CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at TPSSh/6-31G**

	hartrees
Energy at 0K	-311.111105
Energy at 298.15K
HF Energy	-311.111105
Nuclear repulsion energy	334.347067

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 TPSSh/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3092	2964	92.36
2	A	3084	2957	70.93
3	A	3079	2952	7.93
4	A	3071	2944	72.83
5	A	3066	2939	36.62
6	A	3061	2935	43.99
7	A	3036	2911	17.35
8	A	3030	2905	32.29
9	A	3028	2903	44.82
10	A	3014	2890	24.96
11	A	3000	2876	46.71
12	A	2978	2855	84.48
13	A	1534	1471	3.49
14	A	1523	1460	1.93
15	A	1515	1452	2.32
16	A	1509	1446	3.82
17	A	1505	1442	2.85
18	A	1494	1432	1.33
19	A	1426	1367	7.22
20	A	1408	1349	17.57
21	A	1402	1345	0.36
22	A	1394	1336	2.70
23	A	1388	1331	1.78
24	A	1365	1308	0.17
25	A	1330	1275	2.58
26	A	1317	1263	7.84
27	A	1289	1236	2.22
28	A	1269	1217	18.24
29	A	1243	1191	1.97
30	A	1204	1154	4.03
31	A	1167	1119	77.73
32	A	1131	1084	48.74
33	A	1110	1064	4.23
34	A	1044	1001	2.61
35	A	1028	986	7.74
36	A	1009	967	13.72
37	A	987	946	11.47
38	A	902	865	0.52
39	A	900	863	3.40
40	A	854	819	2.21
41	A	828	793	4.19
42	A	810	777	5.36
43	A	756	725	1.04
44	A	556	533	5.67
45	A	489	469	2.01
46	A	403	387	1.45
47	A	346	332	0.67
48	A	310	297	0.12
49	A	264	253	2.35
50	A	185	178	2.18
51	A	138	133	2.43

Unscaled Zero Point Vibrational Energy (zpe) 38434.8 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 36847.4 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 TPSSh/6-31G**

A	B	C
0.11067	0.10010	0.06042

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.768	-1.206	-0.502
C2	-1.700	-0.236	-0.034
C3	-1.079	1.099	0.416
C4	0.164	1.518	-0.389
C5	1.459	0.863	0.127
C6	1.565	-0.652	-0.098
C7	0.344	-1.456	0.357
H8	-2.361	-0.070	-0.890
H9	-2.311	-0.655	0.783
H10	-1.861	1.865	0.338
H11	-0.809	1.052	1.479
H12	0.021	1.287	-1.452
H13	0.281	2.606	-0.314
H14	2.322	1.347	-0.346
H15	1.542	1.074	1.204
H16	1.699	-0.859	-1.167
H17	2.458	-1.034	0.415
H18	0.090	-1.246	1.408
H19	0.557	-2.528	0.279

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4233	2.4997	2.8814	3.1042	2.4314	1.4277	1.9949	2.0813	3.3658	3.0041	2.7824	3.9581	4.0114	3.6666	2.5793	3.3582	2.0937	2.0283
C2	1.4233		1.5390	2.5841	3.3482	3.2912	2.4121	1.0947	1.1026	2.1400	2.1778	2.7002	3.4753	4.3334	3.7091	3.6365	4.2569	2.5100	3.2315
C3	2.4997	1.5390		1.5396	2.5656	3.2127	2.9251	2.1710	2.1736	1.0975	1.0982	2.1759	2.1575	3.4949	2.7375	3.7498	4.1304	2.8013	3.9812
C4	2.8814	2.5841	1.5396		1.5401	2.5992	3.0716	3.0252	3.4956	2.1796	2.1575	1.0974	1.0967	2.1651	2.1520	2.9350	3.5241	3.2972	4.1199
C5	3.1042	3.3482	2.5656	1.5401		1.5356	2.5832	4.0620	4.1161	3.4744	2.6475	2.1778	2.1500	1.0972	1.0998	2.1680	2.1630	2.8212	3.5125
C6	2.4314	3.2912	3.2127	2.5992	1.5356		1.5307	4.0472	3.9741	4.2735	3.3214	2.8245	3.5090	2.1522	2.1625	1.0971	1.0987	2.1897	2.1628
C7	1.4277	2.4121	2.9251	3.0716	2.5832	1.5307		3.2861	2.8055	3.9866	2.9802	3.3022	4.1177	3.5019	2.9245	2.1254	2.1561	1.1009	1.0960
H8	1.9949	1.0947	2.1710	3.0252	4.0620	4.0472	3.2861		1.7728	2.3452	3.0464	2.7986	3.8042	4.9233	4.5748	4.1460	5.0850	3.5598	3.9909
H9	2.0813	1.1026	2.1736	3.4956	4.1161	3.9741	2.8055	1.7728		2.5979	2.3775	3.7684	4.3069	5.1715	4.2438	4.4636	4.7976	2.5501	3.4620
H10	3.3658	2.1400	1.0975	2.1796	3.4744	4.2735	3.9866	2.3452	2.5979		1.7520	2.6604	2.3581	4.2705	3.5996	4.7289	5.2022	3.8247	5.0151
H11	3.0041	2.1778	1.0982	2.1575	2.6475	3.3214	2.9802	3.0464	2.3775	1.7520		3.0556	2.6111	3.6370	2.3678	4.1174	4.0201	2.4688	4.0160
H12	2.7824	2.7002	2.1759	1.0974	2.1778	2.8245	3.3022	2.7986	3.7684	2.6604	3.0556		1.7612	2.5539	3.0678	2.7397	3.8488	3.8208	4.2241
H13	3.9581	3.4753	2.1575	1.0967	2.1500	3.5090	4.1177	3.8042	4.3069	2.3581	2.6111	1.7612		2.3991	2.4983	3.8406	4.3038	4.2233	5.1760
H14	4.0114	4.3334	3.4949	2.1651	1.0972	2.1522	3.5019	4.9233	5.1715	4.2705	3.6370	2.5539	2.3991		1.7565	2.4349	2.5032	3.8445	4.3040
H15	3.6666	3.7091	2.7375	2.1520	1.0998	2.1625	2.9245	4.5748	4.2438	3.5996	2.3678	3.0678	2.4983	1.7565		3.0633	2.4299	2.7444	3.8476
H16	2.5793	3.6365	3.7498	2.9350	2.1680	1.0971	2.1254	4.1460	4.4636	4.7289	4.1174	2.7397	3.8406	2.4349	3.0633		1.7635	3.0610	2.4867
H17	3.3582	4.2569	4.1304	3.5241	2.1630	1.0987	2.1561	5.0850	4.7976	5.2022	4.0201	3.8488	4.3038	2.5032	2.4299	1.7635		2.5762	2.4219
H18	2.0937	2.5100	2.8013	3.2972	2.8212	2.1897	1.1009	3.5598	2.5501	3.8247	2.4688	3.8208	4.2233	3.8445	2.7444	3.0610	2.5762		1.7712
H19	2.0283	3.2315	3.9812	4.1199	3.5125	2.1628	1.0960	3.9909	3.4620	5.0151	4.0160	4.2241	5.1760	4.3040	3.8476	2.4867	2.4219	1.7712

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.039	O1	C2	H8	104.031
O1	C2	H9	110.324	O1	C7	C6	110.494
O1	C7	H18	111.138	O1	C7	H19	106.229
C2	O1	C7	115.570	C2	C3	C4	114.149
C2	C3	H10	107.332	C2	C3	H11	110.218
C3	C2	H8	109.887	C3	C2	H9	109.631
C3	C4	C5	112.831	C3	C4	H12	110.077
C3	C4	H13	108.676	C4	C3	H10	110.359
C4	C3	H11	108.599	C4	C5	C6	115.363
C4	C5	H14	109.209	C4	C5	H15	108.049
C5	C4	H12	110.196	C5	C4	H13	108.067
C5	C6	C7	114.796	C5	C6	H16	109.746
C5	C6	H17	109.267	C6	C5	H14	108.510
C6	C5	H15	109.162	C6	C7	H18	111.585
C6	C7	H19	109.744	C7	C6	H16	106.800
C7	C6	H17	109.064	H8	C2	H9	107.569
H10	C3	H11	105.865	H12	C4	H13	106.779
H14	C5	H15	106.162	H16	C6	H17	106.860
H18	C7	H19	107.457

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.491
2	C	0.032
3	C	-0.263
4	C	-0.218
5	C	-0.225
6	C	-0.221
7	C	0.013
8	H	0.123
9	H	0.100
10	H	0.119
11	H	0.115
12	H	0.126
13	H	0.113
14	H	0.114
15	H	0.108
16	H	0.128
17	H	0.107
18	H	0.099
19	H	0.121

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

	x	y	z	Total
	0.287	0.823	0.966	1.301
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.711	-0.396	-0.044
y	-0.396	10.044	-0.187
z	-0.044	-0.187	8.714

<r²> (average value of r²) Å²

<r²>	212.093
(<r²>)^1/2	14.563

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: TPSSh/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 C6H12O (Oxepane)

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

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)