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	hartrees
Energy at 0K	-270.601955
Energy at 298.15K
HF Energy	-270.299133
Nuclear repulsion energy	257.713645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3077	5.55
2	A₁	3219	3066	40.84
3	A₁	3190	3038	3.37
4	A₁	3182	3031	7.30
5	A₁	1629	1552	3.53
6	A₁	1570	1495	13.21
7	A₁	1494	1423	4.14
8	A₁	1298	1236	1.08
9	A₁	1207	1149	3.63
10	A₁	982	935	3.68
11	A₁	916	873	0.66
12	A₁	859	818	0.24
13	A₁	446	425	0.23
14	A₂	968	922	0.00
15	A₂	842	802	0.00
16	A₂	749	713	0.00
17	A₂	515	490	0.00
18	A₂	135	129	0.00
19	B₁	1008	960	0.00
20	B₁	964	918	0.58
21	B₁	763	727	1.59
22	B₁	646	616	110.31
23	B₁	464	442	31.75
24	B₁	283	269	0.01
25	B₂	3224	3070	31.96
26	B₂	3206	3054	19.67
27	B₂	3183	3032	4.34
28	B₂	1708	1627	1.90
29	B₂	1500	1429	1.91
30	B₂	1428	1360	0.01
31	B₂	1320	1257	0.16
32	B₂	1275	1214	0.02
33	B₂	981	934	8.49
34	B₂	912	869	1.74
35	B₂	419	399	0.61
36	B₂	431i	411i	31.77

Atom	y (Å)	z (Å)
C1	0.000	1.612
C2	1.265	1.024
C3	-1.265	1.024
C4	1.571	-0.378
C5	-1.571	-0.378
C6	0.724	-1.452
C7	-0.724	-1.452
H8	0.000	2.700
H9	2.114	1.697
H10	-2.114	1.697
H11	2.632	-0.614
H12	-2.632	-0.614
H13	1.188	-2.433
H14	-1.188	-2.433

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3946	1.3946	2.5360	2.5360	3.1493	3.1493	1.0874	2.1158	2.1158	3.4473	3.4473	4.2166	4.2166
C2	1.3946		2.5293	1.4358	3.1638	2.5351	3.1766	2.0991	1.0836	3.4451	2.1340	4.2270	3.4585	4.2395
C3	1.3946	2.5293		3.1638	1.4358	3.1766	2.5351	2.0991	3.4451	1.0836	4.2270	2.1340	4.2395	3.4585
C4	2.5360	1.4358	3.1638		3.1424	1.3679	2.5345	3.4559	2.1452	4.2295	1.0866	4.2097	2.0904	3.4408
C5	2.5360	3.1638	1.4358	3.1424		2.5345	1.3679	3.4559	4.2295	2.1452	4.2097	1.0866	3.4408	2.0904
C6	3.1493	2.5351	3.1766	1.3679	2.5345		1.4487	4.2149	3.4426	4.2399	2.0837	3.4594	1.0851	2.1496
C7	3.1493	3.1766	2.5351	2.5345	1.3679	1.4487		4.2149	4.2399	3.4426	3.4594	2.0837	2.1496	1.0851
H8	1.0874	2.0991	2.0991	3.4559	3.4559	4.2149	4.2149		2.3398	2.3398	4.2318	4.2318	5.2688	5.2688
H9	2.1158	1.0836	3.4451	2.1452	4.2295	3.4426	4.2399	2.3398		4.2283	2.3685	5.2789	4.2329	5.2884
H10	2.1158	3.4451	1.0836	4.2295	2.1452	4.2399	3.4426	2.3398	4.2283		5.2789	2.3685	5.2884	4.2329
H11	3.4473	2.1340	4.2270	1.0866	4.2097	2.0837	3.4594	4.2318	2.3685	5.2789		5.2638	2.3223	4.2314
H12	3.4473	4.2270	2.1340	4.2097	1.0866	3.4594	2.0837	4.2318	5.2789	2.3685	5.2638		4.2314	2.3223
H13	4.2166	3.4585	4.2395	2.0904	3.4408	1.0851	2.1496	5.2688	4.2329	5.2884	2.3223	4.2314		2.3770
H14	4.2166	4.2395	3.4585	3.4408	2.0904	2.1496	1.0851	5.2688	5.2884	4.2329	4.2314	2.3223	2.3770

Number	Element	Mulliken
1	C	-0.086
2	C	-0.180
3	C	-0.180
4	C	-0.103
5	C	-0.103
6	C	-0.140
7	C	-0.140
8	H	0.135
9	H	0.132
10	H	0.132
11	H	0.134
12	H	0.134
13	H	0.133
14	H	0.133

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

using model chemistry: B2PLYP/6-31+G**

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>	187.324
(<r²>)^1/2	13.687

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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