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	hartrees
Energy at 0K	-225.330289
Energy at 298.15K	-225.334714
HF Energy	-225.099550
Nuclear repulsion energy	152.948094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3291	3121	3.44
2	A₁	3280	3111	12.37
3	A₁	1467	1391	15.27
4	A₁	1338	1269	53.50
5	A₁	1176	1115	29.83
6	A₁	1017	965	3.89
7	A₁	922	875	3.06
8	A₂	881	835	0.00
9	A₂	570	540	0.00
10	B₁	873	828	0.68
11	B₁	772	732	18.57
12	B₁	521	494	31.14
13	B₂	3267	3099	1.64
14	B₂	1560	1480	15.75
15	B₂	1318	1250	0.00
16	B₂	1215	1152	6.63
17	B₂	1018	966	69.96
18	B₂	773	733	0.66

Atom	y (Å)	z (Å)
C1	0.000	1.094
N2	1.169	0.372
N3	-1.169	0.372
C4	0.734	-0.875
C5	-0.734	-0.875
H6	0.000	2.177
H7	1.401	-1.728
H8	-1.401	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3740	1.3740	2.1017	2.1017	1.0822	3.1510	3.1510
N2	1.3740		2.3383	1.3212	2.2756	2.1498	2.1134	3.3194
N3	1.3740	2.3383		2.2756	1.3212	2.1498	3.3194	2.1134
C4	2.1017	1.3212	2.2756		1.4681	3.1386	1.0829	2.2992
C5	2.1017	2.2756	1.3212	1.4681		3.1386	2.2992	1.0829
H6	1.0822	2.1498	2.1498	3.1386	3.1386		4.1484	4.1484
H7	3.1510	2.1134	3.3194	1.0829	2.2992	4.1484		2.8019
H8	3.1510	3.3194	2.1134	2.2992	1.0829	4.1484	2.8019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.461	C1	N3	C5	102.461
N2	C1	N3	116.621	N2	C1	H6	121.690
N2	C4	C5	109.228	N2	C4	H7	122.757
N3	C1	H6	121.690	N3	C5	C4	109.228
N3	C5	H8	122.757	C4	C5	H8	128.015
C5	C4	H7	128.015

All results from a given calculation for (imidazolyl radical)

using model chemistry: B2PLYP=FULL/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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