CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-235.712904
Energy at 298.15K	-235.726434
Nuclear repulsion energy	249.461133

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3009	69.46
2	A	3143	3001	35.33
3	A	3138	2996	43.89
4	A	3133	2992	4.37
5	A	3127	2985	14.49
6	A	3093	2953	16.27
7	A	3087	2947	62.07
8	A	3078	2939	16.33
9	A	3076	2937	71.92
10	A	3064	2926	23.41
11	A	3059	2920	21.01
12	A	3039	2902	21.84
13	A	1517	1448	3.45
14	A	1512	1444	3.88
15	A	1508	1440	5.20
16	A	1492	1425	1.17
17	A	1487	1420	1.50
18	A	1478	1411	1.49
19	A	1420	1356	4.11
20	A	1401	1338	0.28
21	A	1342	1281	5.56
22	A	1311	1251	1.38
23	A	1294	1236	1.52
24	A	1287	1229	0.36
25	A	1263	1206	0.12
26	A	1257	1200	0.02
27	A	1246	1190	0.14
28	A	1195	1141	0.82
29	A	1189	1135	0.11
30	A	1137	1085	1.11
31	A	1095	1046	0.06
32	A	1042	995	0.02
33	A	1013	967	0.37
34	A	1001	956	3.51
35	A	975	931	0.54
36	A	952	909	1.34
37	A	938	896	1.06
38	A	870	831	1.17
39	A	823	786	0.44
40	A	772	738	0.66
41	A	759	725	1.53
42	A	662	632	3.94
43	A	416	397	0.12
44	A	360	343	0.15
45	A	244	233	0.05
46	A	219	209	0.03
47	A	156	149	0.01
48	A	125	119	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36971.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 35300.4 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 B1B95/6-31G**

A	B	C
0.24059	0.07838	0.06975

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.397	0.259	-0.049
H2	2.750	0.091	0.972
H3	3.213	0.006	-0.730
H4	2.199	1.330	-0.156
C5	1.151	-0.567	-0.339
H6	1.384	-1.633	-0.236
H7	0.845	-0.422	-1.383
C8	-1.785	0.323	-0.545
H9	-2.826	0.631	-0.433
H10	-1.556	0.279	-1.613
C11	-0.718	1.110	0.240
H12	-1.136	1.585	1.130
H13	-0.135	1.857	-0.305
C14	-0.019	-0.231	0.576
H15	0.296	-0.347	1.619
C16	-1.332	-0.952	0.193
H17	-1.240	-1.873	-0.389
H18	-1.954	-1.157	1.068

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0938	1.0926	1.0936	1.5225	2.1543	2.1564	4.2114	5.2502	4.2503	3.2413	3.9537	3.0041	2.5429	2.7504	3.9282	4.2294	4.7100
H2	1.0938		1.7657	1.7634	2.1698	2.5096	3.0721	4.7876	5.7759	5.0253	3.6874	4.1666	3.6153	2.8154	2.5755	4.2846	4.6509	4.8679
H3	1.0926	1.7657		1.7638	2.1759	2.5050	2.4936	5.0117	6.0792	4.8578	4.1967	4.9874	3.8490	3.4941	3.7620	4.7362	4.8456	5.5936
H4	1.0936	1.7634	1.7638		2.1743	3.0736	2.5313	4.1273	5.0809	4.1621	2.9514	3.5835	2.3969	2.8086	3.0954	4.2183	4.7048	4.9926
C5	1.5225	2.1698	2.1759	2.1743		1.0964	1.0975	3.0745	4.1547	3.1084	2.5762	3.4672	2.7435	1.5227	2.1476	2.5685	2.7249	3.4597
H6	2.1543	2.5096	2.5050	3.0736	1.0964		1.7525	3.7370	4.7849	3.7672	3.4883	4.3105	3.8067	2.1438	2.5061	2.8336	2.6399	3.6160
H7	2.1564	3.0721	2.4936	2.5313	1.0975	1.7525		2.8593	3.9361	2.5118	2.7250	3.7783	2.7048	2.1500	3.0528	2.7399	2.7277	3.7927
C8	4.2114	4.7876	5.0117	4.1273	3.0745	3.7370	2.8593		1.0918	1.0925	1.5412	2.1961	2.2657	2.1641	3.0760	1.5411	2.2673	2.1954
H9	5.2502	5.7759	6.0792	5.0809	4.1547	4.7849	3.9361	1.0918		1.7689	2.2648	2.4924	2.9602	3.1055	3.8622	2.2650	2.9642	2.4921
H10	4.2503	5.0253	4.8578	4.1621	3.1084	3.7672	2.5118	1.0925	1.7689		2.1969	3.0672	2.4936	2.7225	3.7765	2.1965	2.4946	3.0665
C11	3.2413	3.6874	4.1967	2.9514	2.5762	3.4883	2.7250	1.5412	2.2648	2.1969		1.0926	1.0936	1.5484	2.2471	2.1515	3.0924	2.7110
H12	3.9537	4.1666	4.9874	3.5835	3.4672	4.3105	3.7783	2.1961	2.4924	3.0672	1.0926		1.7716	2.2032	2.4544	2.7117	3.7786	2.8620
H13	3.0041	3.6153	3.8490	2.3969	2.7435	3.8067	2.7048	2.2657	2.9602	2.4936	1.0936	1.7716		2.2690	2.9573	3.0936	3.8906	3.7785
C14	2.5429	2.8154	3.4941	2.8086	1.5227	2.1438	2.1500	2.1641	3.1055	2.7225	1.5484	2.2032	2.2690		1.0953	1.5464	2.2627	2.2011
H15	2.7504	2.5755	3.7620	3.0954	2.1476	2.5061	3.0528	3.0760	3.8622	3.7765	2.2471	2.4544	2.9573	1.0953		2.2469	2.9529	2.4540
C16	3.9282	4.2846	4.7362	4.2183	2.5685	2.8336	2.7399	1.5411	2.2650	2.1965	2.1515	2.7117	3.0936	1.5464	2.2469		1.0936	1.0926
H17	4.2294	4.6509	4.8456	4.7048	2.7249	2.6399	2.7277	2.2673	2.9642	2.4946	3.0924	3.7786	3.8906	2.2627	2.9529	1.0936		1.7737
H18	4.7100	4.8679	5.5936	4.9926	3.4597	3.6160	3.7927	2.1954	2.4921	3.0665	2.7110	2.8620	3.7785	2.2011	2.4540	1.0926	1.7737

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.611	C1	C5	H7	109.713
C1	C5	C14	113.242	H2	C1	H3	107.714
H2	C1	H4	107.437	H2	C1	C5	110.999
H3	C1	H4	107.563	H3	C1	C5	111.560
H4	C1	C5	111.371	C5	C14	C11	114.035
C5	C14	H15	109.146	C5	C14	C16	113.625
H6	C5	H7	106.027	H6	C5	C14	108.784
H7	C5	C14	109.206	C8	C11	H12	111.854
C8	C11	H13	117.608	C8	C11	C14	88.924
C8	C16	C14	89.002	C8	C16	H17	117.761
C8	C16	H18	111.808	H9	C8	H10	108.162
H9	C8	C11	117.649	H9	C8	C16	117.685
H10	C8	C11	111.926	H10	C8	C16	111.905
C11	C8	C16	88.536	C11	C14	H15	115.348
C11	C14	C16	88.082	H12	C11	H13	108.263
H12	C11	C14	111.909	H13	C11	C14	117.325
C14	C16	H17	116.938	C14	C16	H18	111.885
H15	C14	C16	115.480	H17	C16	H18	108.450

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.361
2	H	0.118
3	H	0.118
4	H	0.119
5	C	-0.209
6	H	0.114
7	H	0.106
8	C	-0.233
9	H	0.112
10	H	0.120
11	C	-0.221
12	H	0.117
13	H	0.108
14	C	-0.112
15	H	0.101
16	C	-0.222
17	H	0.108
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
	0.000	-0.028	0.037	0.047
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.695	-0.279	-0.481
y	-0.279	-39.782	0.010
z	-0.481	0.010	-38.921

Traceless
	x	y	z
x	-0.343	-0.279	-0.481
y	-0.279	-0.474	0.010
z	-0.481	0.010	0.817

Polar
3z²-r²	1.634
x²-y²	0.087
xy	-0.279
xz	-0.481
yz	0.010

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

	x	y	z
x	10.285	-0.016	-0.036
y	-0.016	8.832	0.029
z	-0.036	0.029	8.433

<r²> (average value of r²) Å²

<r²>	191.147
(<r²>)^1/2	13.826

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)