CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-234.512937
Energy at 298.15K	-234.526553
Nuclear repulsion energy	247.964739

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3042	48.25
2	A	3166	3022	4.63
3	A	3158	3015	12.38
4	A	3144	3001	42.03
5	A	3143	3000	30.46
6	A	3124	2982	2.86
7	A	3116	2975	52.39
8	A	3105	2964	16.31
9	A	3103	2962	41.11
10	A	3091	2951	2.99
11	A	3068	2929	21.44
12	A	3059	2920	18.25
13	A	1571	1500	7.71
14	A	1569	1497	9.82
15	A	1555	1484	4.42
16	A	1545	1474	1.88
17	A	1530	1461	3.35
18	A	1521	1452	8.09
19	A	1462	1395	11.18
20	A	1407	1344	0.31
21	A	1375	1312	2.11
22	A	1346	1285	0.24
23	A	1301	1242	1.81
24	A	1297	1238	5.08
25	A	1291	1233	1.61
26	A	1277	1219	1.16
27	A	1271	1213	2.14
28	A	1203	1148	0.60
29	A	1201	1146	1.28
30	A	1163	1110	2.29
31	A	1089	1039	0.38
32	A	1059	1011	1.89
33	A	1028	981	4.24
34	A	1005	959	2.07
35	A	956	912	1.04
36	A	928	886	3.39
37	A	923	881	0.83
38	A	882	842	1.74
39	A	839	801	0.79
40	A	783	747	1.74
41	A	774	739	2.67
42	A	687	656	5.06
43	A	436	416	0.33
44	A	365	348	0.17
45	A	252	240	0.10
46	A	222	212	0.08
47	A	146	140	0.01
48	A	123	117	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37419.8 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 35720.9 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 mPW1PW91/3-21G

A	B	C
0.23502	0.07820	0.06930

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.396	0.262	-0.052
H2	2.752	0.072	0.966
H3	3.206	0.023	-0.749
H4	2.174	1.331	-0.141
C5	1.144	-0.578	-0.347
H6	1.389	-1.644	-0.251
H7	0.820	-0.412	-1.383
C8	-1.801	0.343	-0.540
H9	-2.832	0.658	-0.375
H10	-1.592	0.308	-1.611
C11	-0.692	1.126	0.243
H12	-1.100	1.617	1.130
H13	-0.089	1.833	-0.331
C14	-0.011	-0.244	0.595
H15	0.296	-0.368	1.637
C16	-1.341	-0.969	0.183
H17	-1.228	-1.862	-0.435
H18	-1.968	-1.190	1.051

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0957	1.0950	1.0953	1.5361	2.1655	2.1702	4.2258	5.2531	4.2818	3.2203	3.9312	2.9529	2.5437	2.7681	3.9412	4.2177	4.7294
H2	1.0957		1.7751	1.7733	2.1753	2.5072	3.0800	4.8028	5.7724	5.0561	3.6734	4.1530	3.5850	2.8056	2.5834	4.2944	4.6408	4.8857
H3	1.0950	1.7751		1.7736	2.1852	2.5164	2.5074	5.0218	6.0834	4.8833	4.1712	4.9613	3.7829	3.4972	3.7838	4.7464	4.8284	5.6108
H4	1.0953	1.7733	1.7736		2.1791	3.0795	2.5332	4.1158	5.0572	4.1706	2.8996	3.5237	2.3262	2.7930	3.0948	4.2131	4.6753	4.9933
C5	1.5361	2.1753	2.1852	2.1791		1.0983	1.0983	3.0915	4.1640	3.1412	2.5736	3.4695	2.7079	1.5279	2.1686	2.5707	2.6986	3.4661
H6	2.1655	2.5072	2.5164	3.0795	1.0983		1.7675	3.7687	4.8093	3.8135	3.4996	4.3289	3.7789	2.1532	2.5278	2.8450	2.6315	3.6287
H7	2.1702	3.0800	2.5074	2.5332	1.0983	1.7675		2.8548	3.9370	2.5271	2.7012	3.7578	2.6407	2.1524	3.0662	2.7265	2.6826	3.7819
C8	4.2258	4.8028	5.0218	4.1158	3.0915	3.7687	2.8548		1.0910	1.0923	1.5669	2.2149	2.2793	2.1987	3.1051	1.5667	2.2807	2.2151
H9	5.2531	5.7724	6.0834	5.0572	4.1640	4.8093	3.9370	1.0910		1.7861	2.2761	2.4876	2.9847	3.1162	3.8583	2.2762	2.9881	2.4885
H10	4.2818	5.0561	4.8833	4.1706	3.1412	3.8135	2.5271	1.0923	1.7861		2.2173	3.0777	2.4948	2.7694	3.8176	2.2167	2.4954	3.0777
C11	3.2203	3.6734	4.1712	2.8996	2.5736	3.4996	2.7012	1.5669	2.2761	2.2173		1.0930	1.0922	1.5697	2.2698	2.1932	3.1103	2.7642
H12	3.9312	4.1530	4.9613	3.5237	3.4695	4.3289	3.7578	2.2149	2.4876	3.0777	1.0930		1.7891	2.2219	2.4794	2.7645	3.8176	2.9395
H13	2.9529	3.5850	3.7829	2.3262	2.7079	3.7789	2.6407	2.2793	2.9847	2.4948	1.0922	1.7891		2.2752	2.9774	3.1111	3.8680	3.8176
C14	2.5437	2.8056	3.4972	2.7930	1.5279	2.1532	2.1524	2.1987	3.1162	2.7694	1.5697	2.2219	2.2752		1.0939	1.5688	2.2710	2.2202
H15	2.7681	2.5834	3.7838	3.0948	2.1686	2.5278	3.0662	3.1051	3.8583	3.8176	2.2698	2.4794	2.9774	1.0939		2.2700	2.9744	2.4785
C16	3.9412	4.2944	4.7464	4.2131	2.5707	2.8450	2.7265	1.5667	2.2762	2.2167	2.1932	2.7645	3.1111	1.5688	2.2700		1.0925	1.0930
H17	4.2177	4.6408	4.8284	4.6753	2.6986	2.6315	2.6826	2.2807	2.9881	2.4954	3.1103	3.8176	3.8680	2.2710	2.9744	1.0925		1.7910
H18	4.7294	4.8857	5.6108	4.9933	3.4661	3.6287	3.7819	2.2151	2.4885	3.0777	2.7642	2.9395	3.8176	2.2202	2.4785	1.0930	1.7910

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.446	C1	C5	H7	109.818
C1	C5	C14	112.238	H2	C1	H3	108.254
H2	C1	H4	108.072	H2	C1	C5	110.368
H3	C1	H4	108.145	H3	C1	C5	111.199
H4	C1	C5	110.697	C5	C14	C11	112.364
C5	C14	H15	110.518	C5	C14	C16	112.227
H6	C5	H7	107.154	H6	C5	C14	109.055
H7	C5	C14	108.995	C8	C11	H12	111.510
C8	C11	H13	116.869	C8	C11	C14	89.011
C8	C16	C14	89.052	C8	C16	H17	116.989
C8	C16	H18	111.540	H9	C8	H10	109.792
H9	C8	C11	116.681	H9	C8	C16	116.713
H10	C8	C11	111.748	H10	C8	C16	111.719
C11	C8	C16	88.841	C11	C14	H15	115.739
C11	C14	C16	88.665	H12	C11	H13	109.918
H12	C11	C14	111.871	H13	C11	C14	116.305
C14	C16	H17	116.002	C14	C16	H18	111.803
H15	C14	C16	115.825	H17	C16	H18	110.064

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.625
2	H	0.210
3	H	0.211
4	H	0.213
5	C	-0.412
6	H	0.215
7	H	0.211
8	C	-0.436
9	H	0.212
10	H	0.221
11	C	-0.403
12	H	0.220
13	H	0.209
14	C	-0.273
15	H	0.206
16	C	-0.403
17	H	0.208
18	H	0.219

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

	x	y	z	Total
	0.016	-0.020	0.026	0.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.940	-0.230	-0.497
y	-0.230	-40.012	0.026
z	-0.497	0.026	-39.089

Traceless
	x	y	z
x	-0.390	-0.230	-0.497
y	-0.230	-0.498	0.026
z	-0.497	0.026	0.887

Polar
3z²-r²	1.775
x²-y²	0.072
xy	-0.230
xz	-0.497
yz	0.026

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	192.262
(<r²>)^1/2	13.866

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)