CCCBDB calculation results Page

using model chemistry: HF/LANL2DZ

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 (C2H)

Jump to S1C2

Vibrational Frequencies calculated at HF/LANL2DZ

Rotational Constants (cm^-1) from geometry optimized at HF/LANL2DZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/LANL2DZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-234.096260
Energy at 298.15K	-234.110016
HF Energy	-234.096260
Nuclear repulsion energy	248.675670

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	2959	201.74
2	A'	3265	2939	47.28
3	A'	3261	2934	75.77
4	A'	3242	2917	7.78
5	A'	3223	2900	14.72
6	A'	3216	2894	8.39
7	A'	3181	2863	53.11
8	A'	3179	2861	55.00
9	A'	1650	1485	6.81
10	A'	1643	1479	4.75
11	A'	1640	1476	7.31
12	A'	1563	1407	14.07
13	A'	1561	1405	0.66
14	A'	1513	1361	0.61
15	A'	1502	1351	4.89
16	A'	1424	1282	3.38
17	A'	1367	1230	0.26
18	A'	1318	1186	1.19
19	A'	1218	1096	0.08
20	A'	1142	1027	0.14
21	A'	1058	952	0.82
22	A'	1024	921	1.24
23	A'	938	844	1.01
24	A'	850	765	2.98
25	A'	712	640	1.12
26	A'	470	423	0.25
27	A'	349	314	0.10
28	A'	83	75	0.00
29	A"	3277	2949	19.54
30	A"	3262	2936	60.53
31	A"	3259	2932	58.78
32	A"	3215	2893	112.44
33	A"	1646	1481	3.42
34	A"	1644	1479	0.66
35	A"	1628	1465	11.51
36	A"	1431	1287	1.41
37	A"	1426	1283	0.04
38	A"	1369	1232	0.62
39	A"	1260	1134	3.23
40	A"	1248	1123	0.02
41	A"	1098	988	5.28
42	A"	988	889	0.02
43	A"	970	873	1.40
44	A"	901	811	0.01
45	A"	410	369	0.01
46	A"	278	250	0.13
47	A"	259	233	0.02
48	A"	239	216	0.05

Unscaled Zero Point Vibrational Energy (zpe) 39342.5 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 35404.3 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 HF/LANL2DZ

A	B	C
0.26394	0.07589	0.06868

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.216	0.062	1.091
C2	0.216	0.062	-1.091
C3	-0.653	0.760	0.000
C4	0.806	-0.886	0.000
C5	-0.721	2.286	0.000
C6	0.216	-2.300	0.000
H7	0.960	0.731	1.510
H8	-0.312	-0.414	1.907
H9	0.960	0.731	-1.510
H10	-0.312	-0.414	-1.907
H11	-1.660	0.358	0.000
H12	1.887	-0.950	0.000
H13	0.276	2.718	0.000
H14	-0.870	-2.273	0.000
H15	-1.243	2.654	-0.878
H16	-1.243	2.654	0.878
H17	0.535	-2.853	-0.879
H18	0.535	-2.853	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		2.1816	1.5598	1.5608	2.6482	2.6018	1.0842	1.0832	2.7862	3.0815	2.1909	2.2373	2.8720	2.7974	3.5675	2.9825	3.5324	2.9402
C2	2.1816		1.5598	1.5608	2.6482	2.6018	2.7862	3.0815	1.0842	1.0832	2.1909	2.2373	2.8720	2.7974	2.9825	3.5675	2.9402	3.5324
C3	1.5598	1.5598		2.1993	1.5278	3.1808	2.2100	2.2654	2.2100	2.2654	1.0842	3.0622	2.1678	3.0409	2.1700	2.1700	3.9032	3.9032
C4	1.5608	1.5608	2.1993		3.5200	1.5320	2.2172	2.2609	2.2172	2.2609	2.7622	1.0829	3.6429	2.1755	4.1837	4.1837	2.1713	2.1713
C5	2.6482	2.6482	1.5278	3.5200		4.6806	2.7430	3.3309	2.7430	3.3309	2.1447	4.1561	1.0862	4.5620	1.0863	1.0863	5.3625	5.3625
C6	2.6018	2.6018	3.1808	1.5320	4.6806		3.4664	2.7340	3.4664	2.7340	3.2538	2.1474	5.0186	1.0863	5.2390	5.2390	1.0859	1.0859
H7	1.0842	2.7862	2.2100	2.2172	2.7430	3.4664		1.7573	3.0195	3.8219	3.0473	2.4420	2.5883	3.8278	3.7761	2.9927	4.3273	3.6634
H8	1.0832	3.0815	2.2654	2.2609	3.3309	2.7340	1.7573		3.8219	3.8148	2.4599	2.9602	3.7143	2.7215	4.2474	3.3676	3.7984	2.7794
H9	2.7862	1.0842	2.2100	2.2172	2.7430	3.4664	3.0195	3.8219		1.7573	3.0473	2.4420	2.5883	3.8278	2.9927	3.7761	3.6634	4.3273
H10	3.0815	1.0832	2.2654	2.2609	3.3309	2.7340	3.8219	3.8148	1.7573		2.4599	2.9602	3.7143	2.7215	3.3676	4.2474	2.7794	3.7984
H11	2.1909	2.1909	1.0842	2.7622	2.1447	3.2538	3.0473	2.4599	3.0473	2.4599		3.7809	3.0528	2.7479	2.4935	2.4935	3.9878	3.9878
H12	2.2373	2.2373	3.0622	1.0829	4.1561	2.1474	2.4420	2.9602	2.4420	2.9602	3.7809		4.0069	3.0575	4.8542	4.8542	2.4937	2.4937
H13	2.8720	2.8720	2.1678	3.6429	1.0862	5.0186	2.5883	3.7143	2.5883	3.7143	3.0528	4.0069		5.1216	1.7558	1.7558	5.6460	5.6460
H14	2.7974	2.7974	3.0409	2.1755	4.5620	1.0863	3.8278	2.7215	3.8278	2.7215	2.7479	3.0575	5.1216		5.0195	5.0195	1.7551	1.7551
H15	3.5675	2.9825	2.1700	4.1837	1.0863	5.2390	3.7761	4.2474	2.9927	3.3676	2.4935	4.8542	1.7558	5.0195		1.7562	5.7873	6.0480
H16	2.9825	3.5675	2.1700	4.1837	1.0863	5.2390	2.9927	3.3676	3.7761	4.2474	2.4935	4.8542	1.7558	5.0195	1.7562		6.0480	5.7873
H17	3.5324	2.9402	3.9032	2.1713	5.3625	1.0859	4.3273	3.7984	3.6634	2.7794	3.9878	2.4937	5.6460	1.7551	5.7873	6.0480		1.7571
H18	2.9402	3.5324	3.9032	2.1713	5.3625	1.0859	3.6634	2.7794	4.3273	3.7984	3.9878	2.4937	5.6460	1.7551	6.0480	5.7873	1.7571

picture of (1r,3r)-1,3-dimethylcyclobutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.750	C1	C3	C5	118.117
C1	C3	H11	110.631	C1	C4	C2	88.674
C1	C4	C6	114.542	C1	C4	H12	114.407
C2	C3	C5	118.117	C2	C3	H11	110.631
C2	C4	C6	114.542	C2	C4	H12	114.407
C3	C1	C4	89.624	C3	C1	H7	112.161
C3	C1	H8	116.840	C3	C2	C4	89.624
C3	C2	H9	112.161	C3	C2	H10	116.840
C3	C5	H13	110.932	C3	C5	H15	111.099
C3	C5	H16	111.099	C4	C1	H7	112.665
C4	C1	H8	116.372	C4	C2	H9	112.665
C4	C2	H10	116.372	C4	C6	H14	111.239
C4	C6	H17	110.927	C4	C6	H18	110.927
C5	C3	H11	109.217	C6	C4	H12	109.207
H7	C1	H8	108.345	H9	C2	H10	108.345
H13	C5	H15	107.847	H13	C5	H16	107.847
H14	C6	H17	107.799	H14	C6	H18	107.799
H15	C5	H16	107.869	H17	C6	H18	108.007

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.425
2	C	-0.425
3	C	-0.026
4	C	-0.046
5	C	-0.601
6	C	-0.583
7	H	0.179
8	H	0.177
9	H	0.179
10	H	0.177
11	H	0.188
12	H	0.181
13	H	0.165
14	H	0.165
15	H	0.172
16	H	0.172
17	H	0.175
18	H	0.175

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

	x	y	z	Total
	-0.003	-0.004	0.000	0.005
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.865	0.290	0.000
y	0.290	-41.322	0.000
z	0.000	0.000	-40.918

Traceless
	x	y	z
x	1.255	0.290	0.000
y	0.290	-0.931	0.000
z	0.000	0.000	-0.324

Polar
3z²-r²	-0.648
x²-y²	1.457
xy	0.290
xz	0.000
yz	0.000

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

	x	y	z
x	8.046	-0.609	0.000
y	-0.609	9.581	0.000
z	0.000	0.000	8.550

<r²> (average value of r²) Å²

<r²>	194.569
(<r²>)^1/2	13.949

	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,3r)-1,3-dimethylcyclobutane)

using model chemistry: HF/LANL2DZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

All results from a given calculation for C₆H₁₂ ((1r,3r)-1,3-dimethylcyclobutane)