CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-232.858157
Energy at 298.15K	-232.871066
Nuclear repulsion energy	240.818045

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3374	3122	5.85
2	A	3370	3118	7.69
3	A	3370	3118	6.55
4	A	3361	3109	0.65
5	A	3357	3106	0.82
6	A	3325	3076	4.06
7	A	3267	3023	4.37
8	A	3247	3004	4.05
9	A	3242	3000	1.30
10	A	3241	2998	7.92
11	A	3224	2982	6.28
12	A	3209	2969	3.96
13	A	1654	1531	1.78
14	A	1648	1524	3.15
15	A	1627	1505	0.31
16	A	1622	1501	0.22
17	A	1608	1488	0.24
18	A	1604	1484	0.03
19	A	1531	1416	0.20
20	A	1470	1360	0.25
21	A	1420	1314	10.07
22	A	1377	1274	0.69
23	A	1356	1254	1.57
24	A	1353	1252	3.57
25	A	1327	1227	0.40
26	A	1318	1220	0.01
27	A	1299	1202	0.02
28	A	1282	1186	0.05
29	A	1241	1148	0.18
30	A	1190	1101	0.74
31	A	1135	1050	0.51
32	A	1076	995	0.89
33	A	1048	970	0.21
34	A	1032	955	1.37
35	A	1014	938	0.16
36	A	991	917	1.01
37	A	987	913	2.07
38	A	892	825	0.37
39	A	834	771	3.85
40	A	820	758	1.28
41	A	786	727	1.08
42	A	678	627	1.92
43	A	408	378	0.27
44	A	385	357	0.08
45	A	231	214	0.05
46	A	197	182	0.05
47	A	100	93	0.00
48	A	80	74	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39103.1 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 36178.2 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 BLYP/STO-3G

A	B	C
0.25021	0.06987	0.06018

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.525	0.333	0.055
H2	2.726	0.317	1.146
H3	3.444	0.012	-0.474
H4	2.300	1.377	-0.241
C5	1.326	-0.616	-0.300
H6	1.586	-1.659	-0.011
H7	1.162	-0.609	-1.400
C8	-2.107	0.333	-0.137
H9	-2.787	0.558	0.711
H10	-2.668	0.437	-1.089
C11	-0.736	1.127	-0.052
H12	-0.710	1.976	0.662
H13	-0.383	1.476	-1.045
C14	-0.005	-0.208	0.424
H15	0.159	-0.198	1.525
C16	-1.320	-1.032	0.054
H17	-1.213	-1.600	-0.894
H18	-1.704	-1.710	0.844

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.1087	1.1089	1.1085	1.5701	2.2035	2.2053	4.6358	5.3567	5.3177	3.3577	3.6779	3.3124	2.6133	2.8355	4.0795	4.3134	4.7621
H2	1.1087		1.7977	1.7968	2.2187	2.5584	3.1283	5.0005	5.5355	5.8393	3.7519	3.8455	3.9761	2.8734	2.6459	4.4023	4.8321	4.8813
H3	1.1089	1.7977		1.7972	2.2166	2.5415	2.5404	5.5713	6.3667	6.1576	4.3474	4.7335	4.1378	3.5716	3.8518	4.9057	4.9462	5.5865
H4	1.1085	1.7968	1.7972		2.2196	3.1278	2.5657	4.5302	5.2395	5.1258	3.0519	3.1984	2.8025	2.8755	3.1913	4.3578	4.6504	5.1709
C5	1.5701	2.2187	2.2166	2.2196		1.1132	1.1124	3.5656	4.3952	4.2046	2.7116	3.4336	2.8023	1.5696	2.2068	2.7014	2.7865	3.4185
H6	2.2035	2.5584	2.5415	3.1278	1.1132		1.7925	4.1984	4.9565	4.8633	3.6277	4.3521	3.8441	2.1978	2.5566	2.9740	2.9356	3.4003
H7	2.2053	3.1283	2.5404	2.5657	1.1124	1.7925		3.6293	4.6277	3.9820	2.9041	3.7999	2.6190	2.2029	3.1201	2.9076	2.6228	3.8033
C8	4.6358	5.0005	5.5713	4.5302	3.5656	4.1984	3.6293		1.1097	1.1099	1.5869	2.3004	2.2594	2.2415	2.8595	1.5866	2.2599	2.3013
H9	5.3567	5.5355	6.3667	5.2395	4.3952	4.9565	4.6277	1.1097		1.8080	2.2611	2.5156	3.1153	2.8995	3.1482	2.2608	3.1159	2.5168
H10	5.3177	5.8393	6.1576	5.1258	4.2046	4.8633	3.9820	1.1099	1.8080		2.2980	3.0443	2.5096	3.1293	3.9017	2.2977	2.5105	3.0454
C11	3.3577	3.7519	4.3474	3.0519	2.7116	3.6277	2.9041	1.5869	2.2611	2.2980		1.1099	1.1101	1.5947	2.2459	2.2387	2.8932	3.1287
H12	3.6779	3.8455	4.7335	3.1984	3.4336	4.3521	3.7999	2.3004	2.5156	3.0443	1.1099		1.8092	2.3068	2.4946	3.1284	3.9318	3.8219
H13	3.3124	3.9761	4.1378	2.8025	2.8023	3.8441	2.6190	2.2594	3.1153	2.5096	1.1101	1.8092		2.2664	3.1147	2.8935	3.1890	3.9322
C14	2.6133	2.8734	3.5716	2.8755	1.5696	2.1978	2.2029	2.2415	2.8995	3.1293	1.5947	2.3068	2.2664		1.1132	1.5948	2.2654	2.3061
H15	2.8355	2.6459	3.8518	3.1913	2.2068	2.5566	3.1201	2.8595	3.1482	3.9017	2.2459	2.4946	3.1147	1.1132		2.2462	3.1140	2.4940
C16	4.0795	4.4023	4.9057	4.3578	2.7014	2.9740	2.9076	1.5866	2.2608	2.2977	2.2387	3.1284	2.8935	1.5948	2.2462		1.1101	1.1099
H17	4.3134	4.8321	4.9462	4.6504	2.7865	2.9356	2.6228	2.2599	3.1159	2.5105	2.8932	3.9318	3.1890	2.2654	3.1140	1.1101		1.8091
H18	4.7621	4.8813	5.5865	5.1709	3.4185	3.4003	3.8033	2.3013	2.5168	3.0454	3.1287	3.8219	3.9322	2.3061	2.4940	1.1099	1.8091

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.224	C1	C5	H7	109.414
C1	C5	C14	112.680	H2	C1	H3	108.315
H2	C1	H4	108.265	H2	C1	C5	110.659
H3	C1	H4	108.290	H3	C1	C5	110.486
H4	C1	C5	110.738	C5	C14	C11	117.947
C5	C14	H15	109.506	C5	C14	C16	117.227
H6	C5	H7	107.297	H6	C5	C14	108.823
H7	C5	C14	109.257	C8	C11	H12	115.958
C8	C11	H13	112.602	C8	C11	C14	89.586
C8	C16	C14	89.590	C8	C16	H17	112.666
C8	C16	H18	116.051	H9	C8	H10	109.089
H9	C8	C11	112.772	H9	C8	C16	112.767
H10	C8	C11	115.760	H10	C8	C16	115.755
C11	C8	C16	89.728	C11	C14	H15	110.815
C11	C14	C16	89.158	H12	C11	H13	109.161
H12	C11	C14	115.908	H13	C11	C14	112.609
C14	C16	H17	112.525	C14	C16	H18	115.836
H15	C14	C16	110.833	H17	C16	H18	109.158

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.212
2	H	0.069
3	H	0.070
4	H	0.070
5	C	-0.128
6	H	0.067
7	H	0.065
8	C	-0.134
9	H	0.067
10	H	0.065
11	C	-0.136
12	H	0.064
13	H	0.066
14	C	-0.051
15	H	0.063
16	C	-0.136
17	H	0.066
18	H	0.064

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

	x	y	z	Total
	0.061	-0.026	0.005	0.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.671	-0.130	-0.188
y	-0.130	-37.461	0.030
z	-0.188	0.030	-36.429

Traceless
	x	y	z
x	-0.726	-0.130	-0.188
y	-0.130	-0.410	0.030
z	-0.188	0.030	1.136

Polar
3z²-r²	2.273
x²-y²	-0.210
xy	-0.130
xz	-0.188
yz	0.030

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

	x	y	z
x	5.658	-0.008	-0.001
y	-0.008	4.814	-0.002
z	-0.001	-0.002	4.528

<r²> (average value of r²) Å²

<r²>	208.250
(<r²>)^1/2	14.431

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)