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	hartrees
Energy at 0K	-224.203522
Energy at 298.15K	-224.208165
HF Energy	-224.203522
Nuclear repulsion energy	154.400822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3452	3074	7.88
2	A₁	3434	3057	12.57
3	A₁	1602	1427	28.65
4	A₁	1404	1251	70.25
5	A₁	1235	1100	25.20
6	A₁	1049	934	0.36
7	A₁	991	883	4.19
8	A₂	928	827	0.00
9	A₂	603	537	0.00
10	B₁	906	807	0.51
11	B₁	832	741	19.91
12	B₁	609	542	39.11
13	B₂	3421	3046	2.97
14	B₂	1652	1471	21.74
15	B₂	1411	1256	0.01
16	B₂	1244	1108	16.05
17	B₂	1133	1009	44.81
18	B₂	904	805	6.09

Atom	y (Å)	z (Å)
C1	0.000	1.090
N2	1.149	0.367
N3	-1.149	0.367
C4	0.739	-0.868
C5	-0.739	-0.868
H6	0.000	2.161
H7	1.400	-1.712
H8	-1.400	-1.712

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3575	1.3575	2.0929	2.0929	1.0705	3.1327	3.1327
N2	1.3575		2.2981	1.3017	2.2563	2.1298	2.0948	3.2897
N3	1.3575	2.2981		2.2563	1.3017	2.1298	3.2897	2.0948
C4	2.0929	1.3017	2.2563		1.4779	3.1175	1.0722	2.2994
C5	2.0929	2.2563	1.3017	1.4779		3.1175	2.2994	1.0722
H6	1.0705	2.1298	2.1298	3.1175	3.1175		4.1182	4.1182
H7	3.1327	2.0948	3.2897	1.0722	2.2994	4.1182		2.7996
H8	3.1327	3.2897	2.0948	2.2994	1.0722	4.1182	2.7996

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.807	C1	N3	C5	103.807
N2	C1	N3	115.658	N2	C1	H6	122.171
N2	C4	C5	108.363	N2	C4	H7	123.588
N3	C1	H6	122.171	N3	C5	C4	108.363
N3	C5	H8	123.588	C4	C5	H8	128.049
C5	C4	H7	128.049

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

using model chemistry: ROHF/6-31G*

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	0.222
2	N	-0.474
3	N	-0.474
4	C	0.023
5	C	0.023
6	H	0.223
7	H	0.229
8	H	0.229

	x	y	z	Total
	0.000	0.000	-2.041	2.041
CHELPG
AIM
ESP

<r²>	75.454
(<r²>)^1/2	8.686

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

using model chemistry: ROHF/6-31G*

States and conformations

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