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	hartrees
Energy at 0K	-270.690936
Energy at 298.15K
HF Energy	-270.690936
Nuclear repulsion energy	258.200025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	3086	3.69
2	A₁	3222	3073	56.87
3	A₁	3188	3040	4.16
4	A₁	3180	3033	8.27
5	A₁	1677	1600	2.99
6	A₁	1581	1508	12.05
7	A₁	1516	1446	5.65
8	A₁	1325	1264	0.89
9	A₁	1227	1170	2.24
10	A₁	988	942	2.20
11	A₁	935	892	0.67
12	A₁	867	827	0.16
13	A₁	450	429	0.23
14	A₂	1034	986	0.00
15	A₂	879	839	0.00
16	A₂	788	751	0.00
17	A₂	576	549	0.00
18	A₂	158	151	0.00
19	B₁	1041	993	0.03
20	B₁	1024	976	0.79
21	B₁	797	761	0.78
22	B₁	668	637	86.82
23	B₁	534	509	45.20
24	B₁	291	277	0.00
25	B₂	3226	3076	44.43
26	B₂	3206	3058	22.12
27	B₂	3181	3034	6.21
28	B₂	1682	1604	9.89
29	B₂	1526	1455	3.40
30	B₂	1460	1392	0.01
31	B₂	1336	1274	0.00
32	B₂	1284	1225	1.16
33	B₂	999	952	5.20
34	B₂	926	883	1.19
35	B₂	424	404	0.33
36	B₂	171i	163i	30.34

Atom	y (Å)	z (Å)
C1	0.000	1.610
C2	1.262	1.021
C3	-1.262	1.021
C4	1.568	-0.377
C5	-1.568	-0.377
C6	0.725	-1.448
C7	-0.725	-1.448
H8	0.000	2.697
H9	2.113	1.692
H10	-2.113	1.692
H11	2.630	-0.610
H12	-2.630	-0.610
H13	1.184	-2.431
H14	-1.184	-2.431

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3926	1.3926	2.5313	2.5313	3.1426	3.1426	1.0875	2.1142	2.1142	3.4412	3.4412	4.2106	4.2106
C2	1.3926		2.5239	1.4313	3.1568	2.5269	3.1691	2.0982	1.0837	3.4407	2.1284	4.2196	3.4527	4.2309
C3	1.3926	2.5239		3.1568	1.4313	3.1691	2.5269	2.0982	3.4407	1.0837	4.2196	2.1284	4.2309	3.4527
C4	2.5313	1.4313	3.1568		3.1366	1.3633	2.5307	3.4513	2.1400	4.2228	1.0867	4.2046	2.0892	3.4344
C5	2.5313	3.1568	1.4313	3.1366		2.5307	1.3633	3.4513	4.2228	2.1400	4.2046	1.0867	3.4344	2.0892
C6	3.1426	2.5269	3.1691	1.3633	2.5307		1.4492	4.2082	3.4336	4.2323	2.0816	3.4577	1.0850	2.1472
C7	3.1426	3.1691	2.5269	2.5307	1.3633	1.4492		4.2082	4.2323	3.4336	3.4577	2.0816	2.1472	1.0850
H8	1.0875	2.0982	2.0982	3.4513	3.4513	4.2082	4.2082		2.3394	2.3394	4.2251	4.2251	5.2631	5.2631
H9	2.1142	1.0837	3.4407	2.1400	4.2228	3.4336	4.2323	2.3394		4.2251	2.3594	5.2716	4.2264	5.2794
H10	2.1142	3.4407	1.0837	4.2228	2.1400	4.2323	3.4336	2.3394	4.2251		5.2716	2.3594	5.2794	4.2264
H11	3.4412	2.1284	4.2196	1.0867	4.2046	2.0816	3.4577	4.2251	2.3594	5.2716		5.2598	2.3251	4.2269
H12	3.4412	4.2196	2.1284	4.2046	1.0867	3.4577	2.0816	4.2251	5.2716	2.3594	5.2598		4.2269	2.3251
H13	4.2106	3.4527	4.2309	2.0892	3.4344	1.0850	2.1472	5.2631	4.2264	5.2794	2.3251	4.2269		2.3689
H14	4.2106	4.2309	3.4527	3.4344	2.0892	2.1472	1.0850	5.2631	5.2794	4.2264	4.2269	2.3251	2.3689

Number	Element	Mulliken
1	C	-0.120
2	C	-0.175
3	C	-0.175
4	C	-0.130
5	C	-0.130
6	C	-0.155
7	C	-0.155
8	H	0.153
9	H	0.144
10	H	0.144
11	H	0.152
12	H	0.152
13	H	0.148
14	H	0.148

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

using model chemistry: B1B95/6-31G

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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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>	185.582
(<r²>)^1/2	13.623

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

using model chemistry: B1B95/6-31G

States and conformations

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