CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-234.183290
Energy at 298.15K	-234.197139
Nuclear repulsion energy	248.237720

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	2961	115.13
2	A	3247	2948	70.66
3	A	3241	2943	45.34
4	A	3239	2941	17.25
5	A	3231	2934	12.97
6	A	3211	2916	6.42
7	A	3198	2904	102.04
8	A	3192	2898	97.86
9	A	3188	2894	10.28
10	A	3176	2884	15.66
11	A	3172	2880	20.64
12	A	3157	2866	37.69
13	A	1617	1468	1.61
14	A	1604	1456	3.86
15	A	1595	1448	5.84
16	A	1590	1444	0.50
17	A	1579	1433	1.40
18	A	1576	1431	1.51
19	A	1530	1389	2.16
20	A	1512	1373	0.39
21	A	1451	1317	4.76
22	A	1408	1279	0.99
23	A	1404	1275	1.83
24	A	1389	1262	0.22
25	A	1363	1238	0.05
26	A	1360	1235	0.06
27	A	1336	1213	0.05
28	A	1292	1173	0.56
29	A	1280	1162	0.05
30	A	1220	1108	0.50
31	A	1152	1046	0.05
32	A	1099	998	0.05
33	A	1070	971	0.23
34	A	1058	961	1.80
35	A	1019	926	0.19
36	A	997	905	1.48
37	A	988	897	1.22
38	A	926	840	0.43
39	A	869	789	0.35
40	A	818	743	0.30
41	A	805	731	1.10
42	A	726	659	2.05
43	A	446	405	0.05
44	A	386	351	0.06
45	A	264	240	0.04
46	A	227	206	0.03
47	A	140	127	0.00
48	A	112	102	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38859.4 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 35284.3 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/cc-pVDZ

A	B	C
0.24328	0.07668	0.06792

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.426	0.265	-0.039
H2	2.761	0.108	0.990
H3	3.249	-0.011	-0.703
H4	2.242	1.335	-0.167
C5	1.177	-0.560	-0.340
H6	1.410	-1.623	-0.218
H7	0.896	-0.430	-1.392
C8	-1.845	0.311	-0.501
H9	-2.876	0.600	-0.292
H10	-1.714	0.286	-1.584
C11	-0.733	1.116	0.210
H12	-1.100	1.628	1.101
H13	-0.181	1.839	-0.394
C14	-0.013	-0.218	0.553
H15	0.290	-0.315	1.599
C16	-1.320	-0.969	0.188
H17	-1.215	-1.862	-0.432
H18	-1.905	-1.232	1.071

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0935	1.0925	1.0928	1.5269	2.1515	2.1567	4.2962	5.3187	4.4186	3.2807	3.9481	3.0654	2.5556	2.7535	3.9500	4.2347	4.7150
H2	1.0935		1.7652	1.7644	2.1735	2.5058	3.0719	4.8457	5.8020	5.1653	3.7191	4.1507	3.6830	2.8268	2.5798	4.2957	4.6591	4.8554
H3	1.0925	1.7652		1.7634	2.1739	2.4930	2.4870	5.1082	6.1691	5.0491	4.2374	4.9849	3.9088	3.5012	3.7609	4.7521	4.8398	5.5857
H4	1.0928	1.7644	1.7634		2.1807	3.0732	2.5347	4.2272	5.1728	4.3315	3.0073	3.5871	2.4856	2.8312	3.1069	4.2570	4.7161	5.0325
C5	1.5269	2.1735	2.1739	2.1807		1.0953	1.0959	3.1492	4.2160	3.2585	2.5995	3.4708	2.7568	1.5266	2.1464	2.5843	2.7246	3.4556
H6	2.1515	2.5058	2.4930	3.0732	1.0953		1.7510	3.7972	4.8290	3.9075	3.5038	4.3136	3.8140	2.1435	2.5036	2.8363	2.6444	3.5782
H7	2.1567	3.0719	2.4870	2.5347	1.0959	1.7510		2.9761	4.0619	2.7131	2.7579	3.7987	2.7020	2.1569	3.0535	2.7741	2.7254	3.8149
C8	4.2962	4.8457	5.1082	4.2272	3.1492	3.7972	2.9761		1.0908	1.0913	1.5459	2.2036	2.2617	2.1790	3.0595	1.5458	2.2636	2.2038
H9	5.3187	5.8020	6.1691	5.1728	4.2160	4.8290	4.0619	1.0908		1.7661	2.2610	2.4806	2.9683	3.0953	3.7995	2.2614	2.9730	2.4813
H10	4.4186	5.1653	5.0491	4.3315	3.2585	3.9075	2.7131	1.0913	1.7661		2.2067	3.0642	2.4859	2.7773	3.8088	2.2066	2.4874	3.0641
C11	3.2807	3.7191	4.2374	3.0073	2.5995	3.5038	2.7579	1.5459	2.2610	2.2067		1.0915	1.0917	1.5537	2.2410	2.1657	3.0838	2.7621
H12	3.9481	4.1507	4.9849	3.5871	3.4708	4.3136	3.7987	2.2036	2.4806	3.0642	1.0915		1.7677	2.2105	2.4394	2.7610	3.8130	2.9713
H13	3.0654	3.6830	3.9088	2.4856	2.7568	3.8140	2.7020	2.2617	2.9683	2.4859	1.0917	1.7677		2.2700	2.9714	3.0851	3.8425	3.8145
C14	2.5556	2.8268	3.5012	2.8312	1.5266	2.1435	2.1569	2.1790	3.0953	2.7773	1.5537	2.2105	2.2700		1.0933	1.5508	2.2623	2.2087
H15	2.7535	2.5798	3.7609	3.1069	2.1464	2.5036	3.0535	3.0595	3.7995	3.8088	2.2410	2.4394	2.9714	1.0933		2.2382	2.9636	2.4372
C16	3.9500	4.2957	4.7521	4.2570	2.5843	2.8363	2.7741	1.5458	2.2614	2.2066	2.1657	2.7610	3.0851	1.5508	2.2382		1.0922	1.0915
H17	4.2347	4.6591	4.8398	4.7161	2.7246	2.6444	2.7254	2.2636	2.9730	2.4874	3.0838	3.8130	3.8425	2.2623	2.9636	1.0922		1.7694
H18	4.7150	4.8554	5.5857	5.0325	3.4556	3.5782	3.8149	2.2038	2.4813	3.0641	2.7621	2.9713	3.8145	2.2087	2.4372	1.0915	1.7694

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.164	C1	C5	H7	109.534
C1	C5	C14	113.640	H2	C1	H3	107.706
H2	C1	H4	107.612	H2	C1	C5	111.004
H3	C1	H4	107.601	H3	C1	C5	111.102
H4	C1	C5	111.631	C5	C14	C11	115.112
C5	C14	H15	108.905	C5	C14	C16	114.229
H6	C5	H7	106.088	H6	C5	C14	108.563
H7	C5	C14	109.571	C8	C11	H12	112.188
C8	C11	H13	117.025	C8	C11	C14	89.332
C8	C16	C14	89.443	C8	C16	H17	117.164
C8	C16	H18	112.218	H9	C8	H10	108.068
H9	C8	C11	117.020	H9	C8	C16	117.064
H10	C8	C11	112.456	H10	C8	C16	112.457
C11	C8	C16	88.931	C11	C14	H15	114.571
C11	C14	C16	88.468	H12	C11	H13	108.126
H12	C11	C14	112.192	H13	C11	C14	117.136
C14	C16	H17	116.664	C14	C16	H18	112.253
H15	C14	C16	114.554	H17	C16	H18	108.247

Electronic energy levels

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

Number	Element	Mulliken	CHELPG
1	C	-0.030	-0.187
2	H	0.027	0.038
3	H	0.029	0.043
4	H	0.028	0.032
5	C	-0.026	0.095
6	H	0.025	-0.036
7	H	0.015	0.002
8	C	-0.050	0.134
9	H	0.024	-0.028
10	H	0.029	-0.026
11	C	0.007	-0.174
12	H	0.027	0.037
13	H	0.022	0.024
14	C	-0.198	0.231
15	H	0.003	-0.060
16	C	0.021	-0.177
17	H	0.019	0.008
18	H	0.026	0.045

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

	x	y	z	Total
	0.028	-0.037	0.038	0.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.100	-0.331	-0.551
y	-0.331	-40.972	-0.027
z	-0.551	-0.027	-39.868

Traceless
	x	y	z
x	-0.680	-0.331	-0.551
y	-0.331	-0.487	-0.027
z	-0.551	-0.027	1.168

Polar
3z²-r²	2.335
x²-y²	-0.129
xy	-0.331
xz	-0.551
yz	-0.027

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

	x	y	z
x	10.286	0.018	0.042
y	0.018	8.987	0.022
z	0.042	0.022	8.493

<r²> (average value of r²) Å²

<r²>	195.042
(<r²>)^1/2	13.966

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: HF/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: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)