CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-275.111159
Energy at 298.15K	-275.127859
HF Energy	-275.111159
Nuclear repulsion energy	328.656135

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	2956	6.39
2	A	3072	2950	27.04
3	A	3064	2942	80.73
4	A	3040	2918	31.74
5	A	3030	2909	3.91
6	A	3026	2905	6.61
7	A	3021	2900	25.74
8	A	1509	1448	0.52
9	A	1492	1433	8.12
10	A	1484	1425	0.03
11	A	1481	1422	0.30
12	A	1399	1343	0.28
13	A	1392	1336	0.96
14	A	1372	1318	1.02
15	A	1313	1261	0.00
16	A	1304	1252	1.64
17	A	1232	1183	0.57
18	A	1218	1170	0.09
19	A	1131	1086	0.06
20	A	1052	1010	0.46
21	A	1028	987	0.01
22	A	960	921	1.75
23	A	851	817	0.16
24	A	840	806	2.24
25	A	742	713	0.02
26	A	516	496	0.19
27	A	394	378	0.00
28	A	307	295	0.00
29	A	172	166	0.00
30	B	3088	2965	125.29
31	B	3077	2954	98.28
32	B	3071	2948	63.11
33	B	3061	2939	11.62
34	B	3031	2910	46.67
35	B	3027	2906	35.89
36	B	3019	2899	29.20
37	B	1503	1443	23.12
38	B	1485	1426	10.20
39	B	1480	1421	0.65
40	B	1393	1337	1.12
41	B	1384	1329	0.08
42	B	1378	1323	1.09
43	B	1348	1294	0.14
44	B	1307	1255	1.21
45	B	1229	1180	0.67
46	B	1204	1155	1.20
47	B	1147	1101	0.33
48	B	1032	991	0.51
49	B	1021	980	0.62
50	B	964	926	2.69
51	B	868	834	0.36
52	B	818	785	3.57
53	B	735	705	1.55
54	B	487	468	0.26
55	B	333	320	0.03
56	B	273	262	0.08
57	B	114	109	0.02

Unscaled Zero Point Vibrational Energy (zpe) 43698.3 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 41954.7 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 B3PW91/6-31+G**

A	B	C
0.10425	0.09500	0.05701

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.773
C2	0.709	1.100	0.966
C3	-0.709	-1.100	0.966
C4	0.000	1.573	-0.312
C5	0.000	-1.573	-0.312
C6	0.301	0.704	-1.540
C7	-0.301	-0.704	-1.540
H8	-0.743	0.462	2.437
H9	0.743	-0.462	2.437
H10	1.715	0.758	0.686
H11	-1.715	-0.758	0.686
H12	0.868	1.956	1.634
H13	-0.868	-1.956	1.634
H14	0.330	2.595	-0.536
H15	-0.330	-2.595	-0.536
H16	-1.085	1.637	-0.148
H17	1.085	-1.637	-0.148
H18	1.394	0.626	-1.640
H19	-1.394	-0.626	-1.640
H20	-0.047	1.224	-2.442
H21	0.047	-1.224	-2.442

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		1.5375	1.5375	2.6114	2.6114	3.3998	3.3998	1.0982	1.0982	2.1673	2.1673	2.1449	2.1449	3.4892	3.4892	2.7473	2.7473	3.7400	3.7400	4.3893	4.3893
C2	1.5375		2.6176	1.5357	3.0464	2.5694	3.2485	2.1626	2.1463	1.0989	3.0669	1.0975	3.5038	2.1527	4.1221	2.1790	2.9793	2.7367	3.7678	3.4928	4.1781
C3	1.5375	2.6176		3.0464	1.5357	3.2485	2.5694	2.1463	2.1626	3.0669	1.0989	3.5038	1.0975	4.1221	2.1527	2.9793	2.1790	3.7678	2.7367	4.1781	3.4928
C4	2.6114	1.5357	3.0464		3.1454	1.5343	2.6038	3.0561	3.4998	2.1444	3.0608	2.1651	4.1224	1.0976	4.1871	1.0997	3.3924	2.1462	2.9228	2.1589	3.5161
C5	2.6114	3.0464	1.5357	3.1454		2.6038	1.5343	3.4998	3.0561	3.0608	2.1444	4.1224	2.1651	4.1871	1.0976	3.3924	1.0997	2.9228	2.1462	3.5161	2.1589
C6	3.3998	2.5694	3.2485	1.5343	2.6038		1.5308	4.1184	4.1674	2.6366	3.3397	3.4588	4.3030	2.1418	3.5056	2.1754	2.8338	1.1002	2.1571	1.0984	2.1438
C7	3.3998	3.2485	2.5694	2.6038	1.5343	1.5308		4.1674	4.1184	3.3397	2.6366	4.3030	3.4588	3.5056	2.1418	2.8338	2.1754	2.1571	1.1002	2.1438	1.0984
H8	1.0982	2.1626	2.1463	3.0561	3.4998	4.1184	4.1674		1.7494	3.0319	2.3457	2.3391	2.5515	3.8127	4.2845	2.8599	3.7988	4.6064	4.2703	4.9868	5.2222
H9	1.0982	2.1463	2.1626	3.4998	3.0561	4.1674	4.1184	1.7494		2.3457	3.0319	2.5515	2.3391	4.2845	3.8127	3.7988	2.8599	4.2703	4.6064	5.2222	4.9868
H10	2.1673	1.0989	3.0669	2.1444	3.0608	2.6366	3.3397	3.0319	2.3457		3.7497	1.7468	3.8653	2.6047	4.1132	3.0509	2.6131	2.3518	4.1221	3.6194	4.0613
H11	2.1673	3.0669	1.0989	3.0608	2.1444	3.3397	2.6366	2.3457	3.0319	3.7497		3.8653	1.7468	4.1132	2.6047	2.6131	3.0509	4.1221	2.3518	4.0613	3.6194
H12	2.1449	1.0975	3.5038	2.1651	4.1224	3.4588	4.3030	2.3391	2.5515	1.7468	3.8653		4.2807	2.3252	5.1828	2.6636	4.0169	3.5735	4.7445	4.2410	5.2350
H13	2.1449	3.5038	1.0975	4.1224	2.1651	4.3030	3.4588	2.5515	2.3391	3.8653	1.7468	4.2807		5.1828	2.3252	4.0169	2.6636	4.7445	3.5735	5.2350	4.2410
H14	3.4892	2.1527	4.1221	1.0976	4.1871	2.1418	3.5056	3.8127	4.2845	2.6047	4.1132	2.3252	5.1828		5.2325	1.7527	4.3169	2.4965	3.8169	2.3779	4.2783
H15	3.4892	4.1221	2.1527	4.1871	1.0976	3.5056	2.1418	4.2845	3.8127	4.1132	2.6047	5.1828	2.3252	5.2325		4.3169	1.7527	3.8169	2.4965	4.2783	2.3779
H16	2.7473	2.1790	2.9793	1.0997	3.3924	2.1754	2.8338	2.8599	3.7988	3.0509	2.6131	2.6636	4.0169	1.7527	4.3169		3.9286	3.0660	2.7284	2.5519	3.8383
H17	2.7473	2.9793	2.1790	3.3924	1.0997	2.8338	2.1754	3.7988	2.8599	2.6131	3.0509	4.0169	2.6636	4.3169	1.7527	3.9286		2.7284	3.0660	3.8383	2.5519
H18	3.7400	2.7367	3.7678	2.1462	2.9228	1.1002	2.1571	4.6064	4.2703	2.3518	4.1221	3.5735	4.7445	2.4965	3.8169	3.0660	2.7284		3.0566	1.7540	2.4252
H19	3.7400	3.7678	2.7367	2.9228	2.1462	2.1571	1.1002	4.2703	4.6064	4.1221	2.3518	4.7445	3.5735	3.8169	2.4965	2.7284	3.0660	3.0566		2.4252	1.7540
H20	4.3893	3.4928	4.1781	2.1589	3.5161	1.0984	2.1438	4.9868	5.2222	3.6194	4.0613	4.2410	5.2350	2.3779	4.2783	2.5519	3.8383	1.7540	2.4252		2.4505
H21	4.3893	4.1781	3.4928	3.5161	2.1589	2.1438	1.0984	5.2222	4.9868	4.0613	3.6194	5.2350	4.2410	4.2783	2.3779	3.8383	2.5519	2.4252	1.7540	2.4505

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.364	C1	C2	H10	109.460
C1	C2	H12	107.806	C1	C3	C5	116.364
C1	C3	H11	109.460	C1	C3	H13	107.806
C2	C1	C3	116.694	C2	C1	H8	109.128
C2	C1	H9	107.876	C2	C4	C6	113.637
C2	C4	H14	108.522	C2	C4	H16	110.458
C3	C1	H8	107.876	C3	C1	H9	109.128
C3	C5	C7	113.637	C3	C5	H15	108.522
C3	C5	H17	110.458	C4	C2	H10	107.809
C4	C2	H12	109.493	C4	C6	C7	116.316
C4	C6	H18	107.976	C4	C6	H20	109.054
C5	C3	H11	107.809	C5	C3	H13	109.493
C5	C7	C6	116.316	C5	C7	H19	107.976
C5	C7	H21	109.054	C6	C4	H14	107.785
C6	C4	H16	110.271	C6	C7	H19	109.043
C6	C7	H21	108.121	C7	C5	H15	107.785
C7	C5	H17	110.271	C7	C6	H18	109.043
C7	C6	H20	108.121	H8	C1	H9	105.588
H10	C2	H12	105.365	H11	C3	H13	105.365
H14	C4	H16	105.815	H15	C5	H17	105.815
H18	C6	H20	105.839	H19	C7	H21	105.839

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.458
2	C	-0.249
3	C	-0.249
4	C	-0.206
5	C	-0.206
6	C	-0.354
7	C	-0.354
8	H	0.153
9	H	0.153
10	H	0.146
11	H	0.146
12	H	0.148
13	H	0.148
14	H	0.147
15	H	0.147
16	H	0.149
17	H	0.149
18	H	0.148
19	H	0.148
20	H	0.147
21	H	0.147

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	-0.002	0.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.660	-0.142	0.000
y	-0.142	-46.680	0.000
z	0.000	0.000	-47.135

Traceless
	x	y	z
x	0.248	-0.142	0.000
y	-0.142	0.217	0.000
z	0.000	0.000	-0.465

Polar
3z²-r²	-0.929
x²-y²	0.021
xy	-0.142
xz	0.000
yz	0.000

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

	x	y	z
x	10.611	0.425	0.000
y	0.425	12.010	0.000
z	0.000	0.000	12.396

<r²> (average value of r²) Å²

<r²>	229.071
(<r²>)^1/2	15.135

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: B3PW91/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	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: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)