CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	²A₂
1	2	no	CS	²A^"

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-270.850916
Energy at 298.15K
HF Energy	-270.850916
Nuclear repulsion energy	258.582971

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	3068	3.64
2	A₁	3198	3059	40.11
3	A₁	3182	3044	9.72
4	A₁	3158	3021	4.52
5	A₁	1688	1615	1.63
6	A₁	1623	1553	13.10
7	A₁	1483	1418	8.03
8	A₁	1305	1248	0.58
9	A₁	1256	1202	2.39
10	A₁	974	932	2.65
11	A₁	918	878	0.89
12	A₁	852	815	0.21
13	A₁	420	402	0.29
14	A₂	1025	981	0.00
15	A₂	1006	963	0.00
16	A₂	768	735	0.00
17	A₂	567	543	0.00
18	A₂	290	277	0.00
19	B₁	1003	959	0.09
20	B₁	848	811	0.00
21	B₁	759	726	1.29
22	B₁	644	616	84.30
23	B₁	518	495	43.67
24	B₁	141	135	0.00
25	B₂	3193	3054	49.21
26	B₂	3168	3030	2.52
27	B₂	3159	3022	5.72
28	B₂	1569	1500	6.94
29	B₂	1492	1427	3.74
30	B₂	1418	1356	0.10
31	B₂	1316	1259	0.10
32	B₂	1199	1147	1.47
33	B₂	978	935	5.67
34	B₂	905	866	1.20
35	B₂	446	427	0.26
36	B₂	149i	142i	22.35

Unscaled Zero Point Vibrational Energy (zpe) 24764.2 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 23687.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-311G**

A	B	C
0.12472	0.12468	0.06235

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.618
C2	1.264	0.993
C3	-1.264	0.993
C4	1.585	-0.339
C5	-1.585	-0.339
C6	0.676	-1.464
C7	-0.676	-1.464
H8	0.000	2.702
H9	2.112	1.674
H10	-2.112	1.674
H11	2.642	-0.583
H12	-2.642	-0.583
H13	1.158	-2.438
H14	-1.158	-2.438

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4100	1.4100	2.5178	2.5178	3.1548	3.1548	1.0846	2.1127	2.1127	3.4383	3.4383	4.2176	4.2176
C2	1.4100		2.5282	1.3696	3.1452	2.5261	3.1306	2.1259	1.0873	3.4440	2.0932	4.2120	3.4326	4.1995
C3	1.4100	2.5282		3.1452	1.3696	3.1306	2.5261	2.1259	3.4440	1.0873	4.2120	2.0932	4.1995	3.4326
C4	2.5178	1.3696	3.1452		3.1707	1.4467	2.5261	3.4291	2.0799	4.2094	1.0846	4.2345	2.1427	3.4542
C5	2.5178	3.1452	1.3696	3.1707		2.5261	1.4467	3.4291	4.2094	2.0799	4.2345	1.0846	3.4542	2.1427
C6	3.1548	2.5261	3.1306	1.4467	2.5261		1.3525	4.2205	3.4504	4.1974	2.1543	3.4334	1.0866	2.0765
C7	3.1548	3.1306	2.5261	2.5261	1.4467	1.3525		4.2205	4.1974	3.4504	3.4334	2.1543	2.0765	1.0866
H8	1.0846	2.1259	2.1259	3.4291	3.4291	4.2205	4.2205		2.3491	2.3491	4.2156	4.2156	5.2689	5.2689
H9	2.1127	1.0873	3.4440	2.0799	4.2094	3.4504	4.1974	2.3491		4.2239	2.3178	5.2624	4.2210	5.2532
H10	2.1127	3.4440	1.0873	4.2094	2.0799	4.1974	3.4504	2.3491	4.2239		5.2624	2.3178	5.2532	4.2210
H11	3.4383	2.0932	4.2120	1.0846	4.2345	2.1543	3.4334	4.2156	2.3178	5.2624		5.2843	2.3762	4.2285
H12	3.4383	4.2120	2.0932	4.2345	1.0846	3.4334	2.1543	4.2156	5.2624	2.3178	5.2843		4.2285	2.3762
H13	4.2176	3.4326	4.1995	2.1427	3.4542	1.0866	2.0765	5.2689	4.2210	5.2532	2.3762	4.2285		2.3151
H14	4.2176	4.1995	3.4326	3.4542	2.1427	2.0765	1.0866	5.2689	5.2532	4.2210	4.2285	2.3762	2.3151

picture of cycloheptatrienyl radical state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	26.296	C1	C2	H9	114.944
C1	C7	C6	77.622	C1	C7	H14	166.085
C2	C1	C7	76.082	C2	C1	H8	116.296
C2	C3	C4	25.045	C2	C3	H10	141.240
C3	C2	H9	141.240	C3	C4	C5	25.045
C3	C4	H11	167.968	C4	C3	H10	166.284
C4	C5	C6	26.455	C4	C5	H12	166.987
C5	C4	H11	166.987	C5	C6	C7	26.455
C5	C6	H13	142.748	C6	C5	H12	140.532
C6	C7	H14	116.293	C7	C1	H8	167.622
C7	C6	H13	116.293

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.169
2	C	-0.070
3	C	-0.070
4	C	-0.148
5	C	-0.148
6	C	-0.103
7	C	-0.103
8	H	0.114
9	H	0.117
10	H	0.117
11	H	0.115
12	H	0.115
13	H	0.117
14	H	0.117

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.067	0.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.313	0.000	0.000
y	0.000	-36.621	0.000
z	0.000	0.000	-36.626

Traceless
	x	y	z
x	-9.689	0.000	0.000
y	0.000	4.849	0.000
z	0.000	0.000	4.840

Polar
3z²-r²	9.681
x²-y²	-9.692
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.883	0.000	0.000
y	0.000	13.770	0.000
z	0.000	0.000	13.756

<r²> (average value of r²) Å²

<r²>	185.399
(<r²>)^1/2	13.616

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-270.850905
Energy at 298.15K
HF Energy	-270.850905
Nuclear repulsion energy	258.581792

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3068	0.00
2	A'	3199	3060	48.22
3	A'	3197	3058	39.03
4	A'	3185	3047	10.39
5	A'	3165	3028	7.49
6	A'	3160	3022	1.85
7	A'	3159	3021	8.28
8	A'	1668	1596	9.29
9	A'	1653	1581	1.86
10	A'	1558	1490	10.34
11	A'	1490	1426	4.05
12	A'	1484	1420	7.49
13	A'	1418	1356	0.10
14	A'	1316	1259	0.13
15	A'	1303	1247	0.90
16	A'	1258	1203	1.33
17	A'	1198	1146	2.38
18	A'	981	938	5.51
19	A'	971	929	2.96
20	A'	918	878	0.84
21	A'	905	865	1.15
22	A'	852	815	0.21
23	A'	446	427	0.24
24	A'	420	401	0.30
25	A'	148i	142i	22.77
26	A"	1013	969	0.01
27	A"	1000	957	0.00
28	A"	991	948	0.60
29	A"	852	815	0.00
30	A"	774	740	0.20
31	A"	771	738	0.00
32	A"	654	626	82.53
33	A"	568	543	0.00
34	A"	512	490	45.98
35	A"	286	274	0.00
36	A"	141	135	0.00

Unscaled Zero Point Vibrational Energy (zpe) 24763.0 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 23685.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-311G**

A	B	C
0.12471	0.12469	0.06235

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.787	-1.392
C2	-0.814	-1.116
C3	1.644	-0.505
C4	-1.451	-0.205
C5	1.156	1.127
C6	-1.239	0.724
C7	0.000	1.363
H8	1.057	-2.439
H9	-1.314	-2.093
H10	2.713	-0.626
H11	-2.533	-0.155
H12	2.082	1.727
H13	-2.181	1.144
H14	-0.323	2.467

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.6245	1.2335	2.5325	2.5460	2.9284	2.8645	1.0818	2.2148	2.0727	3.5427	3.3771	3.9032	4.0147
C2	1.6245		2.5332	1.1113	2.9861	1.8880	2.6092	2.2919	1.0977	3.5610	1.9693	4.0588	2.6410	3.6164
C3	1.2335	2.5332		3.1092	1.7035	3.1333	2.4880	2.0213	3.3577	1.0757	4.1917	2.2745	4.1650	3.5634
C4	2.5325	1.1113	3.1092		2.9278	0.9527	2.1361	3.3586	1.8933	4.1848	1.0835	4.0268	1.5339	2.9002
C5	2.5460	2.9861	1.7035	2.9278		2.4286	1.1800	3.5678	4.0592	2.3448	3.9059	1.1032	3.3371	1.9953
C6	2.9284	1.8880	3.1333	0.9527	2.4286		1.3937	3.9080	2.8181	4.1755	1.5645	3.4690	1.0318	1.9690
C7	2.8645	2.6092	2.4880	2.1361	1.1800	1.3937		3.9460	3.6976	3.3638	2.9529	2.1139	2.1918	1.1502
H8	1.0818	2.2919	2.0213	3.3586	3.5678	3.9080	3.9460		2.3963	2.4551	4.2553	4.2904	4.8293	5.0961
H9	2.2148	1.0977	3.3577	1.8933	4.0592	2.8181	3.6976	2.3963		4.2859	2.2901	5.1119	3.3514	4.6667
H10	2.0727	3.5610	1.0757	4.1848	2.3448	4.1755	3.3638	2.4551	4.2859		5.2670	2.4363	5.2039	4.3336
H11	3.5427	1.9693	4.1917	1.0835	3.9059	1.5645	2.9529	4.2553	2.2901	5.2670		4.9843	1.3456	3.4290
H12	3.3771	4.0588	2.2745	4.0268	1.1032	3.4690	2.1139	4.2904	5.1119	2.4363	4.9843		4.3028	2.5161
H13	3.9032	2.6410	4.1650	1.5339	3.3371	1.0318	2.1918	4.8293	3.3514	5.2039	1.3456	4.3028		2.2809
H14	4.0147	3.6164	3.5634	2.9002	1.9953	1.9690	1.1502	5.0961	4.6667	4.3336	3.4290	2.5161	2.2809

picture of cycloheptatrienyl radical state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	23.730	C1	C2	H9	107.316
C1	C7	C6	78.644	C1	C7	H14	179.643
C2	C1	C7	64.296	C2	C1	H8	114.246
C2	C3	C4	19.496	C2	C3	H10	159.555
C3	C2	H9	131.046	C3	C4	C5	32.604
C3	C4	H11	177.130	C4	C3	H10	179.051
C4	C5	C6	17.502	C4	C5	H12	174.145
C5	C4	H11	150.266	C5	C6	C7	17.725
C5	C6	H13	146.394	C6	C5	H12	156.643
C6	C7	H14	101.000	C7	C1	H8	178.542
C7	C6	H13	128.669

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.065
2	C	-0.163
3	C	-0.163
4	C	-0.084
5	C	-0.084
6	C	-0.126
7	C	-0.126
8	H	0.117
9	H	0.114
10	H	0.114
11	H	0.117
12	H	0.117
13	H	0.116
14	H	0.116

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.000	0.069	0.000	0.069
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.624	-0.001	0.000
y	-0.001	-36.622	0.000
z	0.000	0.000	-46.312

Traceless
	x	y	z
x	4.843	-0.001	0.000
y	-0.001	4.846	0.000
z	0.000	0.000	-9.689

Polar
3z²-r²	-19.379
x²-y²	-0.002
xy	-0.001
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.768	-0.000	0.000
y	-0.000	13.755	0.000
z	0.000	0.000	4.883

<r²> (average value of r²) Å²

<r²>	185.401
(<r²>)^1/2	13.616

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

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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