CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-234.223666
Energy at 298.15K	-234.237526
Nuclear repulsion energy	248.663944

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	2946	135.17
2	A	3224	2929	55.75
3	A	3218	2924	38.64
4	A	3216	2921	79.53
5	A	3212	2918	6.51
6	A	3197	2904	7.31
7	A	3183	2892	100.07
8	A	3177	2887	106.40
9	A	3172	2882	7.44
10	A	3160	2871	13.12
11	A	3157	2868	22.76
12	A	3143	2856	33.82
13	A	1637	1487	1.61
14	A	1623	1474	4.42
15	A	1615	1467	6.13
16	A	1609	1462	0.55
17	A	1602	1455	1.49
18	A	1598	1452	1.58
19	A	1538	1397	3.08
20	A	1520	1381	0.24
21	A	1459	1326	4.63
22	A	1416	1286	0.57
23	A	1410	1281	1.46
24	A	1396	1268	0.44
25	A	1374	1248	0.02
26	A	1365	1240	0.03
27	A	1343	1220	0.07
28	A	1297	1179	0.70
29	A	1286	1168	0.05
30	A	1226	1114	0.58
31	A	1148	1043	0.08
32	A	1102	1001	0.15
33	A	1073	975	0.36
34	A	1055	958	1.58
35	A	1016	923	0.24
36	A	995	904	2.03
37	A	987	896	1.21
38	A	928	843	0.43
39	A	870	790	0.32
40	A	821	746	0.15
41	A	807	733	1.22
42	A	727	660	1.88
43	A	446	405	0.05
44	A	386	351	0.05
45	A	262	238	0.04
46	A	226	205	0.02
47	A	140	127	0.01
48	A	116	105	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38857.6 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 35302.1 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 HF/6-311G**

A	B	C
0.24366	0.07686	0.06812

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

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.424	0.264	-0.039
H2	2.757	0.104	0.983
H3	3.242	-0.008	-0.700
H4	2.240	1.328	-0.163
C5	1.174	-0.561	-0.342
H6	1.406	-1.618	-0.223
H7	0.894	-0.426	-1.386
C8	-1.840	0.312	-0.506
H9	-2.866	0.601	-0.306
H10	-1.699	0.284	-1.581
C11	-0.732	1.115	0.213
H12	-1.102	1.620	1.099
H13	-0.180	1.835	-0.383
C14	-0.013	-0.219	0.555
H15	0.289	-0.316	1.594
C16	-1.321	-0.967	0.190
H17	-1.219	-1.857	-0.423
H18	-1.907	-1.221	1.068

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0871	1.0862	1.0863	1.5283	2.1477	2.1526	4.2897	5.3071	4.4015	3.2781	3.9453	3.0608	2.5547	2.7497	3.9492	4.2329	4.7104
H2	1.0871		1.7553	1.7547	2.1691	2.4989	3.0607	4.8366	5.7899	5.1438	3.7131	4.1475	3.6730	2.8218	2.5766	4.2905	4.6506	4.8491
H3	1.0862	1.7553		1.7536	2.1702	2.4877	2.4817	5.0955	6.1503	5.0267	4.2289	4.9755	3.8999	3.4950	3.7516	4.7470	4.8365	5.5772
H4	1.0863	1.7547	1.7536		2.1763	3.0621	2.5272	4.2189	5.1596	4.3146	3.0034	3.5849	2.4831	2.8261	3.0980	4.2517	4.7092	5.0212
C5	1.5283	2.1691	2.1702	2.1763		1.0888	1.0893	3.1420	4.2034	3.2401	2.5978	3.4658	2.7526	1.5268	2.1426	2.5835	2.7224	3.4518
H6	2.1477	2.4989	2.4877	3.0621	1.0888		1.7422	3.7871	4.8143	3.8857	3.4972	4.3034	3.8035	2.1395	2.4984	2.8343	2.6432	3.5775
H7	2.1526	3.0607	2.4817	2.5272	1.0893	1.7422		2.9655	4.0442	2.6949	2.7526	3.7879	2.6976	2.1527	3.0428	2.7720	2.7273	3.8075
C8	4.2897	4.8366	5.0955	4.2189	3.1420	3.7871	2.9655		1.0841	1.0846	1.5460	2.1980	2.2561	2.1779	3.0557	1.5458	2.2581	2.1982
H9	5.3071	5.7899	6.1503	5.1596	4.2034	4.8143	4.0442	1.0841		1.7572	2.2556	2.4746	2.9565	3.0901	3.7953	2.2560	2.9612	2.4753
H10	4.4015	5.1438	5.0267	4.3146	3.2401	3.8857	2.6949	1.0846	1.7572		2.2010	3.0537	2.4797	2.7665	3.7935	2.2007	2.4810	3.0534
C11	3.2781	3.7131	4.2289	3.0034	2.5978	3.4972	2.7526	1.5460	2.2556	2.2010		1.0851	1.0850	1.5532	2.2359	2.1643	3.0785	2.7516
H12	3.9453	4.1475	4.9755	3.5849	3.4658	4.3034	3.7879	2.1980	2.4746	3.0537	1.0851		1.7586	2.2047	2.4347	2.7504	3.7971	2.9528
H13	3.0608	3.6730	3.8999	2.4831	2.7526	3.8035	2.6976	2.2561	2.9565	2.4797	1.0850	1.7586		2.2640	2.9592	3.0795	3.8360	3.7984
C14	2.5547	2.8218	3.4950	2.8261	1.5268	2.1395	2.1527	2.1779	3.0901	2.7665	1.5532	2.2047	2.2640		1.0866	1.5504	2.2567	2.2031
H15	2.7497	2.5766	3.7516	3.0980	2.1426	2.4984	3.0428	3.0557	3.7953	3.7935	2.2359	2.4347	2.9592	1.0866		2.2333	2.9519	2.4328
C16	3.9492	4.2905	4.7470	4.2517	2.5835	2.8343	2.7720	1.5458	2.2560	2.2007	2.1643	2.7504	3.0795	1.5504	2.2333		1.0856	1.0851
H17	4.2329	4.6506	4.8365	4.7092	2.7224	2.6432	2.7273	2.2581	2.9612	2.4810	3.0785	3.7971	3.8360	2.2567	2.9519	1.0856		1.7604
H18	4.7104	4.8491	5.5772	5.0212	3.4518	3.5775	3.8075	2.1982	2.4753	3.0534	2.7516	2.9528	3.7984	2.2031	2.4328	1.0851	1.7604

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.144	C1	C5	H7	109.506
C1	C5	C14	113.487	H2	C1	H3	107.742
H2	C1	H4	107.680	H2	C1	C5	110.943
H3	C1	H4	107.644	H3	C1	C5	111.084
H4	C1	C5	111.572	C5	C14	C11	115.007
C5	C14	H15	108.970	C5	C14	C16	114.185
H6	C5	H7	106.233	H6	C5	C14	108.605
H7	C5	C14	109.605	C8	C11	H12	112.126
C8	C11	H13	116.997	C8	C11	C14	89.295
C8	C16	C14	89.402	C8	C16	H17	117.136
C8	C16	H18	112.153	H9	C8	H10	108.239
H9	C8	C11	117.013	H9	C8	C16	117.052
H10	C8	C11	112.396	H10	C8	C16	112.384
C11	C8	C16	88.855	C11	C14	H15	114.616
C11	C14	C16	88.429	H12	C11	H13	108.273
H12	C11	C14	112.149	H13	C11	C14	117.116
C14	C16	H17	116.662	C14	C16	H18	112.216
H15	C14	C16	114.610	H17	C16	H18	108.379

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.230
2	H	0.084
3	H	0.091
4	H	0.086
5	C	-0.157
6	H	0.091
7	H	0.083
8	C	-0.180
9	H	0.097
10	H	0.099
11	C	-0.167
12	H	0.101
13	H	0.095
14	C	-0.213
15	H	0.094
16	C	-0.167
17	H	0.094
18	H	0.100

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

	x	y	z	Total
	0.020	-0.041	0.040	0.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.068	-0.332	-0.553
y	-0.332	-40.901	-0.036
z	-0.553	-0.036	-39.817

Traceless
	x	y	z
x	-0.709	-0.332	-0.553
y	-0.332	-0.458	-0.036
z	-0.553	-0.036	1.168

Polar
3z²-r²	2.335
x²-y²	-0.168
xy	-0.332
xz	-0.553
yz	-0.036

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

	x	y	z
x	10.429	0.024	0.063
y	0.024	9.130	0.016
z	0.063	0.016	8.582

<r²> (average value of r²) Å²

<r²>	194.478
(<r²>)^1/2	13.946

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: HF/6-311G**

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 C6H12 (Ethylcyclobutane)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)