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	hartrees
Energy at 0K	-224.253109
Energy at 298.15K	-224.257767
HF Energy	-224.253109
Nuclear repulsion energy	154.470977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3401	3089	5.91
2	A₁	3381	3072	12.23
3	A₁	1585	1440	25.64
4	A₁	1392	1264	72.08
5	A₁	1228	1116	24.13
6	A₁	1038	943	0.09
7	A₁	989	899	4.33
8	A₂	929	844	0.00
9	A₂	601	546	0.00
10	B₁	908	825	0.14
11	B₁	832	756	23.87
12	B₁	606	551	38.00
13	B₂	3368	3060	1.67
14	B₂	1637	1487	22.92
15	B₂	1394	1266	0.01
16	B₂	1234	1121	18.73
17	B₂	1120	1018	46.40
18	B₂	892	810	4.45

Atom	y (Å)	z (Å)
C1	0.000	1.090
N2	1.148	0.367
N3	-1.148	0.367
C4	0.739	-0.868
C5	-0.739	-0.868
H6	0.000	2.161
H7	1.402	-1.712
H8	-1.402	-1.712

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3569	1.3569	2.0926	2.0926	1.0710	3.1328	3.1328
N2	1.3569		2.2957	1.2999	2.2550	2.1302	2.0936	3.2894
N3	1.3569	2.2957		2.2550	1.2999	2.1302	3.2894	2.0936
C4	2.0926	1.2999	2.2550		1.4789	3.1176	1.0730	2.3017
C5	2.0926	2.2550	1.2999	1.4789		3.1176	2.3017	1.0730
H6	1.0710	2.1302	2.1302	3.1176	3.1176		4.1186	4.1186
H7	3.1328	2.0936	3.2894	1.0730	2.3017	4.1186		2.8039
H8	3.1328	3.2894	2.0936	2.3017	1.0730	4.1186	2.8039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.912	C1	N3	C5	103.912
N2	C1	N3	115.552	N2	C1	H6	122.224
N2	C4	C5	108.312	N2	C4	H7	123.559
N3	C1	H6	122.224	N3	C5	C4	108.312
N3	C5	H8	123.559	C4	C5	H8	128.129
C5	C4	H7	128.129

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

using model chemistry: HF/6-311G**

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	0.227
2	N	-0.359
3	N	-0.359
4	C	0.059
5	C	0.059
6	H	0.124
7	H	0.125
8	H	0.125

	x	y	z	Total
	0.000	0.000	-2.006	2.006
CHELPG
AIM
ESP

<r²>	75.483
(<r²>)^1/2	8.688

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

using model chemistry: HF/6-311G**

States and conformations

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