CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-235.788206
Energy at 298.15K	-235.801708
Nuclear repulsion energy	248.724700

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	2998	76.19
2	A	3150	2987	36.93
3	A	3146	2983	43.01
4	A	3143	2980	5.27
5	A	3135	2973	13.78
6	A	3104	2944	17.90
7	A	3096	2936	64.40
8	A	3090	2930	36.70
9	A	3088	2929	51.01
10	A	3073	2914	26.09
11	A	3070	2911	17.17
12	A	3051	2893	22.59
13	A	1544	1465	2.54
14	A	1538	1459	4.54
15	A	1533	1454	6.67
16	A	1519	1440	0.80
17	A	1514	1436	1.70
18	A	1507	1429	1.93
19	A	1442	1368	5.21
20	A	1419	1346	0.20
21	A	1363	1293	5.49
22	A	1326	1257	0.78
23	A	1311	1243	1.74
24	A	1303	1235	0.52
25	A	1280	1214	0.08
26	A	1276	1210	0.00
27	A	1264	1198	0.10
28	A	1213	1150	0.92
29	A	1206	1143	0.11
30	A	1153	1093	1.28
31	A	1104	1046	0.08
32	A	1050	995	0.06
33	A	1022	969	0.41
34	A	1010	958	3.68
35	A	983	932	0.61
36	A	960	910	1.87
37	A	946	897	1.00
38	A	874	829	1.03
39	A	829	786	0.52
40	A	782	741	0.45
41	A	766	727	1.87
42	A	679	644	3.61
43	A	422	400	0.15
44	A	363	344	0.17
45	A	248	235	0.06
46	A	213	202	0.03
47	A	135	128	0.01
48	A	112	107	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37256.0 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 35329.9 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 mPW1PW91/6-31G*

A	B	C
0.24149	0.07761	0.06880

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.408	0.265	-0.045
H2	2.752	0.108	0.982
H3	3.231	0.003	-0.716
H4	2.209	1.335	-0.166
C5	1.165	-0.568	-0.338
H6	1.402	-1.634	-0.222
H7	0.871	-0.436	-1.388
C8	-1.818	0.322	-0.519
H9	-2.855	0.624	-0.347
H10	-1.647	0.291	-1.598
C11	-0.719	1.113	0.224
H12	-1.104	1.615	1.116
H13	-0.146	1.842	-0.358
C14	-0.015	-0.228	0.564
H15	0.292	-0.336	1.611
C16	-1.328	-0.961	0.188
H17	-1.228	-1.864	-0.423
H18	-1.932	-1.204	1.066

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0953	1.0943	1.0949	1.5245	2.1557	2.1578	4.2524	5.2831	4.3419	3.2509	3.9377	3.0179	2.5463	2.7532	3.9381	4.2295	4.7140
H2	1.0953		1.7682	1.7662	2.1730	2.5116	3.0752	4.8154	5.7855	5.1038	3.6927	4.1427	3.6338	2.8191	2.5780	4.2921	4.6588	4.8650
H3	1.0943	1.7682		1.7665	2.1775	2.5046	2.4935	5.0634	6.1288	4.9659	4.2099	4.9754	3.8625	3.4977	3.7647	4.7470	4.8433	5.5941
H4	1.0949	1.7662	1.7665		2.1773	3.0767	2.5334	4.1671	5.1163	4.2435	2.9623	3.5638	2.4168	2.8143	3.1021	4.2310	4.7018	5.0108
C5	1.5245	2.1730	2.1775	2.1773		1.0979	1.0986	3.1181	4.1925	3.1988	2.5869	3.4685	2.7439	1.5239	2.1484	2.5774	2.7221	3.4589
H6	2.1557	2.5116	2.5046	3.0767	1.0979		1.7546	3.7793	4.8199	3.8596	3.4990	4.3158	3.8076	2.1455	2.5054	2.8412	2.6473	3.5995
H7	2.1578	3.0752	2.4935	2.5334	1.0986	1.7546		2.9258	4.0107	2.6289	2.7435	3.7921	2.6992	2.1541	3.0565	2.7554	2.7158	3.8038
C8	4.2524	4.8154	5.0634	4.1671	3.1181	3.7793	2.9258		1.0931	1.0935	1.5443	2.2033	2.2650	2.1738	3.0694	1.5443	2.2667	2.2036
H9	5.2831	5.7855	6.1288	5.1163	4.1925	4.8199	4.0107	1.0931		1.7706	2.2640	2.4876	2.9697	3.1013	3.8283	2.2644	2.9737	2.4883
H10	4.3419	5.1038	4.9659	4.2435	3.1988	3.8596	2.6289	1.0935	1.7706		2.2043	3.0689	2.4895	2.7583	3.8017	2.2040	2.4904	3.0688
C11	3.2509	3.6927	4.2099	2.9623	2.5869	3.4990	2.7435	1.5443	2.2640	2.2043		1.0937	1.0947	1.5518	2.2457	2.1613	3.0886	2.7473
H12	3.9377	4.1427	4.9754	3.5638	3.4685	4.3158	3.7921	2.2033	2.4876	3.0689	1.0937		1.7725	2.2105	2.4491	2.7471	3.8063	2.9384
H13	3.0179	3.6338	3.8625	2.4168	2.7439	3.8076	2.6992	2.2650	2.9697	2.4895	1.0947	1.7725		2.2694	2.9681	3.0899	3.8612	3.8071
C14	2.5463	2.8191	3.4977	2.8143	1.5239	2.1455	2.1541	2.1738	3.1013	2.7583	1.5518	2.2105	2.2694		1.0965	1.5499	2.2632	2.2087
H15	2.7532	2.5780	3.7647	3.1021	2.1484	2.5054	3.0565	3.0694	3.8283	3.8017	2.2457	2.4491	2.9681	1.0965		2.2453	2.9635	2.4485
C16	3.9381	4.2921	4.7470	4.2310	2.5774	2.8412	2.7554	1.5443	2.2644	2.2040	2.1613	2.7471	3.0899	1.5499	2.2453		1.0948	1.0938
H17	4.2295	4.6588	4.8433	4.7018	2.7221	2.6473	2.7158	2.2667	2.9737	2.4904	3.0886	3.8063	3.8612	2.2632	2.9635	1.0948		1.7744
H18	4.7140	4.8650	5.5941	5.0108	3.4589	3.5995	3.8038	2.2036	2.4883	3.0688	2.7473	2.9384	3.8071	2.2087	2.4485	1.0938	1.7744

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.504	C1	C5	H7	109.624
C1	C5	C14	113.289	H2	C1	H3	107.714
H2	C1	H4	107.489	H2	C1	C5	111.021
H3	C1	H4	107.590	H3	C1	C5	111.444
H4	C1	C5	111.391	C5	C14	C11	114.504
C5	C14	H15	109.055	C5	C14	C16	113.965
H6	C5	H7	106.035	H6	C5	C14	108.752
H7	C5	C14	109.378	C8	C11	H12	112.149
C8	C11	H13	117.228	C8	C11	C14	89.193
C8	C16	C14	89.263	C8	C16	H17	117.364
C8	C16	H18	112.164	H9	C8	H10	108.138
H9	C8	C11	117.252	H9	C8	C16	117.283
H10	C8	C11	112.238	H10	C8	C16	112.217
C11	C8	C16	88.814	C11	C14	H15	114.906
C11	C14	C16	88.344	H12	C11	H13	108.182
H12	C11	C14	112.191	H13	C11	C14	117.025
C14	C16	H17	116.629	C14	C16	H18	112.180
H15	C14	C16	115.009	H17	C16	H18	108.339

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.519
2	H	0.168
3	H	0.170
4	H	0.170
5	C	-0.318
6	H	0.163
7	H	0.158
8	C	-0.336
9	H	0.165
10	H	0.169
11	C	-0.332
12	H	0.167
13	H	0.162
14	C	-0.135
15	H	0.152
16	C	-0.333
17	H	0.162
18	H	0.166

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

	x	y	z	Total
	0.000	-0.030	0.037	0.047
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.775	-0.291	-0.512
y	-0.291	-39.771	0.003
z	-0.512	0.003	-38.779

Traceless
	x	y	z
x	-0.500	-0.291	-0.512
y	-0.291	-0.493	0.003
z	-0.512	0.003	0.993

Polar
3z²-r²	1.987
x²-y²	-0.005
xy	-0.291
xz	-0.512
yz	0.003

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	192.717
(<r²>)^1/2	13.882

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: mPW1PW91/6-31G*

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 C6H12 (Ethylcyclobutane)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)