CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-235.591226
Energy at 298.15K	-235.604351
HF Energy	-235.591226
Nuclear repulsion energy	249.215369

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	3027	2991	7.70
2	A	3024	2987	32.43
3	A	3021	2985	20.69
4	A	2978	2942	24.65
5	A	2954	2919	26.83
6	A	2941	2906	0.50
7	A	1447	1430	5.59
8	A	1444	1426	0.82
9	A	1442	1425	2.64
10	A	1357	1340	3.74
11	A	1340	1324	3.79
12	A	1237	1222	0.30
13	A	1203	1189	1.04
14	A	1186	1171	1.00
15	A	1151	1137	0.13
16	A	1109	1095	0.19
17	A	1088	1075	2.36
18	A	934	923	0.76
19	A	881	870	1.06
20	A	868	857	1.14
21	A	741	732	0.04
22	A	461	455	0.01
23	A	245	242	0.00
24	A	206	204	0.01
25	A	121	119	0.00
26	B	3040	3004	73.18
27	B	3023	2987	49.17
28	B	3022	2985	20.12
29	B	2978	2942	62.39
30	B	2955	2920	39.02
31	B	2952	2917	22.84
32	B	1444	1426	15.72
33	B	1441	1424	4.09
34	B	1428	1411	2.14
35	B	1352	1336	7.27
36	B	1307	1291	4.39
37	B	1232	1217	2.33
38	B	1213	1199	0.28
39	B	1139	1125	0.53
40	B	1079	1066	0.86
41	B	953	941	3.37
42	B	934	922	2.16
43	B	874	863	0.29
44	B	761	752	0.32
45	B	569	562	1.69
46	B	361	357	0.05
47	B	296	292	0.02
48	B	222	220	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35490.4 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 35060.9 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
0.14953	0.11052	0.07128

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.129	0.768	-0.172
C2	0.129	-0.768	-0.172
C3	0.129	0.765	1.360
C4	-0.129	-0.765	1.360
C5	0.706	1.666	-1.071
C6	-0.706	-1.666	-1.071
H7	-1.201	0.946	-0.360
H8	1.201	-0.946	-0.360
H9	1.180	0.999	1.584
H10	-0.511	1.396	1.989
H11	-1.180	-0.999	1.584
H12	0.511	-1.396	1.989
H13	1.780	1.508	-0.890
H14	0.511	1.463	-2.135
H15	0.488	2.729	-0.890
H16	-1.780	-1.508	-0.890
H17	-0.511	-1.463	-2.135
H18	-0.488	-2.729	-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		1.5572	1.5533	2.1666	1.5214	2.6581	1.1023	2.1775	2.2026	2.2826	2.7032	3.1244	2.1701	2.1784	2.1779	2.9016	2.9956	3.5876
C2	1.5572		2.1666	1.5533	2.6581	1.5214	2.1775	1.1023	2.7032	3.1244	2.2026	2.2826	2.9016	2.9956	3.5876	2.1701	2.1784	2.1779
C3	1.5533	2.1666		1.5513	2.6562	3.5380	2.1816	2.6517	1.0994	1.0977	2.2077	2.2827	2.8876	3.5837	3.0082	3.7246	4.1931	4.2012
C4	2.1666	1.5533	1.5513		3.5380	2.6562	2.6517	2.1816	2.2077	2.2827	1.0994	1.0977	3.7246	4.1931	4.2012	2.8876	3.5837	3.0082
C5	1.5214	2.6581	2.6562	3.5380		3.6192	2.1593	2.7518	2.7788	3.3049	4.2084	4.3336	1.1000	1.1001	1.0998	4.0360	3.5216	4.5578
C6	2.6581	1.5214	3.5380	2.6562	3.6192		2.7518	2.1593	4.2084	4.3336	2.7788	3.3049	4.0360	3.5216	4.5578	1.1000	1.1001	1.0998
H7	1.1023	2.1775	2.1816	2.6517	2.1593	2.7518		3.0572	3.0742	2.4893	2.7498	3.7328	3.0793	2.5191	2.5126	2.5764	3.0705	3.7805
H8	2.1775	1.1023	2.6517	2.1816	2.7518	2.1593	3.0572		2.7498	3.7328	3.0742	2.4893	2.5764	3.0705	3.7805	3.0793	2.5191	2.5126
H9	2.2026	2.7032	1.0994	2.2077	2.7788	4.2084	3.0742	2.7498		1.7837	3.0914	2.5188	2.5966	3.8071	3.0978	4.6006	4.7693	4.7749
H10	2.2826	3.1244	1.0977	2.2827	3.3049	4.3336	2.4893	3.7328	1.7837		2.5188	2.9732	3.6814	4.2490	3.3269	4.2817	5.0178	5.0305
H11	2.7032	2.2026	2.2077	1.0994	4.2084	2.7788	2.7498	3.0742	3.0914	2.5188		1.7837	4.6006	4.7693	4.7749	2.5966	3.8071	3.0978
H12	3.1244	2.2826	2.2827	1.0977	4.3336	3.3049	3.7328	2.4893	2.5188	2.9732	1.7837		4.2817	5.0178	5.0305	3.6814	4.2490	3.3269
H13	2.1701	2.9016	2.8876	3.7246	1.1000	4.0360	3.0793	2.5764	2.5966	3.6814	4.6006	4.2817		1.7782	1.7772	4.6657	3.9524	4.8057
H14	2.1784	2.9956	3.5837	4.1931	1.1001	3.5216	2.5191	3.0705	3.8071	4.2490	4.7693	5.0178	1.7782		1.7750	3.9524	3.0988	4.4850
H15	2.1779	3.5876	3.0082	4.2012	1.0998	4.5578	2.5126	3.7805	3.0978	3.3269	4.7749	5.0305	1.7772	1.7750		4.8057	4.4850	5.5441
H16	2.9016	2.1701	3.7246	2.8876	4.0360	1.1000	2.5764	3.0793	4.6006	4.2817	2.5966	3.6814	4.6657	3.9524	4.8057		1.7782	1.7772
H17	2.9956	2.1784	4.1931	3.5837	3.5216	1.1001	3.0705	2.5191	4.7693	5.0178	3.8071	4.2490	3.9524	3.0988	4.4850	1.7782		1.7750
H18	3.5876	2.1779	4.2012	3.0082	4.5578	1.0998	3.7805	2.5126	4.7749	5.0305	3.0978	3.3269	4.8057	4.4850	5.5441	1.7772	1.7750

picture of (1R,2R)-1,2-dimethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	88.305	C1	C2	C6	119.401
C1	C2	H8	108.716	C1	C3	C4	88.516
C1	C3	H9	111.112	C1	C3	H10	117.845
C1	C5	H13	110.726	C1	C5	H14	111.384
C1	C5	H15	111.364	C2	C1	C3	88.305
C2	C1	C5	119.401	C2	C1	H7	108.716
C2	C4	C3	88.516	C2	C4	H11	111.112
C2	C4	H12	117.845	C2	C6	H16	110.726
C2	C6	H17	111.384	C2	C6	H18	111.364
C3	C1	C5	119.510	C3	C1	H7	109.300
C3	C4	H11	111.657	C3	C4	H12	118.006
C4	C2	C6	119.510	C4	C2	H8	109.300
C4	C3	H9	111.657	C4	C3	H10	118.006
C5	C1	H7	109.737	C6	C2	H8	109.737
H9	C3	H10	108.558	H11	C4	H12	108.558
H13	C5	H14	107.843	H13	C5	H15	107.777
H14	C5	H15	107.579	H16	C6	H17	107.843
H16	C6	H18	107.777	H17	C6	H18	107.579

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.045
2	C	0.045
3	C	-0.118
4	C	-0.118
5	C	-0.263
6	C	-0.263
7	H	0.026
8	H	0.026
9	H	0.043
10	H	0.055
11	H	0.043
12	H	0.055
13	H	0.063
14	H	0.074
15	H	0.076
16	H	0.063
17	H	0.074
18	H	0.076

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

	x	y	z	Total
	0.000	0.000	-0.104	0.104
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.014	-0.557	0.000
y	-0.557	-41.037	0.000
z	0.000	0.000	-41.258

Traceless
	x	y	z
x	1.134	-0.557	0.000
y	-0.557	-0.401	0.000
z	0.000	0.000	-0.732

Polar
3z²-r²	-1.465
x²-y²	1.023
xy	-0.557
xz	0.000
yz	0.000

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

	x	y	z
x	9.950	0.646	0.000
y	0.646	11.763	0.000
z	0.000	0.000	11.484

<r²> (average value of r²) Å²

<r²>	185.820
(<r²>)^1/2	13.632

All results from a given calculation for C₆H₁₂ ((1R,2R)-1,2-dimethylcyclobutane)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

	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 C6H12 ((1R,2R)-1,2-dimethylcyclobutane)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₂ ((1R,2R)-1,2-dimethylcyclobutane)