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	hartrees
Energy at 0K	-225.534075
Energy at 298.15K	-225.538549
HF Energy	-225.534075
Nuclear repulsion energy	153.186100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3127	1.07
2	A₁	3254	3118	11.56
3	A₁	1475	1414	22.47
4	A₁	1321	1266	53.04
5	A₁	1189	1140	23.93
6	A₁	1005	963	1.31
7	A₁	920	882	3.06
8	A₂	890	853	0.00
9	A₂	563	539	0.00
10	B₁	889	852	0.09
11	B₁	770	738	24.08
12	B₁	522	500	29.87
13	B₂	3239	3104	0.32
14	B₂	1543	1479	23.84
15	B₂	1290	1237	0.00
16	B₂	1190	1141	5.47
17	B₂	1042	998	69.84
18	B₂	809	776	0.05

Atom	y (Å)	z (Å)
C1	0.000	1.094
N2	1.163	0.372
N3	-1.163	0.372
C4	0.736	-0.874
C5	-0.736	-0.874
H6	0.000	2.180
H7	1.406	-1.731
H8	-1.406	-1.731

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3691	1.3691	2.1006	2.1006	1.0868	3.1552	3.1552
N2	1.3691		2.3266	1.3171	2.2710	2.1505	2.1166	3.3201
N3	1.3691	2.3266		2.2710	1.3171	2.1505	3.3201	2.1166
C4	2.1006	1.3171	2.2710		1.4711	3.1417	1.0881	2.3067
C5	2.1006	2.2710	1.3171	1.4711		3.1417	2.3067	1.0881
H6	1.0868	2.1505	2.1505	3.1417	3.1417		4.1564	4.1564
H7	3.1552	2.1166	3.3201	1.0881	2.3067	4.1564		2.8121
H8	3.1552	3.3201	2.1166	2.3067	1.0881	4.1564	2.8121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.871	C1	N3	C5	102.871
N2	C1	N3	116.358	N2	C1	H6	121.821
N2	C4	C5	108.950	N2	C4	H7	123.008
N3	C1	H6	121.821	N3	C5	C4	108.950
N3	C5	H8	123.008	C4	C5	H8	128.041
C5	C4	H7	128.041

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.559
2	N	-0.431
3	N	-0.431
4	C	0.459
5	C	0.459
6	H	-0.128
7	H	-0.243
8	H	-0.243

<r²>	76.422
(<r²>)^1/2	8.742

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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