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	hartrees
Energy at 0K	-225.475855
Energy at 298.15K	-225.480351
HF Energy	-225.475855
Nuclear repulsion energy	153.638058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3104	2.19
2	A₁	3252	3098	11.47
3	A₁	1495	1424	31.86
4	A₁	1334	1270	57.78
5	A₁	1194	1138	34.68
6	A₁	1012	964	2.30
7	A₁	924	880	3.82
8	A₂	929	885	0.00
9	A₂	577	549	0.00
10	B₁	904	861	0.97
11	B₁	807	769	16.73
12	B₁	531	505	30.55
13	B₂	3244	3089	0.28
14	B₂	1571	1496	18.06
15	B₂	1293	1231	0.03
16	B₂	1203	1146	4.19
17	B₂	1034	985	79.44
18	B₂	785	747	0.73

Atom	y (Å)	z (Å)
C1	0.000	1.090
N2	1.162	0.370
N3	-1.162	0.370
C4	0.734	-0.870
C5	-0.734	-0.870
H6	0.000	2.171
H7	1.399	-1.724
H8	-1.399	-1.724

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3667	1.3667	2.0927	2.0927	1.0819	3.1423	3.1423
N2	1.3667		2.3239	1.3116	2.2658	2.1437	2.1075	3.3080
N3	1.3667	2.3239		2.2658	1.3116	2.1437	3.3080	2.1075
C4	2.0927	1.3116	2.2658		1.4688	3.1289	1.0822	2.2979
C5	2.0927	2.2658	1.3116	1.4688		3.1289	2.2979	1.0822
H6	1.0819	2.1437	2.1437	3.1289	3.1289		4.1392	4.1392
H7	3.1423	2.1075	3.3080	1.0822	2.2979	4.1392		2.7977
H8	3.1423	3.3080	2.1075	2.2979	1.0822	4.1392	2.7977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.749	C1	N3	C5	102.749
N2	C1	N3	116.456	N2	C1	H6	121.772
N2	C4	C5	109.023	N2	C4	H7	123.098
N3	C1	H6	121.772	N3	C5	C4	109.023
N3	C5	H8	123.098	C4	C5	H8	127.879
C5	C4	H7	127.879

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

using model chemistry: M06-2X/6-31G(2df,p)

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	0.084
2	N	-0.243
3	N	-0.243
4	C	-0.048
5	C	-0.048
6	H	0.170
7	H	0.164
8	H	0.164

<r²>	75.647
(<r²>)^1/2	8.698

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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