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	hartrees
Energy at 0K	-225.483359
Energy at 298.15K	-225.487786
HF Energy	-225.483359
Nuclear repulsion energy	153.101928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3132	1.38
2	A₁	3252	3122	10.87
3	A₁	1468	1410	24.60
4	A₁	1322	1270	57.39
5	A₁	1180	1133	25.36
6	A₁	1000	960	1.79
7	A₁	917	880	2.60
8	A₂	877	842	0.00
9	A₂	557	535	0.00
10	B₁	877	842	0.01
11	B₁	758	727	28.06
12	B₁	511	491	30.21
13	B₂	3239	3109	0.42
14	B₂	1544	1482	25.70
15	B₂	1297	1245	0.00
16	B₂	1196	1148	6.34
17	B₂	1034	993	72.27
18	B₂	805	773	0.10

Atom	y (Å)	z (Å)
C1	0.000	1.094
N2	1.165	0.372
N3	-1.165	0.372
C4	0.736	-0.874
C5	-0.736	-0.874
H6	0.000	2.178
H7	1.405	-1.728
H8	-1.405	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3706	1.3706	2.1015	2.1015	1.0838	3.1525	3.1525
N2	1.3706		2.3304	1.3184	2.2735	2.1489	2.1140	3.3191
N3	1.3706	2.3304		2.2735	1.3184	2.1489	3.3191	2.1140
C4	2.1015	1.3184	2.2735		1.4721	3.1397	1.0845	2.3049
C5	2.1015	2.2735	1.3184	1.4721		3.1397	2.3049	1.0845
H6	1.0838	2.1489	2.1489	3.1397	3.1397		4.1509	4.1509
H7	3.1525	2.1140	3.3191	1.0845	2.3049	4.1509		2.8097
H8	3.1525	3.3191	2.1140	2.3049	1.0845	4.1509	2.8097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.781	C1	N3	C5	102.781
N2	C1	N3	116.449	N2	C1	H6	121.776
N2	C4	C5	108.995	N2	C4	H7	122.931
N3	C1	H6	121.776	N3	C5	C4	108.995
N3	C5	H8	122.931	C4	C5	H8	128.074
C5	C4	H7	128.074

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

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

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	0.001
2	N	-0.232
3	N	-0.232
4	C	-0.029
5	C	-0.029
6	H	0.172
7	H	0.174
8	H	0.174

<r²>	76.542
(<r²>)^1/2	8.749

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

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

States and conformations

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