CCCBDB calculation results Page

using model chemistry: B3PW91/6-311G*

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 B3PW91/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-235.807766
Energy at 298.15K	-235.821143
HF Energy	-235.807766
Nuclear repulsion energy	249.577870

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	2987	143.60
2	A'	3094	2979	17.46
3	A'	3090	2975	33.70
4	A'	3058	2944	16.86
5	A'	3044	2930	9.79
6	A'	3040	2927	9.27
7	A'	3024	2911	42.63
8	A'	3024	2911	26.69
9	A'	1514	1457	13.28
10	A'	1509	1452	3.13
11	A'	1502	1446	1.80
12	A'	1419	1366	11.24
13	A'	1417	1364	2.28
14	A'	1388	1336	0.59
15	A'	1369	1318	8.32
16	A'	1281	1233	4.13
17	A'	1259	1212	0.36
18	A'	1203	1158	0.28
19	A'	1143	1101	0.23
20	A'	1055	1016	0.32
21	A'	966	930	1.04
22	A'	949	913	0.88
23	A'	873	840	1.19
24	A'	809	779	1.36
25	A'	647	623	1.66
26	A'	428	412	0.12
27	A'	323	311	0.11
28	A'	92	89	0.01
29	A"	3097	2981	43.34
30	A"	3094	2978	33.64
31	A"	3092	2976	9.25
32	A"	3040	2926	85.69
33	A"	1511	1454	6.01
34	A"	1509	1452	0.75
35	A"	1481	1425	6.47
36	A"	1296	1247	0.26
37	A"	1275	1228	0.00
38	A"	1231	1185	0.07
39	A"	1149	1106	0.73
40	A"	1135	1093	0.01
41	A"	1003	965	4.26
42	A"	916	882	0.00
43	A"	909	875	0.03
44	A"	810	780	0.25
45	A"	376	362	0.01
46	A"	260	250	0.11
47	A"	256	246	0.00
48	A"	236	227	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36647.4 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 35280.5 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 B3PW91/6-311G*

A	B	C
0.26090	0.07703	0.07019

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.255	0.084	1.080
C2	0.255	0.084	-1.080
C3	-0.658	0.717	0.000
C4	0.848	-0.860	0.000
C5	-0.856	2.220	0.000
C6	0.255	-2.260	0.000
H7	0.995	0.800	1.452
H8	-0.231	-0.386	1.941
H9	0.995	0.800	-1.452
H10	-0.231	-0.386	-1.941
H11	-1.635	0.220	0.000
H12	1.941	-0.927	0.000
H13	0.107	2.744	0.000
H14	-0.841	-2.233	0.000
H15	-1.412	2.551	-0.884
H16	-1.412	2.551	0.884
H17	0.569	-2.824	-0.884
H18	0.569	-2.824	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1593	1.5494	1.5518	2.6383	2.5802	1.0952	1.0947	2.7330	3.0953	2.1808	2.2426	2.8744	2.7811	3.5664	2.9839	3.5230	2.9314
C2	2.1593		1.5494	1.5518	2.6383	2.5802	2.7330	3.0953	1.0952	1.0947	2.1808	2.2426	2.8744	2.7811	2.9839	3.5664	2.9314	3.5230
C3	1.5494	1.5494		2.1808	1.5153	3.1138	2.2021	2.2731	2.2021	2.2731	1.0961	3.0753	2.1658	2.9564	2.1706	2.1706	3.8511	3.8511
C4	1.5518	1.5518	2.1808		3.5194	1.5200	2.2100	2.2706	2.2100	2.2706	2.7077	1.0950	3.6790	2.1764	4.1860	4.1860	2.1718	2.1718
C5	2.6383	2.6383	1.5153	3.5194		4.6149	2.7479	3.3086	2.7479	3.3086	2.1461	4.2095	1.0957	4.4532	1.0954	1.0954	5.3153	5.3153
C6	2.5802	2.5802	3.1138	1.5200	4.6149		3.4663	2.7411	3.4663	2.7411	3.1179	2.1491	5.0054	1.0956	5.1674	5.1674	1.0951	1.0951
H7	1.0952	2.7330	2.2021	2.2100	2.7479	3.4663		1.7745	2.9037	3.7974	3.0600	2.4458	2.5839	3.8311	3.7837	3.0308	4.3324	3.6926
H8	1.0947	3.0953	2.2731	2.2706	3.3086	2.7411	1.7745		3.7974	3.8819	2.4711	2.9624	3.6980	2.7481	4.2425	3.3375	3.8166	2.7753
H9	2.7330	1.0952	2.2021	2.2100	2.7479	3.4663	2.9037	3.7974		1.7745	3.0600	2.4458	2.5839	3.8311	3.0308	3.7837	3.6926	4.3324
H10	3.0953	1.0947	2.2731	2.2706	3.3086	2.7411	3.7974	3.8819	1.7745		2.4711	2.9624	3.6980	2.7481	3.3375	4.2425	2.7753	3.8166
H11	2.1808	2.1808	1.0961	2.7077	2.1461	3.1179	3.0600	2.4711	3.0600	2.4711		3.7553	3.0662	2.5791	2.5027	2.5027	3.8613	3.8613
H12	2.2426	2.2426	3.0753	1.0950	4.2095	2.1491	2.4458	2.9624	2.4458	2.9624	3.7553		4.1031	3.0729	4.9108	4.9108	2.5024	2.5024
H13	2.8744	2.8744	2.1658	3.6790	1.0957	5.0054	2.5839	3.6980	2.5839	3.6980	3.0662	4.1031		5.0663	1.7674	1.7674	5.6564	5.6564
H14	2.7811	2.7811	2.9564	2.1764	4.4532	1.0956	3.8311	2.7481	3.8311	2.7481	2.5791	3.0729	5.0663		4.8989	4.8989	1.7659	1.7659
H15	3.5664	2.9839	2.1706	4.1860	1.0954	5.1674	3.7837	4.2425	3.0308	3.3375	2.5027	4.9108	1.7674	4.8989		1.7671	5.7288	5.9953
H16	2.9839	3.5664	2.1706	4.1860	1.0954	5.1674	3.0308	3.3375	3.7837	4.2425	2.5027	4.9108	1.7674	4.8989	1.7671		5.9953	5.7288
H17	3.5230	2.9314	3.8511	2.1718	5.3153	1.0951	4.3324	3.8166	3.6926	2.7753	3.8613	2.5024	5.6564	1.7659	5.7288	5.9953		1.7682
H18	2.9314	3.5230	3.8511	2.1718	5.3153	1.0951	3.6926	2.7753	4.3324	3.8166	3.8613	2.5024	5.6564	1.7659	5.9953	5.7288	1.7682

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	88.346	C1	C3	C5	118.827
C1	C3	H11	109.862	C1	C4	C2	88.172
C1	C4	C6	114.263	C1	C4	H12	114.741
C2	C3	C5	118.827	C2	C3	H11	109.862
C2	C4	C6	114.263	C2	C4	H12	114.741
C3	C1	C4	89.373	C3	C1	H7	111.596
C3	C1	H8	117.530	C3	C2	C4	89.373
C3	C2	H9	111.596	C3	C2	H10	117.530
C3	C5	H13	111.076	C3	C5	H15	111.478
C3	C5	H16	111.478	C4	C1	H7	112.056
C4	C1	H8	117.127	C4	C2	H9	112.056
C4	C2	H10	117.127	C4	C6	H14	111.593
C4	C6	H17	111.258	C4	C6	H18	111.258
C5	C3	H11	109.483	C6	C4	H12	109.466
H7	C1	H8	108.250	H9	C2	H10	108.250
H13	C5	H15	107.536	H13	C5	H16	107.536
H14	C6	H17	107.429	H14	C6	H18	107.429
H15	C5	H16	107.533	H17	C6	H18	107.667

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.402
2	C	-0.402
3	C	-0.243
4	C	-0.254
5	C	-0.636
6	C	-0.645
7	H	0.216
8	H	0.214
9	H	0.216
10	H	0.214
11	H	0.211
12	H	0.206
13	H	0.208
14	H	0.217
15	H	0.220
16	H	0.220
17	H	0.221
18	H	0.221

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

	x	y	z	Total
	-0.013	-0.001	0.000	0.014
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.495	0.404	0.000
y	0.404	-40.769	0.000
z	0.000	0.000	-40.382

Traceless
	x	y	z
x	1.081	0.404	0.000
y	0.404	-0.831	0.000
z	0.000	0.000	-0.250

Polar
3z²-r²	-0.500
x²-y²	1.275
xy	0.404
xz	0.000
yz	0.000

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

	x	y	z
x	9.051	-0.663	0.000
y	-0.663	10.931	0.000
z	0.000	0.000	9.487

<r²> (average value of r²) Å²

<r²>	192.109
(<r²>)^1/2	13.860

	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: B3PW91/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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