CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-39.883693
Energy at 298.15K	-39.897480
Nuclear repulsion energy	138.847526

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3303	2966	194.46
2	A	3282	2948	72.40
3	A	3276	2942	65.14
4	A	3272	2938	93.69
5	A	3269	2935	11.11
6	A	3250	2919	11.67
7	A	3240	2910	112.87
8	A	3229	2900	74.99
9	A	3226	2897	86.57
10	A	3218	2889	17.07
11	A	3212	2884	32.01
12	A	3200	2873	56.87
13	A	1650	1482	0.83
14	A	1633	1467	3.21
15	A	1625	1459	5.30
16	A	1618	1453	0.50
17	A	1610	1446	1.29
18	A	1608	1444	0.32
19	A	1554	1396	1.20
20	A	1529	1373	0.29
21	A	1461	1312	5.06
22	A	1424	1279	0.95
23	A	1416	1272	3.96
24	A	1400	1257	0.24
25	A	1374	1234	0.03
26	A	1370	1230	0.09
27	A	1341	1204	0.17
28	A	1304	1171	0.51
29	A	1276	1146	0.14
30	A	1226	1101	0.39
31	A	1155	1037	0.12
32	A	1104	991	0.05
33	A	1071	962	0.44
34	A	1055	948	1.71
35	A	1027	922	0.25
36	A	1001	899	2.38
37	A	993	892	2.05
38	A	922	828	0.56
39	A	867	778	0.20
40	A	816	733	0.32
41	A	798	717	0.86
42	A	716	643	2.39
43	A	441	396	0.06
44	A	381	342	0.09
45	A	260	234	0.03
46	A	223	201	0.02
47	A	141	127	0.01
48	A	119	107	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39242.8 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 35240.0 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/CEP-31G*

A	B	C
0.23995	0.07623	0.06764

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.418	0.251	-0.036
H2	2.756	0.077	0.989
H3	3.236	-0.021	-0.707
H4	2.236	1.322	-0.148
C5	1.153	-0.573	-0.342
H6	1.383	-1.636	-0.222
H7	0.869	-0.434	-1.389
C8	-1.858	0.314	-0.517
H9	-2.890	0.612	-0.331
H10	-1.701	0.271	-1.595
C11	-0.746	1.124	0.213
H12	-1.129	1.635	1.098
H13	-0.184	1.844	-0.382
C14	-0.032	-0.218	0.570
H15	0.278	-0.311	1.612
C16	-1.350	-0.968	0.207
H17	-1.249	-1.872	-0.394
H18	-1.948	-1.205	1.088

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0929	1.0921	1.0924	1.5408	2.1597	2.1680	4.3038	5.3285	4.4043	3.2921	3.9728	3.0715	2.5677	2.7592	3.9683	4.2529	4.7375
H2	1.0929		1.7656	1.7645	2.1828	2.5070	3.0784	4.8591	5.8224	5.1551	3.7364	4.1867	3.6944	2.8348	2.5843	4.3086	4.6642	4.8760
H3	1.0921	1.7656		1.7645	2.1859	2.5052	2.4973	5.1083	6.1695	5.0242	4.2441	5.0048	3.9091	3.5145	3.7701	4.7714	4.8624	5.6120
H4	1.0924	1.7645	1.7645		2.1913	3.0789	2.5478	4.2326	5.1782	4.3240	3.0107	3.6022	2.4875	2.8347	3.0987	4.2702	4.7343	5.0417
C5	1.5408	2.1828	2.1859	2.1913		1.0939	1.0938	3.1433	4.2124	3.2285	2.6062	3.4859	2.7625	1.5370	2.1572	2.5928	2.7314	3.4723
H6	2.1597	2.5070	2.5052	3.0789	1.0939		1.7520	3.7935	4.8289	3.8765	3.5124	4.3296	3.8197	2.1540	2.5182	2.8462	2.6485	3.6051
H7	2.1680	3.0784	2.4973	2.5478	1.0938	1.7520		2.9594	4.0427	2.6729	2.7577	3.8023	2.7045	2.1679	3.0619	2.7858	2.7472	3.8298
C8	4.3038	4.8591	5.1083	4.2326	3.1433	3.7935	2.9594		1.0898	1.0900	1.5575	2.2098	2.2716	2.1906	3.0801	1.5575	2.2728	2.2116
H9	5.3285	5.8224	6.1695	5.1782	4.2124	4.8289	4.0427	1.0898		1.7681	2.2703	2.4877	2.9731	3.1091	3.8293	2.2706	2.9776	2.4904
H10	4.4043	5.1551	5.0242	4.3240	3.2285	3.8765	2.6729	1.0900	1.7681		2.2155	3.0719	2.4989	2.7768	3.8131	2.2146	2.4976	3.0719
C11	3.2921	3.7364	4.2441	3.0107	2.6062	3.5124	2.7577	1.5575	2.2703	2.2155		1.0907	1.0903	1.5616	2.2506	2.1776	3.0985	2.7626
H12	3.9728	4.1867	5.0048	3.6022	3.4859	4.3296	3.8023	2.2098	2.4877	3.0719	1.0907		1.7682	2.2167	2.4555	2.7598	3.8131	2.9550
H13	3.0715	3.6944	3.9091	2.4875	2.7625	3.8197	2.7045	2.2716	2.9731	2.4989	1.0903	1.7682		2.2769	2.9728	3.1009	3.8661	3.8167
C14	2.5677	2.8348	3.5145	2.8347	1.5370	2.1540	2.1679	2.1906	3.1091	2.7768	1.5616	2.2167	2.2769		1.0912	1.5593	2.2689	2.2158
H15	2.7592	2.5843	3.7701	3.0987	2.1572	2.5182	3.0619	3.0801	3.8293	3.8131	2.2506	2.4555	2.9728	1.0912		2.2490	2.9661	2.4550
C16	3.9683	4.3086	4.7714	4.2702	2.5928	2.8462	2.7858	1.5575	2.2706	2.2146	2.1776	2.7598	3.1009	1.5593	2.2490		1.0907	1.0905
H17	4.2529	4.6642	4.8624	4.7343	2.7314	2.6485	2.7472	2.2728	2.9776	2.4976	3.0985	3.8131	3.8661	2.2689	2.9661	1.0907		1.7697
H18	4.7375	4.8760	5.6120	5.0417	3.4723	3.6051	3.8298	2.2116	2.4904	3.0719	2.7626	2.9550	3.8167	2.2158	2.4550	1.0905	1.7697

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.934	C1	C5	H7	109.587
C1	C5	C14	113.079	H2	C1	H3	107.813
H2	C1	H4	107.696	H2	C1	C5	110.800
H3	C1	H4	107.754	H3	C1	C5	111.098
H4	C1	C5	111.515	C5	C14	C11	114.516
C5	C14	H15	109.152	C5	C14	C16	113.730
H6	C5	H7	106.424	H6	C5	C14	108.753
H7	C5	C14	109.839	C8	C11	H12	111.907
C8	C11	H13	117.068	C8	C11	C14	89.225
C8	C16	C14	89.309	C8	C16	H17	117.145
C8	C16	H18	112.069	H9	C8	H10	108.412
H9	C8	C11	116.986	H9	C8	C16	117.021
H10	C8	C11	112.410	H10	C8	C16	112.345
C11	C8	C16	88.707	C11	C14	H15	114.920
C11	C14	C16	88.496	H12	C11	H13	108.334
H12	C11	C14	112.177	H13	C11	C14	117.210
C14	C16	H17	116.667	C14	C16	H18	112.276
H15	C14	C16	114.956	H17	C16	H18	108.454

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.327
2	H	0.095
3	H	0.137
4	H	0.093
5	C	-0.220
6	H	0.097
7	H	0.090
8	C	-0.213
9	H	0.136
10	H	0.097
11	C	-0.319
12	H	0.109
13	H	0.136
14	C	-0.021
15	H	0.154
16	C	-0.286
17	H	0.129
18	H	0.116

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

	x	y	z	Total
	0.013	-0.061	0.067	0.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.837	-0.417	-0.620
y	-0.417	-40.511	-0.042
z	-0.620	-0.042	-39.238

Traceless
	x	y	z
x	-0.963	-0.417	-0.620
y	-0.417	-0.474	-0.042
z	-0.620	-0.042	1.436

Polar
3z²-r²	2.873
x²-y²	-0.326
xy	-0.417
xz	-0.620
yz	-0.042

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

	x	y	z
x	9.850	0.112	0.218
y	0.112	8.633	-0.039
z	0.218	-0.039	7.830

<r²> (average value of r²) Å²

<r²>	162.626
(<r²>)^1/2	12.752

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: HF/CEP-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: HF/CEP-31G*

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)