CCCBDB calculation results Page

using model chemistry: PBEPBE/Def2TZVPP

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 PBEPBE/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-235.589452
Energy at 298.15K	-235.602696
HF Energy	-235.589452
Nuclear repulsion energy	254.272112

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3050	3013	64.72
2	A'	3029	2992	39.44
3	A'	3027	2990	25.95
4	A'	3021	2985	10.05
5	A'	2996	2960	33.31
6	A'	2980	2944	8.80
7	A'	2955	2919	33.20
8	A'	2950	2914	31.22
9	A'	1457	1439	2.96
10	A'	1451	1433	1.95
11	A'	1440	1423	5.92
12	A'	1428	1411	0.06
13	A'	1364	1347	2.63
14	A'	1347	1331	11.56
15	A'	1273	1258	4.39
16	A'	1253	1238	7.59
17	A'	1192	1178	0.80
18	A'	1166	1152	0.45
19	A'	985	973	0.23
20	A'	960	948	0.81
21	A'	923	912	0.34
22	A'	899	888	0.21
23	A'	846	836	0.08
24	A'	692	684	1.10
25	A'	588	581	1.28
26	A'	386	381	0.36
27	A'	338	334	0.00
28	A'	154	153	0.00
29	A"	3029	2992	14.96
30	A"	3021	2985	44.30
31	A"	3016	2980	6.41
32	A"	2975	2939	79.09
33	A"	1453	1436	8.10
34	A"	1430	1413	0.43
35	A"	1423	1406	5.13
36	A"	1229	1214	0.33
37	A"	1210	1195	0.16
38	A"	1182	1168	0.00
39	A"	1141	1127	2.42
40	A"	1051	1038	0.03
41	A"	953	941	0.02
42	A"	926	915	1.71
43	A"	853	843	0.07
44	A"	765	756	0.14
45	A"	375	371	0.04
46	A"	292	289	0.01
47	A"	257	254	0.01
48	A"	219	216	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35474.6 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 35045.3 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 PBEPBE/Def2TZVPP

A	B	C
0.16532	0.10265	0.09384

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.107	0.403	0.000
C2	0.416	-1.742	0.000
C3	-0.107	-0.688	1.124
C4	-0.107	-0.688	-1.124
C5	1.122	1.314	0.000
C6	-1.283	1.381	0.000
H7	1.349	-2.304	0.000
H8	-0.382	-2.481	0.000
H9	0.893	-0.962	1.464
H10	0.893	-0.962	-1.464
H11	-0.957	-1.357	1.141
H12	-0.957	-1.357	-1.141
H13	2.053	0.741	0.000
H14	-2.242	0.858	0.000
H15	1.128	1.954	-0.884
H16	1.128	1.954	0.884
H17	-1.255	2.021	0.883
H18	-1.255	2.021	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2072	1.5666	1.5666	1.5296	1.5296	3.0737	2.8974	2.2377	2.2377	2.2633	2.2633	2.1862	2.1833	2.1708	2.1708	2.1720	2.1720
C2	2.2072		1.6268	1.6268	3.1358	3.5545	1.0896	1.0882	1.7259	1.7259	1.8262	1.8262	2.9739	3.7179	3.8659	3.8659	4.2107	4.2107
C3	1.5666	1.6268		2.2484	2.6042	2.6320	2.4483	2.1343	1.0912	2.7883	1.0816	2.5105	2.8235	2.8660	3.5409	2.9266	2.9525	3.5622
C4	1.5666	1.6268	2.2484		2.6042	2.6320	2.4483	2.1343	2.7883	1.0912	2.5105	1.0816	2.8235	2.8660	2.9266	3.5409	3.5622	2.9525
C5	1.5296	3.1358	2.6042	2.6042		2.4061	3.6250	4.0823	2.7160	2.7160	3.5717	3.5717	1.0931	3.3949	1.0911	1.0911	2.6328	2.6328
C6	1.5296	3.5545	2.6320	2.6320	2.4061		4.5283	3.9658	3.5170	3.5170	2.9840	2.9840	3.3970	1.0922	2.6315	2.6315	1.0914	1.0914
H7	3.0737	1.0896	2.4483	2.4483	3.6250	4.5283		1.7400	2.0377	2.0377	2.7416	2.7416	3.1257	4.7849	4.3544	4.3544	5.1254	5.1254
H8	2.8974	1.0882	2.1343	2.1343	4.0823	3.9658	1.7400		2.4652	2.4652	1.7022	1.7022	4.0392	3.8225	4.7681	4.7681	4.6707	4.6707
H9	2.2377	1.7259	1.0912	2.7883	2.7160	3.5170	2.0377	2.4652		2.9284	1.9189	3.2198	2.5281	3.9099	3.7512	2.9828	3.7220	4.3619
H10	2.2377	1.7259	2.7883	1.0912	2.7160	3.5170	2.0377	2.4652	2.9284		3.2198	1.9189	2.5281	3.9099	2.9828	3.7512	4.3619	3.7220
H11	2.2633	1.8262	1.0816	2.5105	3.5717	2.9840	2.7416	1.7022	1.9189	3.2198		2.2829	3.8425	2.8038	4.4058	3.9214	3.4011	3.9497
H12	2.2633	1.8262	2.5105	1.0816	3.5717	2.9840	2.7416	1.7022	3.2198	1.9189	2.2829		3.8425	2.8038	3.9214	4.4058	3.9497	3.4011
H13	2.1862	2.9739	2.8235	2.8235	1.0931	3.3970	3.1257	4.0392	2.5281	2.5281	3.8425	3.8425		4.2968	1.7625	1.7625	3.6556	3.6556
H14	2.1833	3.7179	2.8660	2.8660	3.3949	1.0922	4.7849	3.8225	3.9099	3.9099	2.8038	2.8038	4.2968		3.6527	3.6527	1.7627	1.7627
H15	2.1708	3.8659	3.5409	2.9266	1.0911	2.6315	4.3544	4.7681	3.7512	2.9828	4.4058	3.9214	1.7625	3.6527		1.7670	2.9677	2.3845
H16	2.1708	3.8659	2.9266	3.5409	1.0911	2.6315	4.3544	4.7681	2.9828	3.7512	3.9214	4.4058	1.7625	3.6527	1.7670		2.3845	2.9677
H17	2.1720	4.2107	2.9525	3.5622	2.6328	1.0914	5.1254	4.6707	3.7220	4.3619	3.4011	3.9497	3.6556	1.7627	2.9677	2.3845		1.7665
H18	2.1720	4.2107	3.5622	2.9525	2.6328	1.0914	5.1254	4.6707	4.3619	3.7220	3.9497	3.4011	3.6556	1.7627	2.3845	2.9677	1.7665

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	87.425	C1	C3	H9	113.486
C1	C3	H11	116.237	C1	C4	C2	87.425
C1	C4	H10	113.486	C1	C4	H12	116.237
C1	C5	H13	111.863	C1	C5	H15	110.740
C1	C5	H16	110.740	C1	C6	H14	111.677
C1	C6	H17	110.819	C1	C6	H18	110.819
C2	C3	H9	76.008	C2	C3	H11	82.138
C2	C4	H10	76.008	C2	C4	H12	82.138
C3	C1	C4	91.710	C3	C1	C5	114.504
C3	C1	C6	116.435	C3	C2	C4	87.425
C3	C2	H7	127.556	C3	C2	H8	101.807
C4	C1	C5	114.504	C4	C1	C6	116.435
C4	C2	H7	127.556	C4	C2	H8	101.807
C5	C1	C6	103.720	H7	C2	H8	106.068
H9	C3	H11	124.044	H10	C4	H12	124.044
H13	C5	H15	107.600	H13	C5	H16	107.600
H14	C6	H17	107.657	H14	C6	H18	107.657
H15	C5	H16	108.140	H17	C6	H18	108.054

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.261
2	C	-0.094
3	C	-0.169
4	C	-0.169
5	C	-0.287
6	C	-0.268
7	H	0.051
8	H	0.052
9	H	0.056
10	H	0.056
11	H	0.045
12	H	0.045
13	H	0.076
14	H	0.064
15	H	0.070
16	H	0.070
17	H	0.070
18	H	0.070

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

	x	y	z	Total
	-0.011	0.028	0.000	0.030
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.340	0.344	0.000
y	0.344	-41.190	0.000
z	0.000	0.000	-40.987

Traceless
	x	y	z
x	0.748	0.344	0.000
y	0.344	-0.527	0.000
z	0.000	0.000	-0.222

Polar
3z²-r²	-0.443
x²-y²	0.850
xy	0.344
xz	0.000
yz	0.000

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

	x	y	z
x	10.659	-0.187	0.000
y	-0.187	11.753	0.000
z	0.000	0.000	10.546

<r²> (average value of r²) Å²

<r²>	169.305
(<r²>)^1/2	13.012

	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: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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