CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.813784
Energy at 298.15K	-235.827275
Nuclear repulsion energy	248.479640

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3018	79.43
2	A	3135	3004	36.05
3	A	3132	3001	10.27
4	A	3128	2998	43.02
5	A	3123	2993	11.90
6	A	3090	2961	16.58
7	A	3083	2955	66.94
8	A	3075	2947	33.97
9	A	3073	2944	63.32
10	A	3060	2933	22.25
11	A	3050	2923	25.64
12	A	3038	2911	25.10
13	A	1502	1440	2.63
14	A	1483	1421	6.17
15	A	1477	1416	7.23
16	A	1471	1410	2.22
17	A	1471	1409	1.01
18	A	1462	1401	2.45
19	A	1396	1338	3.23
20	A	1388	1330	2.41
21	A	1332	1276	3.59
22	A	1297	1243	0.51
23	A	1280	1227	2.18
24	A	1273	1220	0.83
25	A	1253	1201	0.02
26	A	1244	1192	0.02
27	A	1239	1187	0.07
28	A	1191	1141	0.64
29	A	1184	1134	0.06
30	A	1132	1085	0.74
31	A	1098	1052	0.06
32	A	1041	997	0.20
33	A	1006	964	0.45
34	A	993	952	2.46
35	A	974	933	0.62
36	A	947	908	1.42
37	A	933	894	1.09
38	A	864	828	0.55
39	A	817	783	0.38
40	A	770	737	0.32
41	A	754	723	1.68
42	A	674	646	2.84
43	A	420	402	0.09
44	A	363	348	0.08
45	A	243	233	0.03
46	A	208	199	0.02
47	A	132	127	0.02
48	A	111	106	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36778.3 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 35244.7 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.24139	0.07747	0.06864

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.409	0.265	-0.045
H2	2.755	0.105	0.986
H3	3.235	0.003	-0.719
H4	2.211	1.338	-0.165
C5	1.167	-0.567	-0.338
H6	1.402	-1.635	-0.221
H7	0.871	-0.433	-1.391
C8	-1.824	0.321	-0.514
H9	-2.862	0.621	-0.332
H10	-1.662	0.292	-1.598
C11	-0.720	1.114	0.222
H12	-1.101	1.619	1.117
H13	-0.147	1.843	-0.366
C14	-0.014	-0.227	0.562
H15	0.292	-0.333	1.612
C16	-1.326	-0.963	0.187
H17	-1.222	-1.866	-0.429
H18	-1.927	-1.212	1.069

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0985	1.0973	1.0981	1.5237	2.1577	2.1600	4.2598	5.2914	4.3580	3.2531	3.9380	3.0215	2.5456	2.7539	3.9384	4.2281	4.7143
H2	1.0985		1.7736	1.7720	2.1743	2.5131	3.0802	4.8235	5.7927	5.1211	3.6979	4.1448	3.6427	2.8206	2.5788	4.2933	4.6591	4.8645
H3	1.0973	1.7736		1.7712	2.1784	2.5077	2.4958	5.0728	6.1404	4.9837	4.2138	4.9782	3.8662	3.4990	3.7686	4.7484	4.8414	5.5958
H4	1.0981	1.7720	1.7712		2.1793	3.0821	2.5371	4.1762	5.1266	4.2605	2.9650	3.5632	2.4203	2.8156	3.1038	4.2343	4.7039	5.0152
C5	1.5237	2.1743	2.1784	2.1793		1.1007	1.1012	3.1247	4.2003	3.2138	2.5876	3.4696	2.7444	1.5225	2.1499	2.5775	2.7209	3.4593
H6	2.1577	2.5131	2.5077	3.0821	1.1007		1.7595	3.7848	4.8262	3.8739	3.5011	4.3184	3.8104	2.1449	2.5074	2.8388	2.6428	3.5953
H7	2.1600	3.0802	2.4958	2.5371	1.1012	1.7595		2.9326	4.0212	2.6433	2.7430	3.7935	2.6956	2.1531	3.0594	2.7554	2.7127	3.8058
C8	4.2598	4.8235	5.0728	4.1762	3.1247	3.7848	2.9326		1.0960	1.0963	1.5460	2.2066	2.2689	2.1763	3.0706	1.5460	2.2706	2.2069
H9	5.2914	5.7927	6.1404	5.1266	4.2003	4.8262	4.0212	1.0960		1.7757	2.2670	2.4891	2.9771	3.1035	3.8260	2.2673	2.9813	2.4898
H10	4.3580	5.1211	4.9837	4.2605	3.2138	3.8739	2.6433	1.0963	1.7757		2.2083	3.0740	2.4933	2.7665	3.8102	2.2082	2.4944	3.0741
C11	3.2531	3.6979	4.2138	2.9650	2.5876	3.5011	2.7430	1.5460	2.2670	2.2083		1.0965	1.0974	1.5529	2.2471	2.1640	3.0915	2.7542
H12	3.9380	4.1448	4.9782	3.5632	3.4696	4.3184	3.7935	2.2066	2.4891	3.0740	1.0965		1.7777	2.2133	2.4488	2.7540	3.8148	2.9495
H13	3.0215	3.6427	3.8662	2.4203	2.7444	3.8104	2.6956	2.2689	2.9771	2.4933	1.0974	1.7777		2.2718	2.9730	3.0930	3.8620	3.8155
C14	2.5456	2.8206	3.4990	2.8156	1.5225	2.1449	2.1531	2.1763	3.1035	2.7665	1.5529	2.2133	2.2718		1.0991	1.5506	2.2648	2.2111
H15	2.7539	2.5788	3.7686	3.1038	2.1499	2.5074	3.0594	3.0706	3.8260	3.8102	2.2471	2.4488	2.9730	1.0991		2.2464	2.9681	2.4478
C16	3.9384	4.2933	4.7484	4.2343	2.5775	2.8388	2.7554	1.5460	2.2673	2.2082	2.1640	2.7540	3.0930	1.5506	2.2464		1.0977	1.0966
H17	4.2281	4.6591	4.8414	4.7039	2.7209	2.6428	2.7127	2.2706	2.9813	2.4944	3.0915	3.8148	3.8620	2.2648	2.9681	1.0977		1.7801
H18	4.7143	4.8645	5.5958	5.0152	3.4593	3.5953	3.8058	2.2069	2.4898	3.0741	2.7542	2.9495	3.8155	2.2111	2.4478	1.0966	1.7801

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.544	C1	C5	H7	109.701
C1	C5	C14	113.368	H2	C1	H3	107.745
H2	C1	H4	107.548	H2	C1	C5	110.993
H3	C1	H4	107.560	H3	C1	C5	111.391
H4	C1	C5	111.416	C5	C14	C11	114.572
C5	C14	H15	109.120	C5	C14	C16	114.013
H6	C5	H7	106.083	H6	C5	C14	108.637
H7	C5	C14	109.246	C8	C11	H12	112.123
C8	C11	H13	117.244	C8	C11	C14	89.221
C8	C16	C14	89.309	C8	C16	H17	117.370
C8	C16	H18	112.133	H9	C8	H10	108.183
H9	C8	C11	117.180	H9	C8	C16	117.210
H10	C8	C11	112.269	H10	C8	C16	112.263
C11	C8	C16	88.833	C11	C14	H15	114.765
C11	C14	C16	88.417	H12	C11	H13	108.245
H12	C11	C14	112.164	H13	C11	C14	116.958
C14	C16	H17	116.526	C14	C16	H18	112.147
H15	C14	C16	114.885	H17	C16	H18	108.434

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.451
2	H	-0.117
3	H	-0.128
4	H	-0.149
5	C	0.587
6	H	-0.273
7	H	-0.253
8	C	0.605
9	H	-0.401
10	H	-0.392
11	C	1.007
12	H	-0.381
13	H	-0.448
14	C	0.215
15	H	-0.619
16	C	1.061
17	H	-0.406
18	H	-0.360

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

	x	y	z	Total
	0.021	-0.047	0.044	0.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.724	-0.378	-0.601
y	-0.378	-40.699	-0.033
z	-0.601	-0.033	-39.508

Traceless
	x	y	z
x	-0.621	-0.378	-0.601
y	-0.378	-0.583	-0.033
z	-0.601	-0.033	1.203

Polar
3z²-r²	2.407
x²-y²	-0.025
xy	-0.378
xz	-0.601
yz	-0.033

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

	x	y	z
x	12.087	0.096	0.135
y	0.096	10.494	0.042
z	0.135	0.042	9.678

<r²> (average value of r²) Å²

<r²>	193.593
(<r²>)^1/2	13.914

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: mPW1PW91/aug-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 C6H12 (Ethylcyclobutane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)