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	hartrees
Energy at 0K	-270.667809
Energy at 298.15K
HF Energy	-270.667809
Nuclear repulsion energy	259.158528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	3078	4.71
2	A₁	3193	3069	21.43
3	A₁	3177	3053	16.06
4	A₁	3151	3028	4.60
5	A₁	1663	1598	0.50
6	A₁	1617	1554	15.56
7	A₁	1480	1422	7.55
8	A₁	1285	1235	0.34
9	A₁	1250	1201	3.08
10	A₁	976	938	2.32
11	A₁	916	880	1.19
12	A₁	860	826	0.23
13	A₁	417	401	0.31
14	A₂	1015	975	0.00
15	A₂	1001	962	0.00
16	A₂	770	740	0.00
17	A₂	572	550	0.00
18	A₂	290	279	0.00
19	B₁	993	954	0.30
20	B₁	849	816	0.01
21	B₁	766	736	1.08
22	B₁	651	625	74.32
23	B₁	520	500	37.44
24	B₁	156	150	0.00
25	B₂	3191	3067	37.40
26	B₂	3159	3036	2.09
27	B₂	3152	3029	7.10
28	B₂	1561	1500	6.92
29	B₂	1483	1425	3.11
30	B₂	1412	1357	0.01
31	B₂	1303	1252	0.15
32	B₂	1190	1144	2.63
33	B₂	977	939	4.89
34	B₂	908	873	1.67
35	B₂	443	426	0.28
36	B₂	336i	323i	10.86

Atom	y (Å)	z (Å)
C1	0.000	1.619
C2	1.258	0.991
C3	-1.258	0.991
C4	1.580	-0.341
C5	-1.580	-0.341
C6	0.677	-1.459
C7	-0.677	-1.459
H8	0.000	2.702
H9	2.112	1.663
H10	-2.112	1.663
H11	2.639	-0.570
H12	-2.639	-0.570
H13	1.134	-2.444
H14	-1.134	-2.444

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4064	1.4064	2.5176	2.5176	3.1521	3.1521	1.0827	2.1126	2.1126	3.4286	3.4286	4.2182	4.2182
C2	1.4064		2.5168	1.3705	3.1354	2.5185	3.1228	2.1236	1.0866	3.4369	2.0839	4.1983	3.4372	4.1860
C3	1.4064	2.5168		3.1354	1.3705	3.1228	2.5185	2.1236	3.4369	1.0866	4.1983	2.0839	4.1860	3.4372
C4	2.5176	1.3705	3.1354		3.1599	1.4372	2.5190	3.4285	2.0738	4.2011	1.0834	4.2250	2.1495	3.4332
C5	2.5176	3.1354	1.3705	3.1599		2.5190	1.4372	3.4285	4.2011	2.0738	4.2250	1.0834	3.4332	2.1495
C6	3.1521	2.5185	3.1228	1.4372	2.5190		1.3545	4.2159	3.4366	4.1871	2.1539	3.4334	1.0852	2.0614
C7	3.1521	3.1228	2.5185	2.5190	1.4372	1.3545		4.2159	4.1871	3.4366	3.4334	2.1539	2.0614	1.0852
H8	1.0827	2.1236	2.1236	3.4285	3.4285	4.2159	4.2159		2.3536	2.3536	4.2033	4.2033	5.2690	5.2690
H9	2.1126	1.0866	3.4369	2.0738	4.2011	3.4366	4.1871	2.3536		4.2243	2.2945	5.2498	4.2220	5.2350
H10	2.1126	3.4369	1.0866	4.2011	2.0738	4.1871	3.4366	2.3536	4.2243		5.2498	2.2945	5.2350	4.2220
H11	3.4286	2.0839	4.1983	1.0834	4.2250	2.1539	3.4334	4.2033	2.2945	5.2498		5.2778	2.4034	4.2126
H12	3.4286	4.1983	2.0839	4.2250	1.0834	3.4334	2.1539	4.2033	5.2498	2.2945	5.2778		4.2126	2.4034
H13	4.2182	3.4372	4.1860	2.1495	3.4332	1.0852	2.0614	5.2690	4.2220	5.2350	2.4034	4.2126		2.2679
H14	4.2182	4.1860	3.4372	3.4332	2.1495	2.0614	1.0852	5.2690	5.2350	4.2220	4.2126	2.4034	2.2679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	26.518	C1	C2	H9	115.269
C1	C7	C6	77.593	C1	C7	H14	167.520
C2	C1	C7	75.889	C2	C1	H8	116.518
C2	C3	C4	25.144	C2	C3	H10	141.787
C3	C2	H9	141.787	C3	C4	C5	25.144
C3	C4	H11	167.053	C4	C3	H10	166.931
C4	C5	C6	26.357	C4	C5	H12	167.803
C5	C4	H11	167.803	C5	C6	C7	26.357
C5	C6	H13	141.244	C6	C5	H12	141.447
C6	C7	H14	114.888	C7	C1	H8	167.593
C7	C6	H13	114.888

All results from a given calculation for C₇H₇ (cycloheptatrienyl radical)

using model chemistry: HSEh1PBE/cc-pVTZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.160
2	C	-0.064
3	C	-0.064
4	C	-0.141
5	C	-0.141
6	C	-0.098
7	C	-0.098
8	H	0.106
9	H	0.112
10	H	0.112
11	H	0.108
12	H	0.108
13	H	0.111
14	H	0.111

<r²>	184.802
(<r²>)^1/2	13.594

All results from a given calculation for C7H7 (cycloheptatrienyl radical)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₇ (cycloheptatrienyl radical)