CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G**

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 mPW1PW91/6-31G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-235.809577
Energy at 298.15K	-235.823052
Nuclear repulsion energy	255.368696

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3007	64.22
2	A'	3141	2988	41.68
3	A'	3139	2987	24.04
4	A'	3133	2981	9.41
5	A'	3101	2950	32.03
6	A'	3084	2934	9.30
7	A'	3057	2908	29.10
8	A'	3052	2904	30.12
9	A'	1528	1454	2.10
10	A'	1519	1445	1.79
11	A'	1508	1434	5.71
12	A'	1494	1421	0.03
13	A'	1431	1362	1.86
14	A'	1418	1349	10.96
15	A'	1336	1271	6.53
16	A'	1324	1260	2.95
17	A'	1247	1187	1.42
18	A'	1219	1159	0.33
19	A'	1025	976	0.59
20	A'	1001	953	0.90
21	A'	961	914	0.54
22	A'	940	894	0.37
23	A'	882	839	0.30
24	A'	719	685	1.27
25	A'	609	579	1.55
26	A'	397	378	0.34
27	A'	349	332	0.03
28	A'	158	150	0.01
29	A"	3139	2987	23.25
30	A"	3136	2984	34.35
31	A"	3131	2979	7.59
32	A"	3080	2930	70.49
33	A"	1523	1449	6.45
34	A"	1498	1425	0.26
35	A"	1490	1418	3.33
36	A"	1293	1231	0.12
37	A"	1269	1207	0.39
38	A"	1237	1177	0.18
39	A"	1203	1144	3.41
40	A"	1099	1045	0.04
41	A"	994	946	0.02
42	A"	969	922	1.69
43	A"	896	852	0.06
44	A"	796	757	0.30
45	A"	387	369	0.11
46	A"	302	288	0.02
47	A"	270	257	0.01
48	A"	227	216	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36933.6 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 35142.3 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 mPW1PW91/6-31G**

A	B	C
0.16662	0.10357	0.09457

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.095	0.404	0.000
C2	0.351	-1.727	0.000
C3	-0.095	-0.717	1.078
C4	-0.095	-0.717	-1.078
C5	1.213	1.187	0.000
C6	-1.289	1.344	0.000
H7	1.432	-1.882	0.000
H8	-0.133	-2.706	0.000
H9	0.557	-0.575	1.945
H10	0.557	-0.575	-1.945
H11	-1.107	-0.927	1.437
H12	-1.107	-0.927	-1.437
H13	2.082	0.522	0.000
H14	-2.231	0.788	0.000
H15	1.285	1.828	-0.885
H16	1.285	1.828	0.885
H17	-1.282	1.991	0.884
H18	-1.282	1.991	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1768	1.5556	1.5556	1.5250	1.5197	2.7494	3.1099	2.2731	2.2731	2.2049	2.2049	2.1803	2.1702	2.1716	2.1716	2.1700	2.1700
C2	2.1768		1.5427	1.5427	3.0392	3.4814	1.0927	1.0920	2.2699	2.2699	2.1975	2.1975	2.8382	3.6042	3.7805	3.7805	4.1557	4.1557
C3	1.5556	1.5427		2.1563	2.5501	2.6151	2.2028	2.2621	1.0938	3.0960	1.0940	2.7192	2.7275	2.8269	3.4983	2.9020	2.9636	3.5488
C4	1.5556	1.5427	2.1563		2.5501	2.6151	2.2028	2.2621	3.0960	1.0938	2.7192	1.0940	2.7275	2.8269	2.9020	3.4983	3.5488	2.9636
C5	1.5250	3.0392	2.5501	2.5501		2.5070	3.0774	4.1194	2.7059	2.7059	3.4527	3.4527	1.0941	3.4673	1.0948	1.0948	2.7663	2.7663
C6	1.5197	3.4814	2.6151	2.6151	2.5070		4.2209	4.2118	3.2975	3.2975	2.6943	2.6943	3.4696	1.0941	2.7643	2.7643	1.0952	1.0952
H7	2.7494	1.0927	2.2028	2.2028	3.0774	4.2209		1.7689	2.5018	2.5018	3.0700	3.0700	2.4906	4.5333	3.8171	3.8171	4.8115	4.8115
H8	3.1099	1.0920	2.2621	2.2621	4.1194	4.2118	1.7689		2.9662	2.9662	2.4850	2.4850	3.9149	4.0753	4.8321	4.8321	4.9154	4.9154
H9	2.2731	2.2699	1.0938	3.0960	2.7059	3.2975	2.5018	2.9662		3.8904	1.7747	3.7855	2.7047	3.6623	3.7836	2.7258	3.3305	4.2389
H10	2.2731	2.2699	3.0960	1.0938	2.7059	3.2975	2.5018	2.9662	3.8904		3.7855	1.7747	2.7047	3.6623	2.7258	3.7836	4.2389	3.3305
H11	2.2049	2.1975	1.0940	2.7192	3.4527	2.6943	3.0700	2.4850	1.7747	3.7855		2.8740	3.7863	2.5043	4.3250	3.6904	2.9758	3.7330
H12	2.2049	2.1975	2.7192	1.0940	3.4527	2.6943	3.0700	2.4850	3.7855	1.7747	2.8740		3.7863	2.5043	3.6904	4.3250	3.7330	2.9758
H13	2.1803	2.8382	2.7275	2.7275	1.0941	3.4696	2.4906	3.9149	2.7047	2.7047	3.7863	3.7863		4.3211	1.7673	1.7673	3.7754	3.7754
H14	2.1702	3.6042	2.8269	2.8269	3.4673	1.0941	4.5333	4.0753	3.6623	3.6623	2.5043	2.5043	4.3211		3.7718	3.7718	1.7689	1.7689
H15	2.1716	3.7805	3.4983	2.9020	1.0948	2.7643	3.8171	4.8321	3.7836	2.7258	4.3250	3.6904	1.7673	3.7718		1.7698	3.1214	2.5720
H16	2.1716	3.7805	2.9020	3.4983	1.0948	2.7643	3.8171	4.8321	2.7258	3.7836	3.6904	4.3250	1.7673	3.7718	1.7698		2.5720	3.1214
H17	2.1700	4.1557	2.9636	3.5488	2.7663	1.0952	4.8115	4.9154	3.3305	4.2389	2.9758	3.7330	3.7754	1.7689	3.1214	2.5720		1.7674
H18	2.1700	4.1557	3.5488	2.9636	2.7663	1.0952	4.8115	4.9154	4.2389	3.3305	3.7330	2.9758	3.7754	1.7689	2.5720	3.1214	1.7674

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	89.269	C1	C3	H9	117.101
C1	C3	H11	111.450	C1	C4	C2	89.269
C1	C4	H10	117.101	C1	C4	H12	111.450
C1	C5	H13	111.643	C1	C5	H15	110.905
C1	C5	H16	110.905	C1	C6	H14	111.211
C1	C6	H17	111.128	C1	C6	H18	111.128
C2	C3	H9	117.834	C2	C3	H11	111.776
C2	C4	H10	117.834	C2	C4	H12	111.776
C3	C1	C4	87.749	C3	C1	C5	111.738
C3	C1	C6	116.494	C3	C2	C4	88.674
C3	C2	H7	112.279	C3	C2	H8	117.284
C4	C1	C5	111.738	C4	C1	C6	116.494
C4	C2	H7	112.279	C4	C2	H8	117.284
C5	C1	C6	110.852	H7	C2	H8	108.131
H9	C3	H11	108.421	H10	C4	H12	108.421
H13	C5	H15	107.681	H13	C5	H16	107.681
H14	C6	H17	107.806	H14	C6	H18	107.806
H15	C5	H16	107.859	H17	C6	H18	107.593

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.004
2	C	-0.263
3	C	-0.234
4	C	-0.234
5	C	-0.377
6	C	-0.381
7	H	0.131
8	H	0.124
9	H	0.120
10	H	0.120
11	H	0.123
12	H	0.123
13	H	0.125
14	H	0.121
15	H	0.127
16	H	0.127
17	H	0.126
18	H	0.126

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

	x	y	z	Total
	-0.010	0.030	0.000	0.032
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.067	0.281	0.000
y	0.281	-39.824	0.000
z	0.000	0.000	-39.656

Traceless
	x	y	z
x	0.673	0.281	0.000
y	0.281	-0.462	0.000
z	0.000	0.000	-0.211

Polar
3z²-r²	-0.422
x²-y²	0.757
xy	0.281
xz	0.000
yz	0.000

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

	x	y	z
x	8.942	-0.087	0.000
y	-0.087	9.685	0.000
z	0.000	0.000	8.790

<r²> (average value of r²) Å²

<r²>	167.299
(<r²>)^1/2	12.934

	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: mPW1PW91/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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