CCCBDB calculation results Page

using model chemistry: B3LYP/6-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

Conformer 1 (C2V)

Jump to S1C2

Vibrational Frequencies calculated at B3LYP/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-235.845322
Energy at 298.15K	-235.858719
Nuclear repulsion energy	254.027969

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3001	81.58
2	A'	3103	2980	48.21
3	A'	3101	2978	31.88
4	A'	3096	2973	9.29
5	A'	3073	2951	27.63
6	A'	3059	2938	11.99
7	A'	3035	2914	31.67
8	A'	3029	2909	29.61
9	A'	1541	1480	1.45
10	A'	1533	1472	1.76
11	A'	1522	1461	4.45
12	A'	1511	1451	0.02
13	A'	1447	1389	0.57
14	A'	1430	1373	5.58
15	A'	1332	1279	4.71
16	A'	1315	1263	2.85
17	A'	1246	1197	3.35
18	A'	1220	1172	0.39
19	A'	1016	975	0.49
20	A'	993	954	0.25
21	A'	959	921	0.30
22	A'	926	889	0.22
23	A'	873	839	0.23
24	A'	715	687	1.13
25	A'	608	584	1.05
26	A'	397	382	0.36
27	A'	349	335	0.01
28	A'	137	132	0.01
29	A"	3104	2981	19.46
30	A"	3098	2975	49.37
31	A"	3091	2968	7.77
32	A"	3054	2933	76.26
33	A"	1537	1476	5.31
34	A"	1515	1454	0.18
35	A"	1508	1448	1.82
36	A"	1294	1243	0.00
37	A"	1272	1222	0.20
38	A"	1239	1190	0.14
39	A"	1200	1152	2.68
40	A"	1101	1058	0.03
41	A"	1000	961	0.00
42	A"	950	912	1.27
43	A"	883	848	0.01
44	A"	798	766	0.19
45	A"	388	372	0.07
46	A"	303	291	0.02
47	A"	267	257	0.01
48	A"	226	217	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36757.9 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 35298.6 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*

A	B	C
0.16481	0.10225	0.09350

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.407	0.000
C2	0.330	-1.745	0.000
C3	-0.089	-0.720	1.086
C4	-0.089	-0.720	-1.086
C5	1.221	1.202	0.000
C6	-1.293	1.348	0.000
H7	1.408	-1.937	0.000
H8	-0.188	-2.709	0.000
H9	0.583	-0.584	1.941
H10	0.583	-0.584	-1.941
H11	-1.098	-0.915	1.469
H12	-1.098	-0.915	-1.469
H13	2.096	0.540	0.000
H14	-2.236	0.788	0.000
H15	1.291	1.844	-0.887
H16	1.291	1.844	0.887
H17	-1.288	1.997	0.886
H18	-1.288	1.997	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1926	1.5650	1.5650	1.5328	1.5274	2.7815	3.1179	2.2805	2.2805	2.2189	2.2189	2.1899	2.1801	2.1811	2.1811	2.1794	2.1794
C2	2.1926		1.5516	1.5516	3.0785	3.4928	1.0948	1.0944	2.2760	2.2760	2.2102	2.2102	2.8885	3.6059	3.8202	3.8202	4.1720	4.1720
C3	1.5650	1.5516		2.1725	2.5669	2.6272	2.2145	2.2691	1.0962	3.1039	1.0960	2.7540	2.7469	2.8393	3.5173	2.9186	2.9760	3.5645
C4	1.5650	1.5516	2.1725		2.5669	2.6272	2.2145	2.2691	3.1039	1.0962	2.7540	1.0960	2.7469	2.8393	2.9186	3.5173	3.5645	2.9760
C5	1.5328	3.0785	2.5669	2.5669		2.5182	3.1441	4.1570	2.7130	2.7130	3.4666	3.4666	1.0968	3.4819	1.0976	1.0976	2.7779	2.7779
C6	1.5274	3.4928	2.6272	2.6272	2.5182		4.2525	4.2051	3.3192	3.3192	2.7054	2.7054	3.4839	1.0968	2.7759	2.7759	1.0980	1.0980
H7	2.7815	1.0948	2.2145	2.2145	3.1441	4.2525		1.7726	2.5057	2.5057	3.0789	3.0789	2.5713	4.5503	3.8858	3.8858	4.8508	4.8508
H8	3.1179	1.0944	2.2691	2.2691	4.1570	4.2051	1.7726		2.9800	2.9800	2.4909	2.4909	3.9721	4.0534	4.8691	4.8691	4.9137	4.9137
H9	2.2805	2.2760	1.0962	3.1039	2.7130	3.3192	2.5057	2.9800		3.8817	1.7771	3.8163	2.7054	3.6875	3.7935	2.7396	3.3579	4.2605
H10	2.2805	2.2760	3.1039	1.0962	2.7130	3.3192	2.5057	2.9800	3.8817		3.8163	1.7771	2.7054	3.6875	2.7396	3.7935	4.2605	3.3579
H11	2.2189	2.2102	1.0960	2.7540	3.4666	2.7054	3.0789	2.4909	1.7771	3.8163		2.9383	3.8052	2.5214	4.3440	3.6957	2.9762	3.7501
H12	2.2189	2.2102	2.7540	1.0960	3.4666	2.7054	3.0789	2.4909	3.8163	1.7771	2.9383		3.8052	2.5214	3.6957	4.3440	3.7501	2.9762
H13	2.1899	2.8885	2.7469	2.7469	1.0968	3.4839	2.5713	3.9721	2.7054	2.7054	3.8052	3.8052		4.3394	1.7710	1.7710	3.7899	3.7899
H14	2.1801	3.6059	2.8393	2.8393	3.4819	1.0968	4.5503	4.0534	3.6875	3.6875	2.5214	2.5214	4.3394		3.7865	3.7865	1.7726	1.7726
H15	2.1811	3.8202	3.5173	2.9186	1.0976	2.7759	3.8858	4.8691	3.7935	2.7396	4.3440	3.6957	1.7710	3.7865		1.7738	3.1332	2.5836
H16	2.1811	3.8202	2.9186	3.5173	1.0976	2.7759	3.8858	4.8691	2.7396	3.7935	3.6957	4.3440	1.7710	3.7865	1.7738		2.5836	3.1332
H17	2.1794	4.1720	2.9760	3.5645	2.7779	1.0980	4.8508	4.9137	3.3579	4.2605	2.9762	3.7501	3.7899	1.7726	3.1332	2.5836		1.7716
H18	2.1794	4.1720	3.5645	2.9760	2.7779	1.0980	4.8508	4.9137	4.2605	3.3579	3.7501	2.9762	3.7899	1.7726	2.5836	3.1332	1.7716

picture of 1,1-dimethylcyclobutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	89.420	C1	C3	H9	116.857
C1	C3	H11	111.783	C1	C4	C2	89.420
C1	C4	H10	116.857	C1	C4	H12	111.783
C1	C5	H13	111.705	C1	C5	H15	110.948
C1	C5	H16	110.948	C1	C6	H14	111.299
C1	C6	H17	111.168	C1	C6	H18	111.168
C2	C3	H9	117.510	C2	C3	H11	112.035
C2	C4	H10	117.510	C2	C4	H12	112.035
C3	C1	C4	87.909	C3	C1	C5	111.910
C3	C1	C6	116.327	C3	C2	C4	88.866
C3	C2	H7	112.458	C3	C2	H8	117.030
C4	C1	C5	111.910	C4	C1	C6	116.327
C4	C2	H7	112.458	C4	C2	H8	117.030
C5	C1	C6	110.750	H7	C2	H8	108.132
H9	C3	H11	108.323	H10	C4	H12	108.323
H13	C5	H15	107.625	H13	C5	H16	107.625
H14	C6	H17	107.736	H14	C6	H18	107.736
H15	C5	H16	107.814	H17	C6	H18	107.556

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.128
2	C	-0.280
3	C	-0.280
4	C	-0.280
5	C	-0.456
6	C	-0.457
7	H	0.138
8	H	0.134
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.131
13	H	0.140
14	H	0.135
15	H	0.139
16	H	0.139
17	H	0.139
18	H	0.139

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

	x	y	z	Total
	-0.005	0.017	0.000	0.017
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.492	0.269	0.000
y	0.269	-40.272	0.000
z	0.000	0.000	-40.058

Traceless
	x	y	z
x	0.674	0.269	0.000
y	0.269	-0.497	0.000
z	0.000	0.000	-0.176

Polar
3z²-r²	-0.353
x²-y²	0.780
xy	0.269
xz	0.000
yz	0.000

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

	x	y	z
x	8.867	-0.076	0.000
y	-0.076	9.616	0.000
z	0.000	0.000	8.729

<r²> (average value of r²) Å²

<r²>	169.209
(<r²>)^1/2	13.008

	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 C4H6(CH3)2 (1,1-dimethylcyclobutane)

using model chemistry: B3LYP/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₄H₆(CH₃)₂ (1,1-dimethylcyclobutane)