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	hartrees
Energy at 0K	-225.539873
Energy at 298.15K	-225.544343
HF Energy	-225.539873
Nuclear repulsion energy	154.176076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3109	0.59
2	A₁	3241	3102	15.39
3	A₁	1475	1412	22.78
4	A₁	1329	1272	52.19
5	A₁	1194	1143	26.61
6	A₁	1005	962	1.66
7	A₁	919	879	3.68
8	A₂	905	866	0.00
9	A₂	565	541	0.00
10	B₁	897	859	0.14
11	B₁	769	736	22.12
12	B₁	511	489	28.27
13	B₂	3227	3088	0.90
14	B₂	1553	1486	22.18
15	B₂	1298	1242	0.02
16	B₂	1199	1148	4.42
17	B₂	1036	991	79.25
18	B₂	802	767	0.12

Atom	y (Å)	z (Å)
C1	0.000	1.086
N2	1.157	0.369
N3	-1.157	0.369
C4	0.731	-0.868
C5	-0.731	-0.868
H6	0.000	2.165
H7	1.396	-1.718
H8	-1.396	-1.718

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3610	1.3610	2.0863	2.0863	1.0785	3.1321	3.1321
N2	1.3610		2.3138	1.3085	2.2573	2.1357	2.1008	3.2973
N3	1.3610	2.3138		2.2573	1.3085	2.1357	3.2973	2.1008
C4	2.0863	1.3085	2.2573		1.4620	3.1194	1.0789	2.2902
C5	2.0863	2.2573	1.3085	1.4620		3.1194	2.2902	1.0789
H6	1.0785	2.1357	2.1357	3.1194	3.1194		4.1257	4.1257
H7	3.1321	2.1008	3.2973	1.0789	2.2902	4.1257		2.7914
H8	3.1321	3.2973	2.1008	2.2902	1.0789	4.1257	2.7914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.786	C1	N3	C5	102.786
N2	C1	N3	116.440	N2	C1	H6	121.780
N2	C4	C5	108.994	N2	C4	H7	122.978
N3	C1	H6	121.780	N3	C5	C4	108.994
N3	C5	H8	122.978	C4	C5	H8	128.028
C5	C4	H7	128.028

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

using model chemistry: B1B95/cc-pVTZ

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	0.066
2	N	-0.199
3	N	-0.199
4	C	-0.060
5	C	-0.060
6	H	0.139
7	H	0.156
8	H	0.156

<r²>	75.421
(<r²>)^1/2	8.685

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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