CCCBDB calculation results Page

using model chemistry: B3LYP/aug-cc-pVTZ

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 B3LYP/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.933128
Energy at 298.15K	-235.946511
HF Energy	-235.933128
Nuclear repulsion energy	249.310991

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	2983	119.19
2	A'	3072	2973	26.16
3	A'	3069	2969	30.07
4	A'	3043	2944	12.19
5	A'	3030	2932	7.62
6	A'	3025	2927	9.11
7	A'	3012	2914	33.13
8	A'	3011	2913	29.53
9	A'	1503	1454	8.90
10	A'	1498	1449	1.03
11	A'	1494	1445	3.63
12	A'	1413	1367	5.88
13	A'	1410	1364	1.66
14	A'	1383	1338	0.70
15	A'	1364	1320	9.90
16	A'	1277	1236	3.28
17	A'	1251	1211	0.31
18	A'	1199	1160	0.33
19	A'	1124	1087	0.43
20	A'	1043	1010	1.17
21	A'	964	933	0.90
22	A'	941	911	0.50
23	A'	865	837	0.58
24	A'	794	768	0.77
25	A'	645	624	1.29
26	A'	431	417	0.06
27	A'	324	313	0.08
28	A'	89	86	0.01
29	A"	3076	2976	21.82
30	A"	3072	2972	24.84
31	A"	3069	2970	30.83
32	A"	3028	2930	80.03
33	A"	1498	1449	4.32
34	A"	1496	1447	0.26
35	A"	1476	1428	4.86
36	A"	1291	1249	0.33
37	A"	1278	1236	0.01
38	A"	1227	1188	0.07
39	A"	1145	1107	0.40
40	A"	1128	1092	0.00
41	A"	999	966	2.61
42	A"	900	870	0.00
43	A"	895	866	0.15
44	A"	810	784	0.06
45	A"	378	366	0.00
46	A"	260	251	0.06
47	A"	252	244	0.00
48	A"	235	228	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36435.1 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 35250.9 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 B3LYP/aug-cc-pVTZ

A	B	C
0.26237	0.07661	0.06964

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.243	0.077	1.083
C2	0.243	0.077	-1.083
C3	-0.655	0.732	0.000
C4	0.834	-0.869	0.000
C5	-0.818	2.243	0.000
C6	0.243	-2.274	0.000
H7	0.987	0.779	1.464
H8	-0.254	-0.392	1.933
H9	0.987	0.779	-1.464
H10	-0.254	-0.392	-1.933
H11	-1.641	0.264	0.000
H12	1.923	-0.939	0.000
H13	0.156	2.738	0.000
H14	-0.848	-2.247	0.000
H15	-1.365	2.582	-0.882
H16	-1.365	2.582	0.882
H17	0.561	-2.833	-0.883
H18	0.561	-2.833	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		2.1657	1.5523	1.5548	2.6436	2.5886	1.0913	1.0909	2.7441	3.0924	2.1817	2.2416	2.8746	2.7870	3.5672	2.9840	3.5259	2.9340
C2	2.1657		1.5523	1.5548	2.6436	2.5886	2.7441	3.0924	1.0913	1.0909	2.1817	2.2416	2.8746	2.7870	2.9840	3.5672	2.9340	3.5259
C3	1.5523	1.5523		2.1873	1.5191	3.1379	2.2004	2.2722	2.2004	2.2722	1.0915	3.0723	2.1637	2.9859	2.1690	2.1690	3.8690	3.8690
C4	1.5548	1.5548	2.1873		3.5234	1.5241	2.2097	2.2690	2.2097	2.2690	2.7229	1.0906	3.6711	2.1749	4.1869	4.1869	2.1700	2.1700
C5	2.6436	2.6436	1.5191	3.5234		4.6399	2.7463	3.3163	2.7463	3.3163	2.1430	4.1991	1.0922	4.4902	1.0922	1.0922	5.3331	5.3331
C6	2.5886	2.5886	3.1379	1.5241	4.6399		3.4666	2.7433	3.4666	2.7433	3.1616	2.1455	5.0133	1.0921	5.1915	5.1915	1.0919	1.0919
H7	1.0913	2.7441	2.2004	2.2097	2.7463	3.4666		1.7697	2.9271	3.8011	3.0522	2.4431	2.5831	3.8302	3.7798	3.0204	4.3281	3.6830
H8	1.0909	3.0924	2.2722	2.2690	3.3163	2.7433	1.7697		3.8011	3.8662	2.4685	2.9618	3.7020	2.7445	4.2436	3.3449	3.8144	2.7792
H9	2.7441	1.0913	2.2004	2.2097	2.7463	3.4666	2.9271	3.8011		1.7697	3.0522	2.4431	2.5831	3.8302	3.0204	3.7798	3.6830	4.3281
H10	3.0924	1.0909	2.2722	2.2690	3.3163	2.7433	3.8011	3.8662	1.7697		2.4685	2.9618	3.7020	2.7445	3.3449	4.2436	2.7792	3.8144
H11	2.1817	2.1817	1.0915	2.7229	2.1430	3.1616	3.0522	2.4685	3.0522	2.4685		3.7616	3.0578	2.6338	2.4956	2.4956	3.9015	3.9015
H12	2.2416	2.2416	3.0723	1.0906	4.1991	2.1455	2.4431	2.9618	2.4431	2.9618	3.7616		4.0799	3.0645	4.8976	4.8976	2.4940	2.4940
H13	2.8746	2.8746	2.1637	3.6711	1.0922	5.0133	2.5831	3.7020	2.5831	3.7020	3.0578	4.0799		5.0858	1.7648	1.7648	5.6553	5.6553
H14	2.7870	2.7870	2.9859	2.1749	4.4902	1.0921	3.8302	2.7445	3.8302	2.7445	2.6338	3.0645	5.0858		4.9367	4.9367	1.7631	1.7631
H15	3.5672	2.9840	2.1690	4.1869	1.0922	5.1915	3.7798	4.2436	3.0204	3.3449	2.4956	4.8976	1.7648	4.9367		1.7641	5.7476	6.0124
H16	2.9840	3.5672	2.1690	4.1869	1.0922	5.1915	3.0204	3.3449	3.7798	4.2436	2.4956	4.8976	1.7648	4.9367	1.7641		6.0124	5.7476
H17	3.5259	2.9340	3.8690	2.1700	5.3331	1.0919	4.3281	3.8144	3.6830	2.7792	3.9015	2.4940	5.6553	1.7631	5.7476	6.0124		1.7655
H18	2.9340	3.5259	3.8690	2.1700	5.3331	1.0919	3.6830	2.7792	4.3281	3.8144	3.9015	2.4940	5.6553	1.7631	6.0124	5.7476	1.7655

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	88.469	C1	C3	C5	118.792
C1	C3	H11	109.999	C1	C4	C2	88.285
C1	C4	C6	114.436	C1	C4	H12	114.715
C2	C3	C5	118.792	C2	C3	H11	109.999
C2	C4	C6	114.436	C2	C4	H12	114.715
C3	C1	C4	89.493	C3	C1	H7	111.491
C3	C1	H8	117.485	C3	C2	C4	89.493
C3	C2	H9	111.491	C3	C2	H10	117.485
C3	C5	H13	110.848	C3	C5	H15	111.272
C3	C5	H16	111.272	C4	C1	H7	112.055
C4	C1	H8	117.011	C4	C2	H9	112.055
C4	C2	H10	117.011	C4	C6	H14	111.408
C4	C6	H17	111.025	C4	C6	H18	111.025
C5	C3	H11	109.250	C6	C4	H12	109.161
H7	C1	H8	108.378	H9	C2	H10	108.378
H13	C5	H15	107.783	H13	C5	H16	107.783
H14	C6	H17	107.665	H14	C6	H18	107.665
H15	C5	H16	107.720	H17	C6	H18	107.887

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.807
2	C	-0.807
3	C	0.646
4	C	0.309
5	C	-0.866
6	C	-0.787
7	H	0.108
8	H	0.254
9	H	0.108
10	H	0.254
11	H	0.248
12	H	0.344
13	H	0.240
14	H	0.231
15	H	0.126
16	H	0.126
17	H	0.135
18	H	0.135

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

	x	y	z	Total
	-0.011	-0.018	0.000	0.021
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.009	0.286	0.000
y	0.286	-41.403	0.000
z	0.000	0.000	-41.022

Traceless
	x	y	z
x	1.203	0.286	0.000
y	0.286	-0.888	0.000
z	0.000	0.000	-0.316

Polar
3z²-r²	-0.632
x²-y²	1.394
xy	0.286
xz	0.000
yz	0.000

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

	x	y	z
x	9.951	-0.729	0.000
y	-0.729	12.274	0.000
z	0.000	0.000	10.553

<r²> (average value of r²) Å²

<r²>	193.214
(<r²>)^1/2	13.900

	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: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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