
7	H	0.018
8	H	0.018

	x	y	z	Total
	0.000	0.000	-1.446	1.446
CHELPG
AIM
ESP

<r²>	77.288
(<r²>)^1/2	8.791

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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