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	hartrees
Energy at 0K	-224.978095
Energy at 298.15K	-224.982542
HF Energy	-224.232019
Nuclear repulsion energy	151.995663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3276	0.95
2	A₁	3265	3265	9.24
3	A₁	1477	1477	14.49
4	A₁	1319	1319	48.08
5	A₁	1160	1160	22.97
6	A₁	1003	1003	1.30
7	A₁	913	913	2.80
8	A₂	869	869	0.00
9	A₂	558	558	0.00
10	B₁	866	866	0.46
11	B₁	770	770	23.79
12	B₁	530	530	29.44
13	B₂	3251	3251	0.35
14	B₂	1540	1540	21.01
15	B₂	1294	1294	0.01
16	B₂	1186	1186	6.71
17	B₂	1011	1011	54.24
18	B₂	787	787	0.13

Atom	y (Å)	z (Å)
C1	0.000	1.104
N2	1.174	0.373
N3	-1.174	0.373
C4	0.742	-0.880
C5	-0.742	-0.880
H6	0.000	2.193
H7	1.414	-1.740
H8	-1.414	-1.740

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3825	1.3825	2.1187	2.1187	1.0892	3.1760	3.1760
N2	1.3825		2.3473	1.3262	2.2895	2.1655	2.1270	3.3408
N3	1.3825	2.3473		2.2895	1.3262	2.1655	3.3408	2.1270
C4	2.1187	1.3262	2.2895		1.4839	3.1621	1.0908	2.3206
C5	2.1187	2.2895	1.3262	1.4839		3.1621	2.3206	1.0908
H6	1.0892	2.1655	2.1655	3.1621	3.1621		4.1796	4.1796
H7	3.1760	2.1270	3.3408	1.0908	2.3206	4.1796		2.8273
H8	3.1760	3.3408	2.1270	2.3206	1.0908	4.1796	2.8273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.905	C1	N3	C5	102.905
N2	C1	N3	116.193	N2	C1	H6	121.903
N2	C4	C5	108.998	N2	C4	H7	122.993
N3	C1	H6	121.903	N3	C5	C4	108.998
N3	C5	H8	122.993	C4	C5	H8	128.009
C5	C4	H7	128.009

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

using model chemistry: CCSD=FULL/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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All results from a given calculation for C3H3N2 (imidazolyl radical)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

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