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	hartrees
Energy at 0K	-270.594678
Energy at 298.15K
HF Energy	-270.296328
Nuclear repulsion energy	257.066457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3082	4.79
2	A₁	3205	3070	38.70
3	A₁	3175	3040	3.46
4	A₁	3167	3033	6.76
5	A₁	1635	1566	2.58
6	A₁	1561	1495	12.77
7	A₁	1475	1413	4.35
8	A₁	1278	1224	0.82
9	A₁	1196	1146	3.45
10	A₁	981	940	2.34
11	A₁	911	872	0.67
12	A₁	861	825	0.26
13	A₁	444	425	0.24
14	A₂	991	949	0.00
15	A₂	855	819	0.00
16	A₂	757	725	0.00
17	A₂	566	542	0.00
18	A₂	155	148	0.00
19	B₁	1017	974	0.00
20	B₁	987	945	0.56
21	B₁	773	741	0.77
22	B₁	657	629	56.67
23	B₁	510	489	33.39
24	B₁	291	278	0.01
25	B₂	3210	3074	30.31
26	B₂	3192	3057	18.53
27	B₂	3168	3034	3.74
28	B₂	1713	1640	3.36
29	B₂	1481	1418	2.53
30	B₂	1406	1346	0.00
31	B₂	1298	1243	0.06
32	B₂	1260	1207	0.10
33	B₂	979	938	5.85
34	B₂	906	868	1.70
35	B₂	416	399	0.55
36	B₂	470i	451i	23.42

Atom	y (Å)	z (Å)
C1	0.000	1.615
C2	1.267	1.026
C3	-1.267	1.026
C4	1.574	-0.379
C5	-1.574	-0.379
C6	0.726	-1.455
C7	-0.726	-1.455
H8	0.000	2.711
H9	2.122	1.704
H10	-2.122	1.704
H11	2.642	-0.617
H12	-2.642	-0.617
H13	1.193	-2.443
H14	-1.193	-2.443

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3969	1.3969	2.5402	2.5402	3.1546	3.1546	1.0958	2.1243	2.1243	3.4588	3.4588	4.2300	4.2300
C2	1.3969		2.5335	1.4385	3.1691	2.5397	3.1822	2.1077	1.0916	3.4563	2.1430	4.2405	3.4703	4.2531
C3	1.3969	2.5335		3.1691	1.4385	3.1822	2.5397	2.1077	3.4563	1.0916	4.2405	2.1430	4.2531	3.4703
C4	2.5402	1.4385	3.1691		3.1474	1.3700	2.5386	3.4675	2.1542	4.2427	1.0949	4.2228	2.0989	3.4520
C5	2.5402	3.1691	1.4385	3.1474		2.5386	1.3700	3.4675	4.2427	2.1542	4.2228	1.0949	3.4520	2.0989
C6	3.1546	2.5397	3.1822	1.3700	2.5386		1.4511	4.2286	3.4541	4.2534	2.0921	3.4708	1.0933	2.1583
C7	3.1546	3.1822	2.5397	2.5386	1.3700	1.4511		4.2286	4.2534	3.4541	3.4708	2.0921	2.1583	1.0933
H8	1.0958	2.1077	2.1077	3.4675	3.4675	4.2286	4.2286		2.3492	2.3492	4.2492	4.2492	5.2903	5.2903
H9	2.1243	1.0916	3.4563	2.1542	4.2427	3.4541	4.2534	2.3492		4.2450	2.3784	5.3001	4.2501	5.3097
H10	2.1243	3.4563	1.0916	4.2427	2.1542	4.2534	3.4541	2.3492	4.2450		5.3001	2.3784	5.3097	4.2501
H11	3.4588	2.1430	4.2405	1.0949	4.2228	2.0921	3.4708	4.2492	2.3784	5.3001		5.2849	2.3315	4.2483
H12	3.4588	4.2405	2.1430	4.2228	1.0949	3.4708	2.0921	4.2492	5.3001	2.3784	5.2849		4.2483	2.3315
H13	4.2300	3.4703	4.2531	2.0989	3.4520	1.0933	2.1583	5.2903	4.2501	5.3097	2.3315	4.2483		2.3864
H14	4.2300	4.2531	3.4703	3.4520	2.0989	2.1583	1.0933	5.2903	5.3097	4.2501	4.2483	2.3315	2.3864

Number	Element	Mulliken
1	C	0.051
2	C	-0.044
3	C	-0.044
4	C	0.031
5	C	0.031
6	C	-0.008
7	C	-0.008
8	H	0.005
9	H	-0.007
10	H	-0.007
11	H	0.002
12	H	0.002
13	H	-0.003
14	H	-0.003

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

using model chemistry: B2PLYP/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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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>	187.626
(<r²>)^1/2	13.698

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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