CCCBDB calculation results Page

using model chemistry: B97D3/6-31G*

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 B97D3/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-235.689575
Energy at 298.15K	-235.702903
HF Energy	-235.689575
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3013	95.77
2	A'	3054	2994	54.32
3	A'	3050	2990	29.71
4	A'	3044	2984	12.69
5	A'	3017	2957	34.95
6	A'	3003	2944	14.51
7	A'	2978	2919	40.29
8	A'	2971	2913	38.27
9	A'	1512	1482	1.44
10	A'	1505	1475	1.18
11	A'	1495	1465	4.41
12	A'	1482	1453	0.05
13	A'	1416	1389	0.39
14	A'	1398	1371	4.60
15	A'	1304	1279	4.63
16	A'	1285	1259	3.75
17	A'	1221	1197	3.32
18	A'	1195	1172	0.39
19	A'	999	979	0.53
20	A'	976	957	0.23
21	A'	943	925	0.29
22	A'	909	891	0.24
23	A'	861	844	0.20
24	A'	703	689	1.18
25	A'	597	585	1.13
26	A'	397	389	0.38
27	A'	349	342	0.02
28	A'	151	148	0.01
29	A"	3053	2993	28.72
30	A"	3048	2988	47.49
31	A"	3040	2981	12.29
32	A"	2998	2939	91.65
33	A"	1510	1481	5.25
34	A"	1486	1457	0.09
35	A"	1478	1449	1.24
36	A"	1263	1238	0.02
37	A"	1243	1218	0.16
38	A"	1211	1187	0.08
39	A"	1171	1148	2.60
40	A"	1082	1061	0.04
41	A"	981	962	0.01
42	A"	934	916	1.28
43	A"	866	849	0.02
44	A"	784	768	0.24
45	A"	384	377	0.08
46	A"	301	295	0.02
47	A"	266	260	0.01
48	A"	221	216	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36101.4 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 35393.8 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 B97D3/6-31G*

A	B	C
0.16439	0.10224	0.09345

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.093	0.407	0.000
C2	0.344	-1.741	0.000
C3	-0.093	-0.721	1.087
C4	-0.093	-0.721	-1.087
C5	1.221	1.198	0.000
C6	-1.296	1.350	0.000
H7	1.430	-1.908	0.000
H8	-0.156	-2.719	0.000
H9	0.573	-0.578	1.951
H10	0.573	-0.578	-1.951
H11	-1.108	-0.925	1.458
H12	-1.108	-0.925	-1.458
H13	2.095	0.529	0.000
H14	-2.241	0.786	0.000
H15	1.291	1.842	-0.891
H16	1.291	1.842	0.891
H17	-1.290	2.000	0.890
H18	-1.290	2.000	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1922	1.5666	1.5666	1.5338	1.5280	2.7714	3.1270	2.2852	2.2852	2.2204	2.2204	2.1918	2.1813	2.1832	2.1832	2.1815	2.1815
C2	2.1922		1.5535	1.5535	3.0667	3.4986	1.0988	1.0985	2.2827	2.2827	2.2138	2.2138	2.8668	3.6150	3.8110	3.8110	4.1775	4.1775
C3	1.5666	1.5535		2.1743	2.5671	2.6297	2.2162	2.2758	1.1001	3.1137	1.1000	2.7476	2.7445	2.8402	3.5204	2.9188	2.9784	3.5694
C4	1.5666	1.5535	2.1743		2.5671	2.6297	2.2162	2.2758	3.1137	1.1001	2.7476	1.1000	2.7445	2.8402	2.9188	3.5204	3.5694	2.9784
C5	1.5338	3.0667	2.5671	2.5671		2.5219	3.1127	4.1518	2.7169	2.7169	3.4724	3.4724	1.1005	3.4871	1.1014	1.1014	2.7821	2.7821
C6	1.5280	3.4986	2.6297	2.6297	2.5219		4.2477	4.2254	3.3191	3.3191	2.7079	2.7079	3.4892	1.1007	2.7799	2.7799	1.1019	1.1019
H7	2.7714	1.0988	2.2162	2.2162	3.1127	4.2477		1.7812	2.5120	2.5120	3.0880	3.0880	2.5260	4.5536	3.8564	3.8564	4.8434	4.8434
H8	3.1270	1.0985	2.2758	2.2758	4.1518	4.2254	1.7812		2.9868	2.9868	2.5005	2.5005	3.9517	4.0784	4.8668	4.8668	4.9339	4.9339
H9	2.2852	2.2827	1.1001	3.1137	2.7169	3.3191	2.5120	2.9868		3.9023	1.7861	3.8168	2.7112	3.6861	3.8012	2.7378	3.3528	4.2645
H10	2.2852	2.2827	3.1137	1.1001	2.7169	3.3191	2.5120	2.9868	3.9023		3.8168	1.7861	2.7112	3.6861	2.7378	3.8012	4.2645	3.3528
H11	2.2204	2.2138	1.1000	2.7476	3.4724	2.7079	3.0880	2.5005	1.7861	3.8168		2.9156	3.8081	2.5168	4.3503	3.7054	2.9844	3.7544
H12	2.2204	2.2138	2.7476	1.1000	3.4724	2.7079	3.0880	2.5005	3.8168	1.7861	2.9156		3.8081	2.5168	3.7054	4.3503	3.7544	2.9844
H13	2.1918	2.8668	2.7445	2.7445	1.1005	3.4892	2.5260	3.9517	2.7112	2.7112	3.8081	3.8081		4.3442	1.7787	1.7787	3.7965	3.7965
H14	2.1813	3.6150	2.8402	2.8402	3.4871	1.1007	4.5536	4.0784	3.6861	3.6861	2.5168	2.5168	4.3442		3.7928	3.7928	1.7806	1.7806
H15	2.1832	3.8110	3.5204	2.9188	1.1014	2.7799	3.8564	4.8668	3.8012	2.7378	4.3503	3.7054	1.7787	3.7928		1.7819	3.1394	2.5855
H16	2.1832	3.8110	2.9188	3.5204	1.1014	2.7799	3.8564	4.8668	2.7378	3.8012	3.7054	4.3503	1.7787	3.7928	1.7819		2.5855	3.1394
H17	2.1815	4.1775	2.9784	3.5694	2.7821	1.1019	4.8434	4.9339	3.3528	4.2645	2.9844	3.7544	3.7965	1.7806	3.1394	2.5855		1.7796
H18	2.1815	4.1775	3.5694	2.9784	2.7821	1.1019	4.8434	4.9339	4.2645	3.3528	3.7544	2.9844	3.7965	1.7806	2.5855	3.1394	1.7796

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	89.267	C1	C3	H9	116.859
C1	C3	H11	111.550	C1	C4	C2	89.267
C1	C4	H10	116.859	C1	C4	H12	111.550
C1	C5	H13	111.555	C1	C5	H15	110.817
C1	C5	H16	110.817	C1	C6	H14	111.116
C1	C6	H17	111.055	C1	C6	H18	111.055
C2	C3	H9	117.665	C2	C3	H11	111.949
C2	C4	H10	117.665	C2	C4	H12	111.949
C3	C1	C4	87.883	C3	C1	C5	111.779
C3	C1	C6	116.362	C3	C2	C4	88.818
C3	C2	H7	112.208	C3	C2	H8	117.176
C4	C1	C5	111.779	C4	C1	C6	116.362
C4	C2	H7	112.208	C4	C2	H8	117.176
C5	C1	C6	110.910	H7	C2	H8	108.312
H9	C3	H11	108.547	H10	C4	H12	108.547
H13	C5	H15	107.764	H13	C5	H16	107.764
H14	C6	H17	107.879	H14	C6	H18	107.879
H15	C5	H16	107.974	H17	C6	H18	107.703

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.114
2	C	-0.290
3	C	-0.285
4	C	-0.285
5	C	-0.467
6	C	-0.467
7	H	0.143
8	H	0.139
9	H	0.135
10	H	0.135
11	H	0.135
12	H	0.135
13	H	0.145
14	H	0.140
15	H	0.143
16	H	0.143
17	H	0.143
18	H	0.143

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

	x	y	z	Total
	-0.003	0.017	0.000	0.017
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.307	0.285	0.000
y	0.285	-40.123	0.000
z	0.000	0.000	-39.884

Traceless
	x	y	z
x	0.697	0.285	0.000
y	0.285	-0.528	0.000
z	0.000	0.000	-0.169

Polar
3z²-r²	-0.338
x²-y²	0.816
xy	0.285
xz	0.000
yz	0.000

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

	x	y	z
x	9.075	-0.087	0.000
y	-0.087	9.860	0.000
z	0.000	0.000	8.917

<r²> (average value of r²) Å²

<r²>	169.244
(<r²>)^1/2	13.009

	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: B97D3/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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