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	hartrees
Energy at 0K	-225.448770
Energy at 298.15K	-225.444088
HF Energy	-225.569450
Nuclear repulsion energy	153.073019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3120	0.94
2	A₁	3227	3114	15.59
3	A₁	1443	1392	20.78
4	A₁	1316	1270	48.01
5	A₁	1167	1126	28.55
6	A₁	987	953	2.33
7	A₁	917	884	3.04
8	A₂	892	860	0.00
9	A₂	568	548	0.00
10	B₁	881	850	0.53
11	B₁	764	737	15.67
12	B₁	518	500	26.42
13	B₂	3213	3100	1.40
14	B₂	1529	1476	16.99
15	B₂	1291	1245	0.00
16	B₂	1191	1150	4.74
17	B₂	1016	980	75.43
18	B₂	785	758	0.41

Atom	y (Å)	z (Å)
C1	0.000	1.095
N2	1.166	0.372
N3	-1.166	0.372
C4	0.737	-0.874
C5	-0.737	-0.874
H6	0.000	2.177
H7	1.403	-1.728
H8	-1.403	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3718	1.3718	2.1020	2.1020	1.0829	3.1520	3.1520
N2	1.3718		2.3317	1.3176	2.2741	2.1495	2.1128	3.3178
N3	1.3718	2.3317		2.2741	1.3176	2.1495	3.3178	2.1128
C4	2.1020	1.3176	2.2741		1.4734	3.1393	1.0831	2.3039
C5	2.1020	2.2741	1.3176	1.4734		3.1393	2.3039	1.0831
H6	1.0829	2.1495	2.1495	3.1393	3.1393		4.1498	4.1498
H7	3.1520	2.1128	3.3178	1.0831	2.3039	4.1498		2.8065
H8	3.1520	3.3178	2.1128	2.3039	1.0831	4.1498	2.8065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.058	C1	N3	C5	103.058
N2	C1	N3	116.305	N2	C1	H6	121.848
N2	C4	C5	108.789	N2	C4	H7	123.264
N3	C1	H6	121.848	N3	C5	C4	108.789
N3	C5	H8	123.264	C4	C5	H8	127.947
C5	C4	H7	127.947

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

using model chemistry: G4

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	0.086
2	N	-0.223
3	N	-0.223
4	C	-0.030
5	C	-0.030
6	H	0.144
7	H	0.138
8	H	0.138

<r²>	76.071
(<r²>)^1/2	8.722

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

using model chemistry: G4

States and conformations

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