CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-275.007982
Energy at 298.15K	-275.024459
HF Energy	-275.007982
Nuclear repulsion energy	325.200478

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2985	2962	8.54
2	A	2977	2954	29.03
3	A	2970	2947	90.38
4	A	2953	2930	25.40
5	A	2943	2920	3.56
6	A	2940	2917	5.99
7	A	2933	2910	16.58
8	A	1485	1474	0.08
9	A	1469	1458	1.96
10	A	1462	1451	0.00
11	A	1459	1448	0.43
12	A	1367	1356	2.04
13	A	1359	1349	5.53
14	A	1344	1334	4.09
15	A	1284	1275	0.14
16	A	1278	1268	1.32
17	A	1203	1194	0.95
18	A	1189	1180	0.07
19	A	1082	1074	0.02
20	A	1028	1020	0.17
21	A	982	974	0.02
22	A	932	925	1.48
23	A	832	825	0.76
24	A	800	794	0.72
25	A	710	704	0.02
26	A	508	504	0.24
27	A	383	380	0.00
28	A	303	300	0.00
29	A	169	167	0.01
30	B	2995	2972	149.22
31	B	2982	2960	104.02
32	B	2976	2953	74.20
33	B	2966	2944	10.59
34	B	2944	2922	31.37
35	B	2939	2916	23.96
36	B	2933	2910	20.88
37	B	1478	1467	8.79
38	B	1464	1453	3.17
39	B	1458	1446	0.53
40	B	1366	1356	10.27
41	B	1350	1340	0.21
42	B	1346	1335	1.87
43	B	1324	1314	0.19
44	B	1280	1270	1.64
45	B	1198	1189	0.71
46	B	1175	1166	1.31
47	B	1097	1088	0.07
48	B	1007	1000	0.59
49	B	977	970	0.20
50	B	937	930	1.91
51	B	844	838	0.43
52	B	788	782	1.75
53	B	719	714	1.09
54	B	476	472	0.30
55	B	325	323	0.06
56	B	269	267	0.06
57	B	101	101	0.02

Unscaled Zero Point Vibrational Energy (zpe) 42520.7 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 42193.3 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 BLYP/6-31G**

A	B	C
0.10161	0.09319	0.05561

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.790
C2	0.706	1.124	0.980
C3	-0.706	-1.124	0.980
C4	0.000	1.595	-0.319
C5	0.000	-1.595	-0.319
C6	0.307	0.710	-1.555
C7	-0.307	-0.710	-1.555
H8	-0.753	0.455	2.459
H9	0.753	-0.455	2.459
H10	1.726	0.796	0.709
H11	-1.726	-0.796	0.709
H12	0.845	1.987	1.654
H13	-0.845	-1.987	1.654
H14	0.339	2.621	-0.548
H15	-0.339	-2.621	-0.548
H16	-1.093	1.668	-0.162
H17	1.093	-1.668	-0.162
H18	1.406	0.628	-1.652
H19	-1.406	-0.628	-1.652
H20	-0.038	1.233	-2.466
H21	0.038	-1.233	-2.466

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		1.5550	1.5550	2.6449	2.6449	3.4331	3.4331	1.1049	1.1049	2.1870	2.1870	2.1637	2.1637	3.5287	3.5287	2.7903	2.7903	3.7709	3.7709	4.4308	4.4308
C2	1.5550		2.6542	1.5519	3.0952	2.5989	3.2882	2.1821	2.1641	1.1055	3.1103	1.1043	3.5410	2.1702	4.1776	2.1985	3.0410	2.7680	3.8021	3.5264	4.2273
C3	1.5550	2.6542		3.0952	1.5519	3.2882	2.5989	2.1641	2.1821	3.1103	1.1055	3.5410	1.1043	4.1776	2.1702	3.0410	2.1985	3.8021	2.7680	4.2273	3.5264
C4	2.6449	1.5519	3.0952		3.1908	1.5504	2.6335	3.0958	3.5341	2.1623	3.1233	2.1824	4.1766	1.1045	4.2366	1.1063	3.4451	2.1654	2.9490	2.1770	3.5504
C5	2.6449	3.0952	1.5519	3.1908		2.6335	1.5504	3.5341	3.0958	3.1233	2.1623	4.1766	2.1824	4.2366	1.1045	3.4451	1.1063	2.9490	2.1654	3.5504	2.1770
C6	3.4331	2.5989	3.2882	1.5504	2.6335		1.5470	4.1587	4.2029	2.6730	3.3946	3.4954	4.3473	2.1607	3.5399	2.1946	2.8660	1.1069	2.1759	1.1053	2.1624
C7	3.4331	3.2882	2.5989	2.6335	1.5504	1.5470		4.2029	4.1587	3.3946	2.6730	4.3473	3.4954	3.5399	2.1607	2.8660	2.1946	2.1759	1.1069	2.1624	1.1053
H8	1.1049	2.1821	2.1641	3.0958	3.5341	4.1587	4.2029		1.7595	3.0535	2.3614	2.3552	2.5733	3.8629	4.3215	2.9073	3.8445	4.6463	4.3009	5.0362	5.2653
H9	1.1049	2.1641	2.1821	3.5341	3.0958	4.2029	4.1587	1.7595		2.3614	3.0535	2.5733	2.3552	4.3215	3.8629	3.8445	2.9073	4.3009	4.6463	5.2653	5.0362
H10	2.1870	1.1055	3.1103	2.1623	3.1233	2.6730	3.3946	3.0535	2.3614		3.8017	1.7575	3.9054	2.6141	4.1861	3.0762	2.6890	2.3880	4.1728	3.6577	4.1281
H11	2.1870	3.1103	1.1055	3.1233	2.1623	3.3946	2.6730	2.3614	3.0535	3.8017		3.9054	1.7575	4.1861	2.6141	2.6890	3.0762	4.1728	2.3880	4.1281	3.6577
H12	2.1637	1.1043	3.5410	2.1824	4.1766	3.4954	4.3473	2.3552	2.5733	1.7575	3.9054		4.3188	2.3465	5.2431	2.6747	4.0889	3.6182	4.7790	4.2804	5.2907
H13	2.1637	3.5410	1.1043	4.1766	2.1824	4.3473	3.4954	2.5733	2.3552	3.9054	1.7575	4.3188		5.2431	2.3465	4.0889	2.6747	4.7790	3.6182	5.2907	4.2804
H14	3.5287	2.1702	4.1776	1.1045	4.2366	2.1607	3.5399	3.8629	4.3215	2.6141	4.1861	2.3465	5.2431		5.2866	1.7630	4.3722	2.5162	3.8504	2.3979	4.3155
H15	3.5287	4.1776	2.1702	4.2366	1.1045	3.5399	2.1607	4.3215	3.8629	4.1861	2.6141	5.2431	2.3465	5.2866		4.3722	1.7630	3.8504	2.5162	4.3155	2.3979
H16	2.7903	2.1985	3.0410	1.1063	3.4451	2.1946	2.8660	2.9073	3.8445	3.0762	2.6890	2.6747	4.0889	1.7630	4.3722		3.9881	3.0897	2.7552	2.5709	3.8730
H17	2.7903	3.0410	2.1985	3.4451	1.1063	2.8660	2.1946	3.8445	2.9073	2.6890	3.0762	4.0889	2.6747	4.3722	1.7630	3.9881		2.7552	3.0897	3.8730	2.5709
H18	3.7709	2.7680	3.8021	2.1654	2.9490	1.1069	2.1759	4.6463	4.3009	2.3880	4.1728	3.6182	4.7790	2.5162	3.8504	3.0897	2.7552		3.0803	1.7646	2.4488
H19	3.7709	3.8021	2.7680	2.9490	2.1654	2.1759	1.1069	4.3009	4.6463	4.1728	2.3880	4.7790	3.6182	3.8504	2.5162	2.7552	3.0897	3.0803		2.4488	1.7646
H20	4.4308	3.5264	4.2273	2.1770	3.5504	1.1053	2.1624	5.0362	5.2653	3.6577	4.1281	4.2804	5.2907	2.3979	4.3155	2.5709	3.8730	1.7646	2.4488		2.4665
H21	4.4308	4.2273	3.5264	3.5504	2.1770	2.1624	1.1053	5.2653	5.0362	4.1281	3.6577	5.2907	4.2804	4.3155	2.3979	3.8730	2.5709	2.4488	1.7646	2.4665

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.707	C1	C2	H10	109.416
C1	C2	H12	107.699	C1	C3	C5	116.707
C1	C3	H11	109.416	C1	C3	H13	107.699
C2	C1	C3	117.180	C2	C1	H8	109.066
C2	C1	H9	107.697	C2	C4	C6	113.800
C2	C4	H14	108.389	C2	C4	H16	110.476
C3	C1	H8	107.697	C3	C1	H9	109.066
C3	C5	C7	113.800	C3	C5	H15	108.389
C3	C5	H17	110.476	C4	C2	H10	107.733
C4	C2	H12	109.339	C4	C6	C7	116.472
C4	C6	H18	107.983	C4	C6	H20	108.965
C5	C3	H11	107.733	C5	C3	H13	109.339
C5	C7	C6	116.472	C5	C7	H19	107.983
C5	C7	H21	108.965	C6	C4	H14	107.759
C6	C4	H16	110.271	C6	C7	H19	109.017
C6	C7	H21	108.083	C7	C5	H15	107.759
C7	C5	H17	110.271	C7	C6	H18	109.017
C7	C6	H20	108.083	H8	C1	H9	105.537
H10	C2	H12	105.373	H11	C3	H13	105.373
H14	C4	H16	105.774	H15	C5	H17	105.774
H18	C6	H20	105.813	H19	C7	H21	105.813

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.148
2	C	-0.145
3	C	-0.145
4	C	-0.142
5	C	-0.142
6	C	-0.142
7	C	-0.142
8	H	0.074
9	H	0.074
10	H	0.075
11	H	0.075
12	H	0.070
13	H	0.070
14	H	0.070
15	H	0.070
16	H	0.072
17	H	0.072
18	H	0.072
19	H	0.072
20	H	0.069
21	H	0.069

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	0.001	0.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.473	-0.101	0.000
y	-0.101	-46.564	0.000
z	0.000	0.000	-46.860

Traceless
	x	y	z
x	0.239	-0.101	0.000
y	-0.101	0.103	0.000
z	0.000	0.000	-0.342

Polar
3z²-r²	-0.683
x²-y²	0.091
xy	-0.101
xz	0.000
yz	0.000

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

	x	y	z
x	9.916	0.395	0.000
y	0.395	11.417	0.000
z	0.000	0.000	11.739

<r²> (average value of r²) Å²

<r²>	233.607
(<r²>)^1/2	15.284

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: BLYP/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
	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: BLYP/6-31G**

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)