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	hartrees
Energy at 0K	-225.488037
Energy at 298.15K	-225.492310
HF Energy	-225.488037
Nuclear repulsion energy	151.378423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3137	4.19
2	A₁	3151	3127	17.67
3	A₁	1385	1374	14.10
4	A₁	1275	1265	42.99
5	A₁	1115	1107	27.19
6	A₁	950	943	3.14
7	A₁	882	875	1.96
8	A₂	842	835	0.00
9	A₂	544	540	0.00
10	B₁	834	827	0.35
11	B₁	712	706	18.13
12	B₁	477	473	22.44
13	B₂	3137	3113	4.26
14	B₂	1474	1463	14.86
15	B₂	1262	1252	0.00
16	B₂	1160	1151	3.98
17	B₂	969	962	72.03
18	B₂	749	743	2.48

Atom	y (Å)	z (Å)
C1	0.000	1.103
N2	1.184	0.376
N3	-1.184	0.376
C4	0.743	-0.883
C5	-0.743	-0.883
H6	0.000	2.195
H7	1.415	-1.743
H8	-1.415	-1.743

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3894	1.3894	2.1207	2.1207	1.0910	3.1788	3.1788
N2	1.3894		2.3675	1.3339	2.3014	2.1698	2.1318	3.3531
N3	1.3894	2.3675		2.3014	1.3339	2.1698	3.3531	2.1318
C4	2.1207	1.3339	2.3014		1.4857	3.1657	1.0916	2.3227
C5	2.1207	2.3014	1.3339	1.4857		3.1657	2.3227	1.0916
H6	1.0910	2.1698	2.1698	3.1657	3.1657		4.1841	4.1841
H7	3.1788	2.1318	3.3531	1.0916	2.3227	4.1841		2.8294
H8	3.1788	3.3531	2.1318	2.3227	1.0916	4.1841	2.8294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.270	C1	N3	C5	102.270
N2	C1	N3	116.857	N2	C1	H6	121.572
N2	C4	C5	109.301	N2	C4	H7	122.709
N3	C1	H6	121.572	N3	C5	C4	109.301
N3	C5	H8	122.709	C4	C5	H8	127.990
C5	C4	H7	127.990

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

using model chemistry: BLYP/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	0.246
2	N	-0.375
3	N	-0.375
4	C	0.103
5	C	0.103
6	H	0.108
7	H	0.096
8	H	0.096

	x	y	z	Total
	0.000	0.000	-1.532	1.532
CHELPG
AIM
ESP

<r²>	77.516
(<r²>)^1/2	8.804

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

using model chemistry: BLYP/6-31G**

States and conformations

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