CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-235.861430
Energy at 298.15K	-235.874825
Nuclear repulsion energy	247.436485

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	3007	78.19
2	A	3101	2992	38.15
3	A	3098	2990	17.89
4	A	3096	2987	32.55
5	A	3089	2981	11.03
6	A	3062	2955	17.95
7	A	3052	2945	49.10
8	A	3048	2941	88.15
9	A	3044	2938	18.51
10	A	3030	2924	29.75
11	A	3028	2922	5.31
12	A	3008	2902	21.26
13	A	1509	1456	2.23
14	A	1505	1453	1.76
15	A	1500	1447	4.36
16	A	1486	1434	0.47
17	A	1482	1430	0.79
18	A	1475	1424	0.73
19	A	1411	1361	2.14
20	A	1390	1342	0.35
21	A	1343	1296	7.84
22	A	1306	1260	1.94
23	A	1287	1242	0.41
24	A	1279	1235	0.07
25	A	1263	1219	0.06
26	A	1257	1213	0.04
27	A	1244	1200	0.08
28	A	1193	1152	0.77
29	A	1187	1146	0.02
30	A	1136	1096	0.78
31	A	1079	1041	0.03
32	A	1023	988	0.07
33	A	1000	965	0.12
34	A	992	957	2.42
35	A	955	921	0.21
36	A	934	901	0.97
37	A	921	889	0.74
38	A	857	827	0.60
39	A	811	782	0.56
40	A	766	739	0.23
41	A	753	726	1.12
42	A	677	653	2.45
43	A	415	401	0.08
44	A	359	346	0.12
45	A	245	236	0.05
46	A	209	202	0.03
47	A	126	122	0.00
48	A	90	87	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36616.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 35335.1 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 B3LYP/6-31G(2df,p)

A	B	C
0.24140	0.07636	0.06747

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.428	0.268	-0.040
H2	2.765	0.113	0.991
H3	3.257	0.003	-0.704
H4	2.232	1.338	-0.165
C5	1.181	-0.568	-0.341
H6	1.417	-1.634	-0.220
H7	0.896	-0.439	-1.394
C8	-1.856	0.320	-0.493
H9	-2.884	0.614	-0.267
H10	-1.742	0.299	-1.581
C11	-0.724	1.121	0.208
H12	-1.077	1.648	1.099
H13	-0.164	1.831	-0.408
C14	-0.011	-0.224	0.553
H15	0.292	-0.322	1.602
C16	-1.327	-0.973	0.184
H17	-1.220	-1.859	-0.449
H18	-1.911	-1.253	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		1.0958	1.0946	1.0953	1.5315	2.1613	2.1639	4.3089	5.3286	4.4462	3.2754	3.9352	3.0496	2.5580	2.7582	3.9613	4.2425	4.7288
H2	1.0958		1.7689	1.7667	2.1796	2.5177	3.0809	4.8589	5.8099	5.1933	3.7160	4.1388	3.6731	2.8310	2.5850	4.3105	4.6742	4.8723
H3	1.0946	1.7689		1.7672	2.1835	2.5098	2.4989	5.1272	6.1867	5.0838	4.2345	4.9734	3.8899	3.5087	3.7704	4.7699	4.8549	5.6048
H4	1.0953	1.7667	1.7672		2.1841	3.0823	2.5408	4.2261	5.1684	4.3451	2.9880	3.5554	2.4587	2.8263	3.1053	4.2582	4.7137	5.0389
C5	1.5315	2.1796	2.1835	2.1841		1.0983	1.0989	3.1681	4.2341	3.2915	2.6045	3.4757	2.7510	1.5291	2.1506	2.5939	2.7278	3.4649
H6	2.1613	2.5177	2.5098	3.0823	1.0983		1.7544	3.8221	4.8533	3.9458	3.5151	4.3278	3.8129	2.1504	2.5112	2.8510	2.6561	3.5878
H7	2.1639	3.0809	2.4989	2.5408	1.0989	1.7544		2.9939	4.0827	2.7460	2.7615	3.8031	2.6923	2.1592	3.0588	2.7782	2.7176	3.8199
C8	4.3089	4.8589	5.1272	4.2261	3.1681	3.8221	2.9939		1.0926	1.0933	1.5536	2.2150	2.2695	2.1904	3.0687	1.5536	2.2710	2.2155
H9	5.3286	5.8099	6.1867	5.1684	4.2341	4.8533	4.0827	1.0926		1.7684	2.2688	2.4907	2.9828	3.1036	3.8022	2.2692	2.9866	2.4918
H10	4.4462	5.1933	5.0838	4.3451	3.2915	3.9458	2.7460	1.0933	1.7684		2.2158	3.0726	2.4919	2.7975	3.8277	2.2153	2.4923	3.0725
C11	3.2754	3.7160	4.2345	2.9880	2.6045	3.5151	2.7615	1.5536	2.2688	2.2158		1.0934	1.0940	1.5611	2.2487	2.1792	3.0914	2.7885
H12	3.9352	4.1388	4.9734	3.5554	3.4757	4.3278	3.8031	2.2150	2.4907	3.0726	1.0934		1.7706	2.2225	2.4511	2.7880	3.8365	3.0187
H13	3.0496	3.6731	3.8899	2.4587	2.7510	3.8129	2.6923	2.2695	2.9828	2.4919	1.0940	1.7706		2.2737	2.9801	3.0927	3.8378	3.8377
C14	2.5580	2.8310	3.5087	2.8263	1.5291	2.1504	2.1592	2.1904	3.1036	2.7975	1.5611	2.2225	2.2737		1.0957	1.5587	2.2671	2.2204
H15	2.7582	2.5850	3.7704	3.1053	2.1506	2.5112	3.0588	3.0687	3.8022	3.8277	2.2487	2.4511	2.9801	1.0957		2.2480	2.9757	2.4504
C16	3.9613	4.3105	4.7699	4.2582	2.5939	2.8510	2.7782	1.5536	2.2692	2.2153	2.1792	2.7880	3.0927	1.5587	2.2480		1.0942	1.0936
H17	4.2425	4.6742	4.8549	4.7137	2.7278	2.6561	2.7176	2.2710	2.9866	2.4923	3.0914	3.8365	3.8378	2.2671	2.9757	1.0942		1.7723
H18	4.7288	4.8723	5.6048	5.0389	3.4649	3.5878	3.8199	2.2155	2.4918	3.0725	2.7885	3.0187	3.8377	2.2204	2.4504	1.0936	1.7723

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.444	C1	C5	H7	109.605
C1	C5	C14	113.395	H2	C1	H3	107.720
H2	C1	H4	107.474	H2	C1	C5	111.025
H3	C1	H4	107.602	H3	C1	C5	111.415
H4	C1	C5	111.413	C5	C14	C11	114.874
C5	C14	H15	108.923	C5	C14	C16	114.291
H6	C5	H7	105.971	H6	C5	C14	108.754
H7	C5	C14	109.402	C8	C11	H12	112.438
C8	C11	H13	116.935	C8	C11	C14	89.376
C8	C16	C14	89.466	C8	C16	H17	117.050
C8	C16	H18	112.469	H9	C8	H10	107.998
H9	C8	C11	116.973	H9	C8	C16	117.011
H10	C8	C11	112.509	H10	C8	C16	112.473
C11	C8	C16	89.069	C11	C14	H15	114.512
C11	C14	C16	88.617	H12	C11	H13	108.077
H12	C11	C14	112.504	H13	C11	C14	116.716
C14	C16	H17	116.329	C14	C16	H18	112.500
H15	C14	C16	114.635	H17	C16	H18	108.211

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.381
2	H	0.113
3	H	0.110
4	H	0.116
5	C	-0.173
6	H	0.091
7	H	0.091
8	C	-0.198
9	H	0.094
10	H	0.100
11	C	-0.216
12	H	0.096
13	H	0.092
14	C	0.051
15	H	0.059
16	C	-0.228
17	H	0.090
18	H	0.095

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

	x	y	z	Total
	0.006	-0.030	0.038	0.049
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.191	-0.302	-0.474
y	-0.302	-40.082	-0.013
z	-0.474	-0.013	-39.076

Traceless
	x	y	z
x	-0.612	-0.302	-0.474
y	-0.302	-0.449	-0.013
z	-0.474	-0.013	1.061

Polar
3z²-r²	2.121
x²-y²	-0.109
xy	-0.302
xz	-0.474
yz	-0.013

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

	x	y	z
x	10.600	0.006	-0.020
y	0.006	9.032	0.033
z	-0.020	0.033	8.543

<r²> (average value of r²) Å²

<r²>	195.442
(<r²>)^1/2	13.980

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: B3LYP/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: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)