CCCBDB calculation results Page

using model chemistry: HF/CEP-121G

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/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at HF/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/CEP-121G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-39.796304
Energy at 298.15K	-39.810086
HF Energy	-39.796304
Nuclear repulsion energy	139.014582

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	2951	222.57
2	A'	3214	2933	43.36
3	A'	3209	2928	65.49
4	A'	3187	2908	10.74
5	A'	3168	2891	13.97
6	A'	3159	2883	10.47
7	A'	3127	2853	51.00
8	A'	3124	2851	50.92
9	A'	1637	1494	8.08
10	A'	1633	1490	1.92
11	A'	1630	1487	4.85
12	A'	1550	1415	11.10
13	A'	1548	1413	0.53
14	A'	1502	1370	1.29
15	A'	1491	1360	6.13
16	A'	1410	1287	1.11
17	A'	1357	1238	0.38
18	A'	1307	1193	0.44
19	A'	1208	1102	0.12
20	A'	1130	1031	0.30
21	A'	1047	955	0.47
22	A'	1016	927	0.86
23	A'	930	848	1.01
24	A'	845	771	1.95
25	A'	704	643	0.97
26	A'	464	424	0.09
27	A'	347	316	0.04
28	A'	86	79	0.01
29	A"	3222	2940	32.05
30	A"	3212	2931	56.15
31	A"	3209	2928	57.67
32	A"	3158	2881	114.64
33	A"	1636	1493	3.21
34	A"	1634	1491	0.42
35	A"	1614	1473	7.95
36	A"	1422	1298	1.63
37	A"	1407	1284	0.13
38	A"	1358	1239	0.50
39	A"	1249	1139	1.54
40	A"	1236	1128	0.01
41	A"	1086	991	3.45
42	A"	980	894	0.01
43	A"	963	879	1.37
44	A"	890	812	0.06
45	A"	405	369	0.00
46	A"	276	252	0.11
47	A"	255	233	0.00
48	A"	235	215	0.03

Unscaled Zero Point Vibrational Energy (zpe) 38854.7 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 35454.9 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 HF/CEP-121G

A	B	C
0.26166	0.07543	0.06835

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.226	0.067	1.093
C2	0.226	0.067	-1.093
C3	-0.657	0.755	0.000
C4	0.818	-0.885	0.000
C5	-0.753	2.285	0.000
C6	0.226	-2.303	0.000
H7	0.970	0.745	1.502
H8	-0.295	-0.408	1.920
H9	0.970	0.745	-1.502
H10	-0.295	-0.408	-1.920
H11	-1.659	0.333	0.000
H12	1.901	-0.950	0.000
H13	0.238	2.736	0.000
H14	-0.863	-2.278	0.000
H15	-1.283	2.645	-0.880
H16	-1.283	2.645	0.880
H17	0.545	-2.858	-0.880
H18	0.545	-2.858	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1864	1.5644	1.5657	2.6588	2.6104	1.0870	1.0863	2.7841	3.0943	2.1952	2.2447	2.8841	2.8072	3.5795	2.9943	3.5426	2.9498
C2	2.1864		1.5644	1.5657	2.6588	2.6104	2.7841	3.0943	1.0870	1.0863	2.1952	2.2447	2.8841	2.8072	2.9943	3.5795	2.9498	3.5426
C3	1.5644	1.5644		2.2051	1.5329	3.1829	2.2149	2.2733	2.2149	2.2733	1.0870	3.0748	2.1742	3.0399	2.1766	2.1766	3.9075	3.9075
C4	1.5657	1.5657	2.2051		3.5369	1.5371	2.2218	2.2695	2.2218	2.2695	2.7601	1.0860	3.6668	2.1829	4.2003	4.2003	2.1774	2.1774
C5	2.6588	2.6588	1.5329	3.5369		4.6910	2.7560	3.3383	2.7560	3.3383	2.1516	4.1844	1.0886	4.5641	1.0886	1.0886	5.3759	5.3759
C6	2.6104	2.6104	3.1829	1.5371	4.6910		3.4791	2.7475	3.4791	2.7475	3.2411	2.1538	5.0393	1.0887	5.2472	5.2472	1.0882	1.0882
H7	1.0870	2.7841	2.2149	2.2218	2.7560	3.4791		1.7621	3.0047	3.8264	3.0563	2.4492	2.5995	3.8415	3.7895	3.0123	4.3401	3.6805
H8	1.0863	3.0943	2.2733	2.2695	3.3383	2.7475	1.7621		3.8264	3.8394	2.4689	2.9673	3.7221	2.7396	4.2581	3.3728	3.8140	2.7906
H9	2.7841	1.0870	2.2149	2.2218	2.7560	3.4791	3.0047	3.8264		1.7621	3.0563	2.4492	2.5995	3.8415	3.0123	3.7895	3.6805	4.3401
H10	3.0943	1.0863	2.2733	2.2695	3.3383	2.7475	3.8264	3.8394	1.7621		2.4689	2.9673	3.7221	2.7396	3.3728	4.2581	2.7906	3.8140
H11	2.1952	2.1952	1.0870	2.7601	2.1516	3.2411	3.0563	2.4689	3.0563	2.4689		3.7851	3.0614	2.7303	2.5015	2.5015	3.9770	3.9770
H12	2.2447	2.2447	3.0748	1.0860	4.1844	2.1538	2.4492	2.9673	2.4492	2.9673	3.7851		4.0443	3.0666	4.8826	4.8826	2.5003	2.5003
H13	2.8841	2.8841	2.1742	3.6668	1.0886	5.0393	2.5995	3.7221	2.5995	3.7221	3.0614	4.0443		5.1336	1.7595	1.7595	5.6707	5.6707
H14	2.8072	2.8072	3.0399	2.1829	4.5641	1.0887	3.8415	2.7396	3.8415	2.7396	2.7303	3.0666	5.1336		5.0185	5.0185	1.7586	1.7586
H15	3.5795	2.9943	2.1766	4.2003	1.0886	5.2472	3.7895	4.2581	3.0123	3.3728	2.5015	4.8826	1.7595	5.0185		1.7594	5.7980	6.0593
H16	2.9943	3.5795	2.1766	4.2003	1.0886	5.2472	3.0123	3.3728	3.7895	4.2581	2.5015	4.8826	1.7595	5.0185	1.7594		6.0593	5.7980
H17	3.5426	2.9498	3.9075	2.1774	5.3759	1.0882	4.3401	3.8140	3.6805	2.7906	3.9770	2.5003	5.6707	1.7586	5.7980	6.0593		1.7605
H18	2.9498	3.5426	3.9075	2.1774	5.3759	1.0882	3.6805	2.7906	4.3401	3.8140	3.9770	2.5003	5.6707	1.7586	6.0593	5.7980	1.7605

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	88.664	C1	C3	C5	118.280
C1	C3	H11	110.480	C1	C4	C2	88.572
C1	C4	C6	114.550	C1	C4	H12	114.464
C2	C3	C5	118.280	C2	C3	H11	110.480
C2	C4	C6	114.550	C2	C4	H12	114.464
C3	C1	C4	89.575	C3	C1	H7	112.057
C3	C1	H8	116.957	C3	C2	C4	89.575
C3	C2	H9	112.057	C3	C2	H10	116.957
C3	C5	H13	110.933	C3	C5	H15	111.131
C3	C5	H16	111.131	C4	C1	H7	112.519
C4	C1	H8	116.529	C4	C2	H9	112.519
C4	C2	H10	116.529	C4	C6	H14	111.325
C4	C6	H17	110.916	C4	C6	H18	110.916
C5	C3	H11	109.237	C6	C4	H12	109.177
H7	C1	H8	108.350	H9	C2	H10	108.350
H13	C5	H15	107.833	H13	C5	H16	107.833
H14	C6	H17	107.776	H14	C6	H18	107.776
H15	C5	H16	107.829	H17	C6	H18	107.982

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.376
2	C	-0.376
3	C	0.083
4	C	0.077
5	C	-0.534
6	C	-0.521
7	H	0.135
8	H	0.134
9	H	0.135
10	H	0.134
11	H	0.130
12	H	0.131
13	H	0.138
14	H	0.142
15	H	0.142
16	H	0.142
17	H	0.142
18	H	0.142

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

	x	y	z	Total
	-0.013	-0.010	0.000	0.017
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.989	0.282	0.000
y	0.282	-41.308	0.000
z	0.000	0.000	-40.978

Traceless
	x	y	z
x	1.154	0.282	0.000
y	0.282	-0.825	0.000
z	0.000	0.000	-0.329

Polar
3z²-r²	-0.658
x²-y²	1.320
xy	0.282
xz	0.000
yz	0.000

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

	x	y	z
x	8.788	-0.547	0.000
y	-0.547	10.258	0.000
z	0.000	0.000	9.246

<r²> (average value of r²) Å²

<r²>	163.387
(<r²>)^1/2	12.782

	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/CEP-121G

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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