CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-275.208609
Energy at 298.15K	-275.225321
HF Energy	-275.208609
Nuclear repulsion energy	327.701920

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 B3LYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	2971	5.93
2	A	3052	2961	43.23
3	A	3046	2956	79.17
4	A	3025	2936	23.08
5	A	3014	2925	3.78
6	A	3012	2923	10.76
7	A	3003	2914	15.49
8	A	1496	1452	0.54
9	A	1477	1433	5.92
10	A	1469	1425	0.19
11	A	1466	1423	0.55
12	A	1387	1346	0.48
13	A	1379	1338	1.17
14	A	1362	1321	0.63
15	A	1302	1263	0.01
16	A	1293	1255	1.89
17	A	1223	1186	0.87
18	A	1209	1173	0.03
19	A	1121	1088	0.05
20	A	1045	1014	0.18
21	A	1018	988	0.02
22	A	954	926	1.36
23	A	844	819	0.15
24	A	832	807	1.71
25	A	735	713	0.01
26	A	518	503	0.14
27	A	392	380	0.00
28	A	307	298	0.00
29	A	171	166	0.00
30	B	3068	2978	131.51
31	B	3058	2967	131.89
32	B	3052	2961	49.95
33	B	3041	2951	11.07
34	B	3018	2928	42.69
35	B	3009	2920	21.97
36	B	3004	2915	23.32
37	B	1486	1442	16.73
38	B	1472	1428	8.41
39	B	1463	1419	1.02
40	B	1382	1341	1.45
41	B	1371	1330	0.00
42	B	1366	1326	0.82
43	B	1342	1302	0.14
44	B	1297	1258	1.18
45	B	1219	1183	0.71
46	B	1196	1160	1.24
47	B	1137	1103	0.21
48	B	1024	994	0.34
49	B	1012	982	0.47
50	B	959	931	2.51
51	B	861	836	0.22
52	B	811	787	2.79
53	B	733	712	1.11
54	B	487	473	0.33
55	B	334	324	0.02
56	B	273	265	0.05
57	B	113	110	0.04

Unscaled Zero Point Vibrational Energy (zpe) 43398.0 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 42113.4 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 B3LYP/aug-cc-pVDZ

A	B	C
0.10367	0.09442	0.05667

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.779
C2	0.710	1.104	0.969
C3	-0.710	-1.104	0.969
C4	0.000	1.577	-0.313
C5	0.000	-1.577	-0.313
C6	0.302	0.706	-1.545
C7	-0.302	-0.706	-1.545
H8	-0.745	0.464	2.444
H9	0.745	-0.464	2.444
H10	1.720	0.763	0.691
H11	-1.720	-0.763	0.691
H12	0.865	1.964	1.639
H13	-0.865	-1.964	1.639
H14	0.332	2.602	-0.537
H15	-0.332	-2.602	-0.537
H16	-1.089	1.640	-0.149
H17	1.089	-1.640	-0.149
H18	1.398	0.628	-1.647
H19	-1.398	-0.628	-1.647
H20	-0.050	1.228	-2.447
H21	0.050	-1.228	-2.447

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
C1		1.5424	1.5424	2.6192	2.6192	3.4106	3.4106	1.1012	1.1012	2.1735	2.1735	2.1507	2.1507	3.4989	3.4989	2.7549	2.7549	3.7526	3.7526	4.4012	4.4012
C2	1.5424		2.6263	1.5402	3.0556	2.5779	3.2591	2.1686	2.1526	1.1016	3.0778	1.1004	3.5135	2.1577	4.1341	2.1850	2.9873	2.7467	3.7804	3.5027	4.1895
C3	1.5424	2.6263		3.0556	1.5402	3.2591	2.5779	2.1526	2.1686	3.0778	1.1016	3.5135	1.1004	4.1341	2.1577	2.9873	2.1850	3.7804	2.7467	4.1895	3.5027
C4	2.6192	1.5402	3.0556		3.1533	1.5385	2.6109	3.0647	3.5096	2.1515	3.0726	2.1694	4.1344	1.1005	4.1974	1.1027	3.3996	2.1526	2.9316	2.1634	3.5251
C5	2.6192	3.0556	1.5402	3.1533		2.6109	1.5385	3.5096	3.0647	3.0726	2.1515	4.1344	2.1694	4.1974	1.1005	3.3996	1.1027	2.9316	2.1526	3.5251	2.1634
C6	3.4106	2.5779	3.2591	1.5385	2.6109		1.5353	4.1306	4.1797	2.6479	3.3533	3.4688	4.3153	2.1472	3.5148	2.1807	2.8402	1.1032	2.1634	1.1012	2.1490
C7	3.4106	3.2591	2.5779	2.6109	1.5385	1.5353		4.1797	4.1306	3.3533	2.6479	4.3153	3.4688	3.5148	2.1472	2.8402	2.1807	2.1634	1.1032	2.1490	1.1012
H8	1.1012	2.1686	2.1526	3.0647	3.5096	4.1306	4.1797		1.7554	3.0396	2.3511	2.3434	2.5607	3.8232	4.2959	2.8675	3.8091	4.6209	4.2837	4.9991	5.2363
H9	1.1012	2.1526	2.1686	3.5096	3.0647	4.1797	4.1306	1.7554		2.3511	3.0396	2.5607	2.3434	4.2959	3.8232	3.8091	2.8675	4.2837	4.6209	5.2363	4.9991
H10	2.1735	1.1016	3.0778	2.1515	3.0726	2.6479	3.3533	3.0396	2.3511		3.7636	1.7528	3.8752	2.6110	4.1279	3.0600	2.6225	2.3637	4.1381	3.6333	4.0747
H11	2.1735	3.0778	1.1016	3.0726	2.1515	3.3533	2.6479	2.3511	3.0396	3.7636		3.8752	1.7528	4.1279	2.6110	2.6225	3.0600	4.1381	2.3637	4.0747	3.6333
H12	2.1507	1.1004	3.5135	2.1694	4.1344	3.4688	4.3153	2.3434	2.5607	1.7528	3.8752		4.2922	2.3293	5.1974	2.6676	4.0291	3.5865	4.7575	4.2514	5.2488
H13	2.1507	3.5135	1.1004	4.1344	2.1694	4.3153	3.4688	2.5607	2.3434	3.8752	1.7528	4.2922		5.1974	2.3293	4.0291	2.6676	4.7575	3.5865	5.2488	4.2514
H14	3.4989	2.1577	4.1341	1.1005	4.1974	2.1472	3.5148	3.8232	4.2959	2.6110	4.1279	2.3293	5.1974		5.2454	1.7588	4.3259	2.5027	3.8280	2.3834	4.2890
H15	3.4989	4.1341	2.1577	4.1974	1.1005	3.5148	2.1472	4.2959	3.8232	4.1279	2.6110	5.1974	2.3293	5.2454		4.3259	1.7588	3.8280	2.5027	4.2890	2.3834
H16	2.7549	2.1850	2.9873	1.1027	3.3996	2.1807	2.8402	2.8675	3.8091	3.0600	2.6225	2.6676	4.0291	1.7588	4.3259		3.9365	3.0743	2.7354	2.5556	3.8478
H17	2.7549	2.9873	2.1850	3.3996	1.1027	2.8402	2.1807	3.8091	2.8675	2.6225	3.0600	4.0291	2.6676	4.3259	1.7588	3.9365		2.7354	3.0743	3.8478	2.5556
H18	3.7526	2.7467	3.7804	2.1526	2.9316	1.1032	2.1634	4.6209	4.2837	2.3637	4.1381	3.5865	4.7575	2.5027	3.8280	3.0743	2.7354		3.0653	1.7604	2.4297
H19	3.7526	3.7804	2.7467	2.9316	2.1526	2.1634	1.1032	4.2837	4.6209	4.1381	2.3637	4.7575	3.5865	3.8280	2.5027	2.7354	3.0743	3.0653		2.4297	1.7604
H20	4.4012	3.5027	4.1895	2.1634	3.5251	1.1012	2.1490	4.9991	5.2363	3.6333	4.0747	4.2514	5.2488	2.3834	4.2890	2.5556	3.8478	1.7604	2.4297		2.4585
H21	4.4012	4.1895	3.5027	3.5251	2.1634	2.1490	1.1012	5.2363	4.9991	4.0747	3.6333	5.2488	4.2514	4.2890	2.3834	3.8478	2.5556	2.4297	1.7604	2.4585

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.348	C1	C2	H10	109.445
C1	C2	H12	107.760	C1	C3	C5	116.348
C1	C3	H11	109.445	C1	C3	H13	107.760
C2	C1	C3	116.719	C2	C1	H8	109.087
C2	C1	H9	107.860	C2	C4	C6	113.718
C2	C4	H14	108.447	C2	C4	H16	110.435
C3	C1	H8	107.860	C3	C1	H9	109.087
C3	C5	C7	113.718	C3	C5	H15	108.447
C3	C5	H17	110.435	C4	C2	H10	107.903
C4	C2	H12	109.354	C4	C6	C7	116.295
C4	C6	H18	108.010	C4	C6	H20	108.950
C5	C3	H11	107.903	C5	C3	H13	109.354
C5	C7	C6	116.295	C5	C7	H19	108.010
C5	C7	H21	108.950	C6	C4	H14	107.747
C6	C4	H16	110.210	C6	C7	H19	109.060
C6	C7	H21	108.065	C7	C5	H15	107.747
C7	C5	H17	110.210	C7	C6	H18	109.060
C7	C6	H20	108.065	H8	C1	H9	105.689
H10	C2	H12	105.503	H11	C3	H13	105.503
H14	C4	H16	105.933	H15	C5	H17	105.933
H18	C6	H20	105.987	H19	C7	H21	105.987

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.718
2	C	0.843
3	C	0.843
4	C	1.192
5	C	1.192
6	C	0.774
7	C	0.774
8	H	-0.392
9	H	-0.392
10	H	-0.484
11	H	-0.484
12	H	-0.474
13	H	-0.474
14	H	-0.500
15	H	-0.500
16	H	-0.459
17	H	-0.459
18	H	-0.421
19	H	-0.421
20	H	-0.440
21	H	-0.440

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	-0.012	0.012
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.340	-0.205	0.000
y	-0.205	-47.515	0.000
z	0.000	0.000	-48.013

Traceless
	x	y	z
x	0.424	-0.205	0.000
y	-0.205	0.162	0.000
z	0.000	0.000	-0.586

Polar
3z²-r²	-1.172
x²-y²	0.175
xy	-0.205
xz	0.000
yz	0.000

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

	x	y	z
x	11.337	0.483	0.000
y	0.483	12.954	0.000
z	0.000	0.000	13.380

<r²> (average value of r²) Å²

<r²>	230.751
(<r²>)^1/2	15.191

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: B3LYP/aug-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
	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 C7H14 (cycloheptane)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)