CCCBDB calculation results Page

using model chemistry: B97D3/cc-pVTZ

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/cc-pVTZ

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

Geometric Data calculated at B97D3/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-235.774699
Energy at 298.15K	-235.788048
HF Energy	-235.774699
Nuclear repulsion energy	254.535306

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3019	90.66
2	A'	3039	2996	49.41
3	A'	3036	2994	33.39
4	A'	3032	2989	11.75
5	A'	3008	2966	36.35
6	A'	2994	2952	12.69
7	A'	2967	2926	41.15
8	A'	2961	2919	37.19
9	A'	1482	1461	1.84
10	A'	1475	1454	1.64
11	A'	1465	1445	4.58
12	A'	1454	1434	0.07
13	A'	1389	1370	1.32
14	A'	1371	1352	7.38
15	A'	1287	1269	4.48
16	A'	1265	1247	5.15
17	A'	1207	1190	2.10
18	A'	1183	1166	0.53
19	A'	988	974	0.27
20	A'	966	952	0.41
21	A'	932	919	0.19
22	A'	898	886	0.15
23	A'	853	841	0.08
24	A'	697	687	1.02
25	A'	595	587	0.95
26	A'	396	391	0.37
27	A'	347	342	0.00
28	A'	148	146	0.00
29	A"	3042	2999	16.26
30	A"	3031	2989	57.44
31	A"	3024	2982	11.41
32	A"	2990	2948	96.60
33	A"	1480	1459	6.44
34	A"	1456	1436	0.26
35	A"	1450	1430	2.87
36	A"	1247	1229	0.12
37	A"	1230	1212	0.17
38	A"	1198	1182	0.00
39	A"	1155	1139	1.93
40	A"	1069	1054	0.03
41	A"	970	957	0.00
42	A"	921	908	1.45
43	A"	855	843	0.02
44	A"	776	765	0.11
45	A"	384	379	0.03
46	A"	300	295	0.01
47	A"	262	258	0.00
48	A"	220	217	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35777.3 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 35276.4 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 B97D3/cc-pVTZ

A	B	C
0.16542	0.10276	0.09398

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.092	0.407	0.000
C2	0.339	-1.738	0.000
C3	-0.092	-0.718	1.085
C4	-0.092	-0.718	-1.085
C5	1.218	1.195	0.000
C6	-1.291	1.346	0.000
H7	1.419	-1.911	0.000
H8	-0.164	-2.709	0.000
H9	0.574	-0.577	1.942
H10	0.574	-0.577	-1.942
H11	-1.102	-0.918	1.456
H12	-1.102	-0.918	-1.456
H13	2.088	0.529	0.000
H14	-2.232	0.784	0.000
H15	1.286	1.836	-0.887
H16	1.286	1.836	0.887
H17	-1.284	1.993	0.886
H18	-1.284	1.993	-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		2.1887	1.5632	1.5632	1.5289	1.5228	2.7675	3.1166	2.2764	2.2764	2.2132	2.2132	2.1830	2.1727	2.1745	2.1745	2.1725	2.1725
C2	2.1887		1.5504	1.5504	3.0625	3.4888	1.0935	1.0930	2.2750	2.2750	2.2072	2.2072	2.8631	3.6018	3.8027	3.8027	4.1645	4.1645
C3	1.5632	1.5504		2.1696	2.5603	2.6220	2.2099	2.2678	1.0946	3.1022	1.0947	2.7418	2.7356	2.8305	3.5090	2.9092	2.9682	3.5573
C4	1.5632	1.5504	2.1696		2.5603	2.6220	2.2099	2.2678	3.1022	1.0946	2.7418	1.0947	2.7356	2.8305	2.9092	3.5090	3.5573	2.9682
C5	1.5289	3.0625	2.5603	2.5603		2.5140	3.1130	4.1413	2.7065	2.7065	3.4600	3.4600	1.0954	3.4744	1.0965	1.0965	2.7718	2.7718
C6	1.5228	3.4888	2.6220	2.6220	2.5140		4.2373	4.2080	3.3084	3.3084	2.6986	2.6986	3.4763	1.0955	2.7698	2.7698	1.0970	1.0970
H7	2.7675	1.0935	2.2099	2.2099	3.1130	4.2373		1.7728	2.5032	2.5032	3.0763	3.0763	2.5301	4.5380	3.8532	3.8532	4.8306	4.8306
H8	3.1166	1.0930	2.2678	2.2678	4.1413	4.2080	1.7728		2.9766	2.9766	2.4911	2.4911	3.9436	4.0585	4.8522	4.8522	4.9133	4.9133
H9	2.2764	2.2750	1.0946	3.1022	2.7065	3.3084	2.5032	2.9766		3.8836	1.7782	3.8044	2.6988	3.6735	3.7856	2.7278	3.3421	4.2486
H10	2.2764	2.2750	3.1022	1.0946	2.7065	3.3084	2.5032	2.9766	3.8836		3.8044	1.7782	2.6988	3.6735	2.7278	3.7856	4.2486	3.3421
H11	2.2132	2.2072	1.0947	2.7418	3.4600	2.6986	3.0763	2.4911	1.7782	3.8044		2.9126	3.7934	2.5089	4.3339	3.6899	2.9720	3.7408
H12	2.2132	2.2072	2.7418	1.0947	3.4600	2.6986	3.0763	2.4911	3.8044	1.7782	2.9126		3.7934	2.5089	3.6899	4.3339	3.7408	2.9720
H13	2.1830	2.8631	2.7356	2.7356	1.0954	3.4763	2.5301	3.9436	2.6988	2.6988	3.7934	3.7934		4.3270	1.7713	1.7713	3.7812	3.7812
H14	2.1727	3.6018	2.8305	2.8305	3.4744	1.0955	4.5380	4.0585	3.6735	3.6735	2.5089	2.5089	4.3270		3.7778	3.7778	1.7731	1.7731
H15	2.1745	3.8027	3.5090	2.9092	1.0965	2.7698	3.8532	4.8522	3.7856	2.7278	4.3339	3.6899	1.7713	3.7778		1.7742	3.1267	2.5754
H16	2.1745	3.8027	2.9092	3.5090	1.0965	2.7698	3.8532	4.8522	2.7278	3.7856	3.6899	4.3339	1.7713	3.7778	1.7742		2.5754	3.1267
H17	2.1725	4.1645	2.9682	3.5573	2.7718	1.0970	4.8306	4.9133	3.3421	4.2486	2.9720	3.7408	3.7812	1.7731	3.1267	2.5754		1.7718
H18	2.1725	4.1645	3.5573	2.9682	2.7718	1.0970	4.8306	4.9133	4.2486	3.3421	3.7408	2.9720	3.7812	1.7731	2.5754	3.1267	1.7718

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	89.326	C1	C3	H9	116.752
C1	C3	H11	111.540	C1	C4	C2	89.326
C1	C4	H10	116.752	C1	C4	H12	111.540
C1	C5	H13	111.513	C1	C5	H15	110.763
C1	C5	H16	110.763	C1	C6	H14	111.103
C1	C6	H17	111.001	C1	C6	H18	111.001
C2	C3	H9	117.618	C2	C3	H11	111.962
C2	C4	H10	117.618	C2	C4	H12	111.962
C3	C1	C4	87.888	C3	C1	C5	111.785
C3	C1	C6	116.339	C3	C2	C4	88.803
C3	C2	H7	112.258	C3	C2	H8	117.116
C4	C1	C5	111.785	C4	C1	C6	116.339
C4	C2	H7	112.258	C4	C2	H8	117.116
C5	C1	C6	110.934	H7	C2	H8	108.344
H9	C3	H11	108.629	H10	C4	H12	108.629
H13	C5	H15	107.826	H13	C5	H16	107.826
H14	C6	H17	107.937	H14	C6	H18	107.937
H15	C5	H16	108.006	H17	C6	H18	107.716

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.184
2	C	-0.133
3	C	-0.140
4	C	-0.140
5	C	-0.283
6	C	-0.263
7	H	0.060
8	H	0.062
9	H	0.055
10	H	0.055
11	H	0.055
12	H	0.055
13	H	0.075
14	H	0.071
15	H	0.072
16	H	0.072
17	H	0.072
18	H	0.072

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

	x	y	z	Total
	-0.008	0.022	0.000	0.024
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.150	0.325	0.000
y	0.325	-41.003	0.000
z	0.000	0.000	-40.760

Traceless
	x	y	z
x	0.732	0.325	0.000
y	0.325	-0.548	0.000
z	0.000	0.000	-0.184

Polar
3z²-r²	-0.368
x²-y²	0.853
xy	0.325
xz	0.000
yz	0.000

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

	x	y	z
x	10.409	-0.164	0.000
y	-0.164	11.428	0.000
z	0.000	0.000	10.269

<r²> (average value of r²) Å²

<r²>	168.934
(<r²>)^1/2	12.997

	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/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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