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	hartrees
Energy at 0K	-38.412801
Energy at 298.15K	-38.417122
HF Energy	-38.412801
Nuclear repulsion energy	76.023967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3169	1.45
2	A₁	3235	3152	12.30
3	A₁	1365	1330	6.24
4	A₁	1278	1245	62.54
5	A₁	1103	1075	33.25
6	A₁	953	929	5.25
7	A₁	877	855	1.19
8	A₂	848	827	0.00
9	A₂	555	541	0.00
10	B₁	828	807	0.04
11	B₁	760	740	45.46
12	B₁	508	495	28.55
13	B₂	3219	3137	1.47
14	B₂	1452	1415	6.54
15	B₂	1272	1240	0.03
16	B₂	1155	1126	12.99
17	B₂	951	926	56.24
18	B₂	682	665	6.52

Atom	y (Å)	z (Å)
C1	0.000	1.134
N2	1.190	0.376
N3	-1.190	0.376
C4	0.752	-0.899
C5	-0.752	-0.899
H6	0.000	2.216
H7	1.425	-1.748
H8	-1.425	-1.748

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.4105	1.4105	2.1675	2.1675	1.0823	3.2150	3.2150
N2	1.4105		2.3800	1.3485	2.3235	2.1909	2.1377	3.3692
N3	1.4105	2.3800		2.3235	1.3485	2.1909	3.3692	2.1377
C4	2.1675	1.3485	2.3235		1.5044	3.2046	1.0833	2.3368
C5	2.1675	2.3235	1.3485	1.5044		3.2046	2.3368	1.0833
H6	1.0823	2.1909	2.1909	3.2046	3.2046		4.2126	4.2126
H7	3.2150	2.1377	3.3692	1.0833	2.3368	4.2126		2.8495
H8	3.2150	3.3692	2.1377	2.3368	1.0833	4.2126	2.8495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.529	C1	N3	C5	103.529
N2	C1	N3	115.054	N2	C1	H6	122.473
N2	C4	C5	108.944	N2	C4	H7	122.683
N3	C1	H6	122.473	N3	C5	C4	108.944
N3	C5	H8	122.683	C4	C5	H8	128.374
C5	C4	H7	128.374

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

using model chemistry: B3LYP/CEP-121G

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	-0.227
2	N	0.039
3	N	0.039
4	C	-0.207
5	C	-0.207
6	H	0.190
7	H	0.187
8	H	0.187

	x	y	z	Total
	0.000	0.000	-1.890	1.890
CHELPG
AIM
ESP

<r²>	65.177
(<r²>)^1/2	8.073

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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