CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/cc-pVDZ

	hartrees
Energy at 0K	-310.196330
Energy at 298.15K
HF Energy	-309.063632
Nuclear repulsion energy	334.235369

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 CCSD=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3121	76.77
2	A	3113	3113	57.80
3	A	3109	3109	5.72
4	A	3103	3103	66.56
5	A	3097	3097	23.32
6	A	3093	3093	35.36
7	A	3064	3064	16.62
8	A	3058	3058	31.89
9	A	3057	3057	36.43
10	A	3042	3042	21.47
11	A	3034	3034	37.69
12	A	3013	3013	69.61
13	A	1517	1517	4.08
14	A	1505	1505	1.39
15	A	1495	1495	4.37
16	A	1490	1490	4.59
17	A	1484	1484	4.28
18	A	1472	1472	1.90
19	A	1435	1435	7.15
20	A	1419	1419	13.26
21	A	1417	1417	4.11
22	A	1407	1407	5.98
23	A	1395	1395	1.26
24	A	1367	1367	0.43
25	A	1336	1336	3.83
26	A	1322	1322	19.83
27	A	1297	1297	2.66
28	A	1280	1280	28.40
29	A	1253	1253	2.70
30	A	1217	1217	16.90
31	A	1205	1205	73.40
32	A	1150	1150	7.46
33	A	1142	1142	5.74
34	A	1068	1068	7.74
35	A	1047	1047	12.69
36	A	1039	1039	4.24
37	A	1000	1000	7.45
38	A	920	920	3.86
39	A	913	913	0.21
40	A	877	877	2.40
41	A	845	845	3.82
42	A	824	824	4.71
43	A	774	774	0.85
44	A	572	572	5.49
45	A	507	507	2.13
46	A	421	421	1.61
47	A	362	362	0.56
48	A	325	325	0.06
49	A	270	270	2.47
50	A	196	196	2.42
51	A	152	152	2.02

Unscaled Zero Point Vibrational Energy (zpe) 38809.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38809.2 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 CCSD=FULL/cc-pVDZ

A	B	C
0.11081	0.10013	0.06055

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

Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.764	-1.196	-0.510
C2	-1.694	-0.242	-0.028
C3	-1.080	1.099	0.414
C4	0.165	1.515	-0.391
C5	1.460	0.861	0.128
C6	1.564	-0.656	-0.092
C7	0.335	-1.453	0.353
H8	-2.380	-0.074	-0.877
H9	-2.296	-0.668	0.804
H10	-1.871	1.868	0.324
H11	-0.811	1.067	1.487
H12	0.021	1.281	-1.463
H13	0.284	2.612	-0.318
H14	2.331	1.346	-0.350
H15	1.543	1.078	1.213
H16	1.708	-0.867	-1.168
H17	2.458	-1.042	0.435
H18	0.075	-1.241	1.410
H19	0.550	-2.535	0.280

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4167	2.4940	2.8679	3.0956	2.4262	1.4215	2.0005	2.0861	3.3621	3.0184	2.7667	3.9535	4.0083	3.6687	2.5792	3.3611	2.0967	2.0360
C2	1.4167		1.5401	2.5843	3.3453	3.2853	2.3942	1.1036	1.1113	2.1464	2.1884	2.7058	3.4847	4.3396	3.7096	3.6427	4.2537	2.4894	3.2230
C3	2.4940	1.5401		1.5401	2.5672	3.2139	2.9195	2.1748	2.1800	1.1059	1.1068	2.1835	2.1641	3.5045	2.7420	3.7612	4.1355	2.7934	3.9850
C4	2.8679	2.5843	1.5401		1.5405	2.5998	3.0649	3.0393	3.5000	2.1862	2.1634	1.1067	1.1055	2.1727	2.1584	2.9430	3.5322	3.2933	4.1228
C5	3.0956	3.3453	2.5672	1.5405		1.5364	2.5829	4.0774	4.1107	3.4847	2.6544	2.1857	2.1558	1.1060	1.1089	2.1750	2.1706	2.8244	3.5185
C6	2.4262	3.2853	3.2139	2.5998	1.5364		1.5309	4.0628	3.9624	4.2823	3.3323	2.8300	3.5168	2.1596	2.1703	1.1063	1.1071	2.1945	2.1669
C7	1.4215	2.3942	2.9195	3.0649	2.5829	1.5309		3.2841	2.7825	3.9871	2.9922	3.2970	4.1204	3.5093	2.9336	2.1313	2.1633	1.1096	1.1046
H8	2.0005	1.1036	2.1748	3.0393	4.0774	4.0628	3.2841		1.7846	2.3389	3.0574	2.8182	3.8234	4.9482	4.5909	4.1743	5.1046	3.5521	3.9970
H9	2.0861	1.1113	2.1800	3.5000	4.1107	3.9624	2.7825	1.7846		2.6157	2.3833	3.7820	4.3207	5.1764	4.2366	4.4678	4.7821	2.5132	3.4434
H10	3.3621	2.1464	1.1059	2.1862	3.4847	4.2823	3.9871	2.3389	2.6157		1.7652	2.6675	2.3677	4.2870	3.6142	4.7450	5.2165	3.8246	5.0241
H11	3.0184	2.1884	1.1068	2.1634	2.6544	3.3323	2.9922	3.0574	2.3833	1.7652		3.0723	2.6157	3.6504	2.3698	4.1401	4.0298	2.4732	4.0350
H12	2.7667	2.7058	2.1835	1.1067	2.1857	2.8300	3.2970	2.8182	3.7820	2.6675	3.0723		1.7754	2.5648	3.0843	2.7471	3.8644	3.8228	4.2276
H13	3.9535	3.4847	2.1641	1.1055	2.1558	3.5168	4.1204	3.8234	4.3207	2.3677	2.6157	1.7754		2.4070	2.5056	3.8545	4.3178	4.2273	5.1877
H14	4.0083	4.3396	3.5045	2.1727	1.1060	2.1596	3.5093	4.9482	5.1764	4.2870	3.6504	2.5648	2.4070		1.7704	2.4411	2.5174	3.8573	4.3161
H15	3.6687	3.7096	2.7420	2.1584	1.1089	2.1703	2.9336	4.5909	4.2366	3.6142	2.3698	3.0843	2.5056	1.7704		3.0793	2.4366	2.7512	3.8609
H16	2.5792	3.6427	3.7612	2.9430	2.1750	1.1063	2.1313	4.1743	4.4678	4.7450	4.1401	2.7471	3.8545	2.4411	3.0793		1.7788	3.0751	2.4937
H17	3.3611	4.2537	4.1355	3.5322	2.1706	1.1071	2.1633	5.1046	4.7821	5.2165	4.0298	3.8644	4.3178	2.5174	2.4366	1.7788		2.5818	2.4268
H18	2.0967	2.4894	2.7934	3.2933	2.8244	2.1945	1.1096	3.5521	2.5132	3.8246	2.4732	3.8228	4.2273	3.8573	2.7512	3.0751	2.5818		1.7826
H19	2.0360	3.2230	3.9850	4.1228	3.5185	2.1669	1.1046	3.9970	3.4434	5.0241	4.0350	4.2276	5.1877	4.3161	3.8609	2.4937	2.4268	1.7826

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.952	O1	C2	H8	104.384
O1	C2	H9	110.640	O1	C7	C6	110.466
O1	C7	H18	111.268	O1	C7	H19	106.737
C2	O1	C7	115.033	C2	C3	C4	114.070
C2	C3	H10	107.283	C2	C3	H11	110.471
C3	C2	H8	109.588	C3	C2	H9	109.553
C3	C4	C5	112.889	C3	C4	H12	110.093
C3	C4	H13	108.661	C4	C3	H10	110.350
C4	C3	H11	108.527	C4	C5	C6	115.332
C4	C5	H14	109.264	C4	C5	H15	108.002
C5	C4	H12	110.234	C5	C4	H13	107.993
C5	C6	C7	114.718	C5	C6	H16	109.706
C5	C6	H17	109.316	C6	C5	H14	108.531
C6	C5	H15	109.191	C6	C7	H18	111.422
C6	C7	H19	109.545	C7	C6	H16	106.726
C7	C6	H17	109.118	H8	C2	H9	107.359
H10	C3	H11	105.827	H12	C4	H13	106.748
H14	C5	H15	106.134	H16	C6	H17	106.959
H18	C7	H19	107.228

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: CCSD=FULL/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 C6H12O (Oxepane)

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)