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	hartrees
Energy at 0K	-225.561435
Energy at 298.15K	-225.565852
HF Energy	-225.561435
Nuclear repulsion energy	152.838105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	3120	2.78
2	A₁	3238	3111	14.18
3	A₁	1457	1400	20.53
4	A₁	1322	1270	50.95
5	A₁	1168	1122	28.55
6	A₁	993	954	2.97
7	A₁	918	882	2.94
8	A₂	880	845	0.00
9	A₂	565	542	0.00
10	B₁	870	836	0.44
11	B₁	757	728	17.32
12	B₁	514	494	28.07
13	B₂	3224	3098	2.22
14	B₂	1541	1480	17.99
15	B₂	1302	1251	0.01
16	B₂	1196	1149	5.51
17	B₂	1019	979	73.79
18	B₂	787	756	0.47

Atom	y (Å)	z (Å)
C1	0.000	1.095
N2	1.169	0.372
N3	-1.169	0.372
C4	0.737	-0.875
C5	-0.737	-0.875
H6	0.000	2.179
H7	1.404	-1.730
H8	-1.404	-1.730

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3743	1.3743	2.1039	2.1039	1.0838	3.1552	3.1552
N2	1.3743		2.3378	1.3202	2.2781	2.1518	2.1157	3.3229
N3	1.3743	2.3378		2.2781	1.3202	2.1518	3.3229	2.1157
C4	2.1039	1.3202	2.2781		1.4745	3.1420	1.0844	2.3058
C5	2.1039	2.2781	1.3202	1.4745		3.1420	2.3058	1.0844
H6	1.0838	2.1518	2.1518	3.1420	3.1420		4.1538	4.1538
H7	3.1552	2.1157	3.3229	1.0844	2.3058	4.1538		2.8084
H8	3.1552	3.3229	2.1157	2.3058	1.0844	4.1538	2.8084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.649	C1	N3	C5	102.649
N2	C1	N3	116.533	N2	C1	H6	121.733
N2	C4	C5	109.084	N2	C4	H7	122.959
N3	C1	H6	121.733	N3	C5	C4	109.084
N3	C5	H8	122.959	C4	C5	H8	127.956
C5	C4	H7	127.956

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

using model chemistry: B3LYP/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	0.256
2	N	-0.406
3	N	-0.406
4	C	0.092
5	C	0.092
6	H	0.130
7	H	0.121
8	H	0.121

	x	y	z	Total
	0.000	0.000	-1.631	1.631
CHELPG
AIM
ESP

<r²>	76.351
(<r²>)^1/2	8.738

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

using model chemistry: B3LYP/6-31G**

States and conformations

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