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	hartrees
Energy at 0K	-225.474653
Energy at 298.15K	-225.479080
HF Energy	-225.474653
Nuclear repulsion energy	153.138898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3120	2.09
2	A₁	3247	3112	14.47
3	A₁	1475	1413	23.36
4	A₁	1325	1270	52.41
5	A₁	1180	1130	27.46
6	A₁	1002	961	2.72
7	A₁	918	880	3.57
8	A₂	883	846	0.00
9	A₂	563	539	0.00
10	B₁	873	837	0.28
11	B₁	758	727	20.60
12	B₁	512	491	29.31
13	B₂	3233	3099	1.84
14	B₂	1550	1486	18.64
15	B₂	1301	1247	0.01
16	B₂	1199	1149	5.75
17	B₂	1031	989	72.97
18	B₂	802	769	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.091
N2	1.167	0.372
N3	-1.167	0.372
C4	0.736	-0.873
C5	-0.736	-0.873
H6	0.000	2.176
H7	1.403	-1.728
H8	-1.403	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3708	1.3708	2.0976	2.0976	1.0843	3.1494	3.1494
N2	1.3708		2.3339	1.3177	2.2739	2.1481	2.1134	3.3193
N3	1.3708	2.3339		2.2739	1.3177	2.1481	3.3193	2.1134
C4	2.0976	1.3177	2.2739		1.4714	3.1362	1.0848	2.3037
C5	2.0976	2.2739	1.3177	1.4714		3.1362	2.3037	1.0848
H6	1.0843	2.1481	2.1481	3.1362	3.1362		4.1483	4.1483
H7	3.1494	2.1134	3.3193	1.0848	2.3037	4.1483		2.8069
H8	3.1494	3.3193	2.1134	2.3037	1.0848	4.1483	2.8069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.543	C1	N3	C5	102.543
N2	C1	N3	116.707	N2	C1	H6	121.647
N2	C4	C5	109.103	N2	C4	H7	122.906
N3	C1	H6	121.647	N3	C5	C4	109.103
N3	C5	H8	122.906	C4	C5	H8	127.991
C5	C4	H7	127.991

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

using model chemistry: B3PW91/6-31G**

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	0.240
2	N	-0.418
3	N	-0.418
4	C	0.065
5	C	0.065
6	H	0.160
7	H	0.153
8	H	0.153

	x	y	z	Total
	0.000	0.000	-1.660	1.660
CHELPG
AIM
ESP

<r²>	76.045
(<r²>)^1/2	8.720

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

using model chemistry: B3PW91/6-31G**

States and conformations

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