CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-235.516305
Energy at 298.15K	-235.529578
Nuclear repulsion energy	247.142877

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3029	67.17
2	A	3052	3020	27.98
3	A	3045	3013	37.78
4	A	3042	3011	4.50
5	A	3034	3003	12.78
6	A	3002	2971	22.11
7	A	2992	2962	51.62
8	A	2987	2956	16.80
9	A	2986	2955	69.04
10	A	2971	2940	35.94
11	A	2968	2938	7.77
12	A	2948	2918	19.72
13	A	1457	1442	3.22
14	A	1454	1439	2.46
15	A	1449	1434	4.23
16	A	1433	1418	1.01
17	A	1430	1416	0.85
18	A	1420	1406	1.15
19	A	1357	1343	3.09
20	A	1341	1327	0.41
21	A	1292	1279	6.99
22	A	1261	1248	1.73
23	A	1238	1225	0.80
24	A	1232	1220	0.15
25	A	1217	1204	0.10
26	A	1209	1197	0.02
27	A	1204	1192	0.09
28	A	1148	1136	0.11
29	A	1148	1136	0.78
30	A	1099	1088	0.94
31	A	1061	1050	0.04
32	A	1004	994	0.06
33	A	976	966	0.31
34	A	965	955	2.91
35	A	941	932	0.45
36	A	917	908	1.10
37	A	902	892	0.68
38	A	838	829	0.81
39	A	793	785	0.54
40	A	745	737	0.62
41	A	733	726	1.37
42	A	649	642	3.32
43	A	405	401	0.12
44	A	349	345	0.15
45	A	239	237	0.06
46	A	204	202	0.03
47	A	129	128	0.01
48	A	108	107	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35715.5 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 35347.6 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 PBEPBE/6-31G(2df,p)

A	B	C
0.23837	0.07670	0.06796

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.421	0.265	-0.045
H2	2.770	0.103	0.989
H3	3.251	0.008	-0.723
H4	2.219	1.343	-0.160
C5	1.171	-0.571	-0.341
H6	1.408	-1.646	-0.229
H7	0.874	-0.435	-1.399
C8	-1.831	0.324	-0.520
H9	-2.874	0.628	-0.347
H10	-1.661	0.292	-1.608
C11	-0.722	1.121	0.225
H12	-1.107	1.629	1.123
H13	-0.145	1.854	-0.362
C14	-0.014	-0.229	0.566
H15	0.299	-0.337	1.620
C16	-1.336	-0.968	0.190
H17	-1.234	-1.877	-0.425
H18	-1.942	-1.215	1.075

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.1033	1.1019	1.1031	1.5324	2.1705	2.1719	4.2788	5.3164	4.3713	3.2688	3.9587	3.0344	2.5585	2.7638	3.9608	4.2539	4.7414
H2	1.1033		1.7808	1.7780	2.1863	2.5292	3.0964	4.8470	5.8239	5.1395	3.7168	4.1683	3.6586	2.8350	2.5882	4.3177	4.6857	4.8935
H3	1.1019	1.7808		1.7789	2.1921	2.5251	2.5107	5.0956	6.1680	4.9993	4.2334	5.0025	3.8816	3.5179	3.7846	4.7772	4.8744	5.6298
H4	1.1031	1.7780	1.7789		2.1899	3.0980	2.5513	4.1919	5.1469	4.2731	2.9748	3.5765	2.4269	2.8261	3.1112	4.2546	4.7297	5.0385
C5	1.5324	2.1863	2.1921	2.1899		1.1061	1.1069	3.1380	4.2197	3.2207	2.6016	3.4891	2.7590	1.5312	2.1593	2.5932	2.7387	3.4805
H6	2.1705	2.5292	2.5251	3.0980	1.1061		1.7663	3.8019	4.8499	3.8829	3.5208	4.3442	3.8307	2.1582	2.5219	2.8567	2.6594	3.6202
H7	2.1719	3.0964	2.5107	2.5513	1.1069	1.7663		2.9436	4.0356	2.6457	2.7577	3.8136	2.7115	2.1661	3.0746	2.7728	2.7335	3.8285
C8	4.2788	4.8470	5.0956	4.1919	3.1380	3.8019	2.9436		1.1005	1.1013	1.5551	2.2192	2.2820	2.1884	3.0904	1.5551	2.2831	2.2196
H9	5.3164	5.8239	6.1680	5.1469	4.2197	4.8499	4.0356	1.1005		1.7814	2.2806	2.5071	2.9921	3.1231	3.8559	2.2811	2.9958	2.5081
H10	4.3713	5.1395	4.9993	4.2731	3.2207	3.8829	2.6457	1.1013	1.7814		2.2195	3.0903	2.5080	2.7773	3.8280	2.2189	2.5077	3.0901
C11	3.2688	3.7168	4.2334	2.9748	2.6016	3.5208	2.7577	1.5551	2.2806	2.2195		1.1014	1.1023	1.5627	2.2613	2.1773	3.1103	2.7691
H12	3.9587	4.1683	5.0025	3.5765	3.4891	4.3442	3.8136	2.2192	2.5071	3.0903	1.1014		1.7840	2.2267	2.4670	2.7688	3.8348	2.9642
H13	3.0344	3.6586	3.8816	2.4269	2.7590	3.8307	2.7115	2.2820	2.9921	2.5080	1.1023	1.7840		2.2846	2.9873	3.1121	3.8876	3.8359
C14	2.5585	2.8350	3.5179	2.8261	1.5312	2.1582	2.1661	2.1884	3.1231	2.7773	1.5627	2.2267	2.2846		1.1041	1.5605	2.2778	2.2246
H15	2.7638	2.5882	3.7846	3.1112	2.1593	2.5219	3.0746	3.0904	3.8559	3.8280	2.2613	2.4670	2.9873	1.1041		2.2617	2.9840	2.4673
C16	3.9608	4.3177	4.7772	4.2546	2.5932	2.8567	2.7728	1.5551	2.2811	2.2189	2.1773	2.7688	3.1121	1.5605	2.2617		1.1023	1.1015
H17	4.2539	4.6857	4.8744	4.7297	2.7387	2.6594	2.7335	2.2831	2.9958	2.5077	3.1103	3.8348	3.8876	2.2778	2.9840	1.1023		1.7861
H18	4.7414	4.8935	5.6298	5.0385	3.4805	3.6202	3.8285	2.2196	2.5081	3.0901	2.7691	2.9642	3.8359	2.2246	2.4673	1.1015	1.7861

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.637	C1	C5	H7	109.696
C1	C5	C14	113.253	H2	C1	H3	107.716
H2	C1	H4	107.381	H2	C1	C5	111.044
H3	C1	H4	107.562	H3	C1	C5	111.589
H4	C1	C5	111.347	C5	C14	C11	114.459
C5	C14	H15	108.968	C5	C14	C16	114.012
H6	C5	H7	105.897	H6	C5	C14	108.765
H7	C5	C14	109.325	C8	C11	H12	112.188
C8	C11	H13	117.335	C8	C11	C14	89.160
C8	C16	C14	89.239	C8	C16	H17	117.431
C8	C16	H18	112.212	H9	C8	H10	108.008
H9	C8	C11	117.341	H9	C8	C16	117.380
H10	C8	C11	112.213	H10	C8	C16	112.167
C11	C8	C16	88.864	C11	C14	H15	114.893
C11	C14	C16	88.394	H12	C11	H13	108.101
H12	C11	C14	112.242	H13	C11	C14	116.962
C14	C16	H17	116.558	C14	C16	H18	112.225
H15	C14	C16	115.087	H17	C16	H18	108.288

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.413
2	H	0.124
3	H	0.122
4	H	0.128
5	C	-0.201
6	H	0.104
7	H	0.103
8	C	-0.222
9	H	0.105
10	H	0.112
11	C	-0.235
12	H	0.108
13	H	0.102
14	C	0.031
15	H	0.069
16	C	-0.246
17	H	0.101
18	H	0.107

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

	x	y	z	Total
	0.005	-0.030	0.036	0.047
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.002	-0.308	-0.503
y	-0.308	-39.987	0.004
z	-0.503	0.004	-39.002

Traceless
	x	y	z
x	-0.507	-0.308	-0.503
y	-0.308	-0.486	0.004
z	-0.503	0.004	0.993

Polar
3z²-r²	1.985
x²-y²	-0.014
xy	-0.308
xz	-0.503
yz	0.004

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

	x	y	z
x	10.954	0.009	-0.025
y	0.009	9.253	0.040
z	-0.025	0.040	8.746

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)