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	hartrees
Energy at 0K	-224.323222
Energy at 298.15K	-224.327552
HF Energy	-224.323222
Nuclear repulsion energy	153.089741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	3126	0.00
2	A₁	3156	3120	5.54
3	A₁	1447	1430	30.17
4	A₁	1280	1266	43.89
5	A₁	1186	1173	17.90
6	A₁	978	967	0.90
7	A₁	893	883	3.85
8	A₂	859	849	0.00
9	A₂	540	534	0.00
10	B₁	865	855	0.00
11	B₁	694	686	30.76
12	B₁	448	443	22.42
13	B₂	3143	3107	0.03
14	B₂	1496	1479	20.04
15	B₂	1235	1221	1.03
16	B₂	1163	1150	0.01
17	B₂	1033	1021	91.87
18	B₂	815	805	0.01

Atom	y (Å)	z (Å)
C1	0.000	1.093
N2	1.162	0.373
N3	-1.162	0.373
C4	0.734	-0.875
C5	-0.734	-0.875
H6	0.000	2.192
H7	1.415	-1.737
H8	-1.415	-1.737

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3671	1.3671	2.1007	2.1007	1.0984	3.1649	3.1649
N2	1.3671		2.3235	1.3188	2.2696	2.1584	2.1254	3.3307
N3	1.3671	2.3235		2.2696	1.3188	2.1584	3.3307	2.1254
C4	2.1007	1.3188	2.2696		1.4684	3.1533	1.0991	2.3160
C5	2.1007	2.2696	1.3188	1.4684		3.1533	2.3160	1.0991
H6	1.0984	2.1584	2.1584	3.1533	3.1533		4.1764	4.1764
H7	3.1649	2.1254	3.3307	1.0991	2.3160	4.1764		2.8304
H8	3.1649	3.3307	2.1254	2.3160	1.0991	4.1764	2.8304

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.894	C1	N3	C5	102.894
N2	C1	N3	116.378	N2	C1	H6	121.811
N2	C4	C5	108.917	N2	C4	H7	122.794
N3	C1	H6	121.811	N3	C5	C4	108.917
N3	C5	H8	122.794	C4	C5	H8	128.289
C5	C4	H7	128.289

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

using model chemistry: LSDA/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	0.328
2	N	-0.139
3	N	-0.139
4	C	0.376
5	C	0.376
6	H	-0.197
7	H	-0.302
8	H	-0.302

<r²>	76.686
(<r²>)^1/2	8.757

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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