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	hartrees
Energy at 0K	-223.978165
Energy at 298.15K	-223.982347
HF Energy	-223.817336
Nuclear repulsion energy	150.521131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3327	3167	0.90
2	A₁	3303	3145	2.81
3	A₁	1337	1273	0.00
4	A₁	1294	1232	36.18
5	A₁	1095	1043	49.16
6	A₁	929	885	8.06
7	A₁	877	835	1.12
8	A₂	911	867	0.00
9	A₂	588	559	0.00
10	B₁	850	810	0.82
11	B₁	792	754	42.98
12	B₁	521	496	34.00
13	B₂	3288	3130	1.56
14	B₂	1464	1394	0.53
15	B₂	1294	1232	0.01
16	B₂	1183	1127	7.85
17	B₂	947	901	44.96
18	B₂	420	400	14.86

Atom	y (Å)	z (Å)
C1	0.000	1.133
N2	1.186	0.370
N3	-1.186	0.370
C4	0.746	-0.892
C5	-0.746	-0.892
H6	0.000	2.208
H7	1.403	-1.745
H8	-1.403	-1.745

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.4098	1.4098	2.1577	2.1577	1.0746	3.2014	3.2014
N2	1.4098		2.3714	1.3363	2.3075	2.1866	2.1261	3.3426
N3	1.4098	2.3714		2.3075	1.3363	2.1866	3.3426	2.1261
C4	2.1577	1.3363	2.3075		1.4924	3.1877	1.0765	2.3121
C5	2.1577	2.3075	1.3363	1.4924		3.1877	2.3121	1.0765
H6	1.0746	2.1866	2.1866	3.1877	3.1877		4.1938	4.1938
H7	3.2014	2.1261	3.3426	1.0765	2.3121	4.1938		2.8055
H8	3.2014	3.3426	2.1261	2.3121	1.0765	4.1938	2.8055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	103.549	C1	N3	C5	103.549
N2	C1	N3	114.499	N2	C1	H6	122.750
N2	C4	C5	109.201	N2	C4	H7	123.215
N3	C1	H6	122.750	N3	C5	C4	109.201
N3	C5	H8	123.215	C4	C5	H8	127.583
C5	C4	H7	127.583

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

using model chemistry: B2PLYP=FULL/3-21G

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: B2PLYP=FULL/3-21G

States and conformations

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