CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-234.253015
Energy at 298.15K	-234.266736
HF Energy	-234.253015
Nuclear repulsion energy	250.906816

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	2905	19.75
2	A	3199	2894	63.90
3	A	3197	2892	18.27
4	A	3175	2872	20.65
5	A	3147	2847	35.52
6	A	3137	2838	3.58
7	A	1630	1475	1.78
8	A	1611	1458	4.76
9	A	1610	1457	0.56
10	A	1541	1394	3.77
11	A	1516	1371	1.85
12	A	1409	1275	0.10
13	A	1374	1243	1.15
14	A	1334	1207	0.00
15	A	1290	1167	0.10
16	A	1220	1103	0.72
17	A	1199	1084	1.17
18	A	1009	913	1.23
19	A	976	883	0.31
20	A	955	863	0.29
21	A	807	730	0.02
22	A	512	463	0.01
23	A	270	244	0.00
24	A	218	197	0.00
25	A	141	128	0.00
26	B	3228	2920	135.85
27	B	3202	2896	75.55
28	B	3195	2890	47.35
29	B	3169	2867	74.16
30	B	3151	2850	19.42
31	B	3142	2842	43.34
32	B	1611	1457	9.05
33	B	1610	1456	7.01
34	B	1603	1450	1.46
35	B	1532	1386	5.05
36	B	1483	1341	3.48
37	B	1396	1263	1.94
38	B	1376	1245	0.08
39	B	1273	1152	0.89
40	B	1175	1063	1.16
41	B	1065	964	1.59
42	B	1037	938	0.98
43	B	961	870	0.47
44	B	837	757	0.04
45	B	635	574	1.35
46	B	396	358	0.01
47	B	330	298	0.00
48	B	239	216	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38665.9 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 34977.2 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 HF/daug-cc-pVTZ

A	B	C
0.15142	0.11158	0.07201

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.131	0.762	-0.169
C2	0.131	-0.762	-0.169
C3	0.131	0.760	1.352
C4	-0.131	-0.760	1.352
C5	0.696	1.662	-1.067
C6	-0.696	-1.662	-1.067
H7	-1.187	0.939	-0.350
H8	1.187	-0.939	-0.350
H9	1.167	0.986	1.575
H10	-0.499	1.383	1.974
H11	-1.167	-0.986	1.575
H12	0.499	-1.383	1.974
H13	1.757	1.508	-0.901
H14	0.492	1.467	-2.115
H15	0.480	2.708	-0.879
H16	-1.757	-1.508	-0.901
H17	-0.492	-1.467	-2.115
H18	-0.480	-2.708	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5465	1.5435	2.1518	1.5164	2.6459	1.0865	2.1598	2.1858	2.2611	2.6782	3.0965	2.1580	2.1613	2.1600	2.8868	2.9807	3.5596
C2	1.5465		2.1518	1.5435	2.6459	1.5164	2.1598	1.0865	2.6782	3.0965	2.1858	2.2611	2.8868	2.9807	3.5596	2.1580	2.1613	2.1600
C3	1.5435	2.1518		1.5420	2.6428	3.5213	2.1603	2.6268	1.0841	1.0822	2.1871	2.2609	2.8775	3.5568	2.9830	3.7125	4.1672	4.1690
C4	2.1518	1.5435	1.5420		3.5213	2.6428	2.6268	2.1603	2.1871	2.2609	1.0841	1.0822	3.7125	4.1672	4.1690	2.8775	3.5568	2.9830
C5	1.5164	2.6459	2.6428	3.5213		3.6033	2.1410	2.7422	2.7675	3.2791	4.1790	4.3073	1.0851	1.0854	1.0853	4.0118	3.5068	4.5295
C6	2.6459	1.5164	3.5213	2.6428	3.6033		2.7422	2.1410	4.1790	4.3073	2.7675	3.2791	4.0118	3.5068	4.5295	1.0851	1.0854	1.0853
H7	1.0865	2.1598	2.1603	2.6268	2.1410	2.7422		3.0278	3.0419	2.4639	2.7227	3.6925	3.0494	2.4930	2.4879	2.5722	3.0637	3.7532
H8	2.1598	1.0865	2.6268	2.1603	2.7422	2.1410	3.0278		2.7227	3.6925	3.0419	2.4639	2.5722	3.0637	3.7532	3.0494	2.4930	2.4879
H9	2.1858	2.6782	1.0841	2.1871	2.7675	4.1790	3.0419	2.7227		1.7587	3.0562	2.4932	2.5980	3.7820	3.0763	4.5720	4.7315	4.7315
H10	2.2611	3.0965	1.0822	2.2609	3.2791	4.3073	2.4639	3.6925	1.7587		2.4932	2.9397	3.6564	4.2081	3.2949	4.2662	4.9836	4.9877
H11	2.6782	2.1858	2.1871	1.0841	4.1790	2.7675	2.7227	3.0419	3.0562	2.4932		1.7587	4.5720	4.7315	4.7315	2.5980	3.7820	3.0763
H12	3.0965	2.2611	2.2609	1.0822	4.3073	3.2791	3.6925	2.4639	2.4932	2.9397	1.7587		4.2662	4.9836	4.9877	3.6564	4.2081	3.2949
H13	2.1580	2.8868	2.8775	3.7125	1.0851	4.0118	3.0494	2.5722	2.5980	3.6564	4.5720	4.2662		1.7541	1.7534	4.6314	3.9223	4.7732
H14	2.1613	2.9807	3.5568	4.1672	1.0854	3.5068	2.4930	3.0637	3.7820	4.2081	4.7315	4.9836	1.7541		1.7519	3.9223	3.0941	4.4613
H15	2.1600	3.5596	2.9830	4.1690	1.0853	4.5295	2.4879	3.7532	3.0763	3.2949	4.7315	4.9877	1.7534	1.7519		4.7732	4.4613	5.5012
H16	2.8868	2.1580	3.7125	2.8775	4.0118	1.0851	2.5722	3.0494	4.5720	4.2662	2.5980	3.6564	4.6314	3.9223	4.7732		1.7541	1.7534
H17	2.9807	2.1613	4.1672	3.5568	3.5068	1.0854	3.0637	2.4930	4.7315	4.9836	3.7820	4.2081	3.9223	3.0941	4.4613	1.7541		1.7519
H18	3.5596	2.1600	4.1690	2.9830	4.5295	1.0853	3.7532	2.4879	4.7315	4.9877	3.0763	3.2949	4.7732	4.4613	5.5012	1.7534	1.7519

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	88.272	C1	C2	C6	119.498
C1	C2	H8	108.976	C1	C3	C4	88.435
C1	C3	H9	111.381	C1	C3	H10	117.820
C1	C5	H13	111.011	C1	C5	H14	111.265
C1	C5	H15	111.163	C2	C1	C3	88.272
C2	C1	C5	119.498	C2	C1	H7	108.976
C2	C4	C3	88.435	C2	C4	H11	111.381
C2	C4	H12	117.820	C2	C6	H16	111.011
C2	C6	H17	111.265	C2	C6	H18	111.163
C3	C1	C5	119.468	C3	C1	H7	109.224
C3	C4	H11	111.589	C3	C4	H12	117.927
C4	C2	C6	119.468	C4	C2	H8	109.224
C4	C3	H9	111.589	C4	C3	H10	117.927
C5	C1	H7	109.579	C6	C2	H8	109.579
H9	C3	H10	108.550	H11	C4	H12	108.550
H13	C5	H14	107.833	H13	C5	H15	107.776
H14	C5	H15	107.627	H16	C6	H17	107.833
H16	C6	H18	107.776	H17	C6	H18	107.627

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.603
2	C	0.603
3	C	-1.152
4	C	-1.152
5	C	-1.551
6	C	-1.551
7	H	0.166
8	H	0.166
9	H	0.317
10	H	0.537
11	H	0.317
12	H	0.537
13	H	0.391
14	H	0.350
15	H	0.338
16	H	0.391
17	H	0.350
18	H	0.338

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	-0.064	0.064
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.769	-0.627	0.000
y	-0.627	-40.972	0.000
z	0.000	0.000	-41.124

Traceless
	x	y	z
x	1.280	-0.627	0.000
y	-0.627	-0.526	0.000
z	0.000	0.000	-0.754

Polar
3z²-r²	-1.507
x²-y²	1.204
xy	-0.627
xz	0.000
yz	0.000

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

	x	y	z
x	9.137	0.532	0.000
y	0.532	10.693	0.000
z	0.000	0.000	10.482

<r²> (average value of r²) Å²

<r²>	183.904
(<r²>)^1/2	13.561

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

using model chemistry: HF/daug-cc-pVTZ

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: HF/daug-cc-pVTZ

States and conformations

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