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	hartrees
Energy at 0K	-269.030126
Energy at 298.15K
HF Energy	-269.030126
Nuclear repulsion energy	256.153902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3386	3049	4.58	470.93	0.12	0.21
2	A₁	3371	3035	123.46	16.32	0.15	0.26
3	A₁	3346	3013	3.67	129.30	0.75	0.86
4	A₁	3333	3001	0.17	5.50	0.13	0.22
5	A₁	1726	1554	0.00	15.58	0.05	0.09
6	A₁	1617	1456	1.39	38.24	0.75	0.86
7	A₁	1583	1426	9.03	12.57	0.52	0.69
8	A₁	1396	1257	0.39	2.95	0.62	0.76
9	A₁	1248	1124	0.18	7.60	0.22	0.35
10	A₁	982	884	1.54	1.99	0.15	0.26
11	A₁	947	853	0.39	11.31	0.29	0.45
12	A₁	827	745	0.40	3.78	0.41	0.59
13	A₁	467	421	0.34	6.44	0.73	0.85
14	A₂	1073	966	0.00	0.67	0.75	0.86
15	A₂	894	805	0.00	1.03	0.75	0.86
16	A₂	809	728	0.00	1.72	0.75	0.86
17	A₂	548	494	0.00	1.51	0.75	0.86
18	A₂	156	140	0.00	0.43	0.75	0.86
19	B₁	1082	974	0.46	2.56	0.75	0.86
20	B₁	1023	921	0.00	0.01	0.75	0.86
21	B₁	815	734	1.15	0.23	0.75	0.86
22	B₁	684	616	159.96	0.00	0.75	0.86
23	B₁	543	489	20.03	0.99	0.75	0.86
24	B₁	295	266	0.17	1.01	0.75	0.86
25	B₂	3371	3035	134.95	0.19	0.75	0.86
26	B₂	3354	3020	0.34	90.87	0.75	0.86
27	B₂	3336	3004	0.67	4.27	0.75	0.86
28	B₂	1663	1498	0.80	57.82	0.75	0.86
29	B₂	1596	1437	5.45	1.44	0.75	0.86
30	B₂	1540	1387	0.19	0.01	0.75	0.86
31	B₂	1448	1304	2.47	13.22	0.75	0.86
32	B₂	1333	1200	0.07	6.15	0.75	0.86
33	B₂	1166	1050	5.37	48.58	0.75	0.86
34	B₂	1002	902	0.32	0.05	0.75	0.86
35	B₂	968	872	1.90	0.74	0.75	0.86
36	B₂	444	400	0.18	2.19	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	1.629
C2	1.274	1.024
C3	-1.274	1.024
C4	1.591	-0.381
C5	-1.591	-0.381
C6	0.747	-1.458
C7	-0.747	-1.458
H8	0.000	2.705
H9	2.117	1.691
H10	-2.117	1.691
H11	2.643	-0.606
H12	-2.643	-0.606
H13	1.197	-2.434
H14	-1.197	-2.434

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4104	1.4104	2.5636	2.5636	3.1765	3.1765	1.0759	2.1177	2.1177	3.4613	3.4613	4.2362	4.2362
C2	1.4104		2.5478	1.4403	3.1907	2.5373	3.2009	2.1094	1.0749	3.4557	2.1285	4.2423	3.4591	4.2502
C3	1.4104	2.5478		3.1907	1.4403	3.2009	2.5373	2.1094	3.4557	1.0749	4.2423	2.1285	4.2502	3.4591
C4	2.5636	1.4403	3.1907		3.1817	1.3681	2.5742	3.4721	2.1377	4.2473	1.0758	4.2397	2.0908	3.4622
C5	2.5636	3.1907	1.4403	3.1817		2.5742	1.3681	3.4721	4.2473	2.1377	4.2397	1.0758	3.4622	2.0908
C6	3.1765	2.5373	3.2009	1.3681	2.5742		1.4945	4.2299	3.4340	4.2567	2.0784	3.4956	1.0748	2.1754
C7	3.1765	3.2009	2.5373	2.5742	1.3681	1.4945		4.2299	4.2567	3.4340	3.4956	2.0784	2.1754	1.0748
H8	1.0759	2.1094	2.1094	3.4721	3.4721	4.2299	4.2299		2.3472	2.3472	4.2365	4.2365	5.2770	5.2770
H9	2.1177	1.0749	3.4557	2.1377	4.2473	3.4340	4.2567	2.3472		4.2335	2.3564	5.2848	4.2266	5.2913
H10	2.1177	3.4557	1.0749	4.2473	2.1377	4.2567	3.4340	2.3472	4.2335		5.2848	2.3564	5.2913	4.2266
H11	3.4613	2.1285	4.2423	1.0758	4.2397	2.0784	3.4956	4.2365	2.3564	5.2848		5.2857	2.3311	4.2528
H12	3.4613	4.2423	2.1285	4.2397	1.0758	3.4956	2.0784	4.2365	5.2848	2.3564	5.2857		4.2528	2.3311
H13	4.2362	3.4591	4.2502	2.0908	3.4622	1.0748	2.1754	5.2770	4.2266	5.2913	2.3311	4.2528		2.3936
H14	4.2362	4.2502	3.4591	3.4622	2.0908	2.1754	1.0748	5.2770	5.2913	4.2266	4.2528	2.3311	2.3936

Number	Element	Mulliken
1	C	-0.150
2	C	-0.226
3	C	-0.226
4	C	-0.160
5	C	-0.160
6	C	-0.215
7	C	-0.215
8	H	0.191
9	H	0.193
10	H	0.193
11	H	0.193
12	H	0.193
13	H	0.195
14	H	0.195

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

using model chemistry: HF/SDD

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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<r²>	189.319
(<r²>)^1/2	13.759

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

using model chemistry: HF/SDD

States and conformations

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