CCCBDB calculation results Page

using model chemistry: B3PW91/6-31G**

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 (C2V)

Jump to S1C2

Vibrational Frequencies calculated at B3PW91/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-235.780481
Energy at 298.15K	-235.793916
Nuclear repulsion energy	254.887420

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3010	68.31
2	A'	3122	2992	42.77
3	A'	3119	2990	23.07
4	A'	3113	2983	10.07
5	A'	3082	2953	32.63
6	A'	3066	2938	9.84
7	A'	3039	2913	30.34
8	A'	3034	2908	30.81
9	A'	1520	1457	1.98
10	A'	1511	1449	1.73
11	A'	1500	1437	5.41
12	A'	1487	1425	0.03
13	A'	1423	1364	1.52
14	A'	1409	1350	9.83
15	A'	1326	1271	5.99
16	A'	1313	1259	3.46
17	A'	1239	1187	1.76
18	A'	1211	1160	0.36
19	A'	1017	975	0.56
20	A'	994	952	0.79
21	A'	955	915	0.50
22	A'	932	893	0.34
23	A'	875	839	0.27
24	A'	715	685	1.32
25	A'	605	580	1.48
26	A'	396	379	0.34
27	A'	347	333	0.03
28	A'	153	147	0.01
29	A"	3120	2990	23.85
30	A"	3117	2987	35.71
31	A"	3111	2982	7.69
32	A"	3062	2934	73.01
33	A"	1515	1452	6.18
34	A"	1490	1428	0.27
35	A"	1483	1422	2.97
36	A"	1285	1231	0.10
37	A"	1261	1208	0.33
38	A"	1229	1178	0.14
39	A"	1194	1145	3.43
40	A"	1093	1047	0.04
41	A"	989	948	0.02
42	A"	961	921	1.57
43	A"	888	851	0.05
44	A"	792	759	0.30
45	A"	386	370	0.11
46	A"	301	289	0.02
47	A"	269	258	0.02
48	A"	227	217	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36706.5 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 35179.5 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 B3PW91/6-31G**

A	B	C
0.16599	0.10313	0.09419

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.094	0.405	0.000
C2	0.346	-1.732	0.000
C3	-0.094	-0.719	1.080
C4	-0.094	-0.719	-1.080
C5	1.216	1.192	0.000
C6	-1.291	1.346	0.000
H7	1.428	-1.896	0.000
H8	-0.146	-2.709	0.000
H9	0.563	-0.578	1.946
H10	0.563	-0.578	-1.946
H11	-1.106	-0.925	1.445
H12	-1.106	-0.925	-1.445
H13	2.087	0.528	0.000
H14	-2.234	0.788	0.000
H15	1.287	1.834	-0.886
H16	1.287	1.834	0.886
H17	-1.285	1.994	0.885
H18	-1.285	1.994	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1819	1.5589	1.5589	1.5276	1.5224	2.7589	3.1144	2.2770	2.2770	2.2097	2.2097	2.1841	2.1742	2.1755	2.1755	2.1740	2.1740
C2	2.1819		1.5452	1.5452	3.0507	3.4858	1.0943	1.0937	2.2727	2.2727	2.2015	2.2015	2.8528	3.6064	3.7929	3.7929	4.1622	4.1622
C3	1.5589	1.5452		2.1609	2.5559	2.6194	2.2067	2.2652	1.0954	3.1000	1.0955	2.7287	2.7343	2.8315	3.5055	2.9085	2.9689	3.5550
C4	1.5589	1.5452	2.1609		2.5559	2.6194	2.2067	2.2652	3.1000	1.0954	2.7287	1.0955	2.7343	2.8315	2.9085	3.5055	3.5550	2.9689
C5	1.5276	3.0507	2.5559	2.5559		2.5111	3.0957	4.1317	2.7104	2.7104	3.4584	3.4584	1.0956	3.4731	1.0964	1.0964	2.7712	2.7712
C6	1.5224	3.4858	2.6194	2.6194	2.5111		4.2310	4.2130	3.3051	3.3051	2.6981	2.6981	3.4754	1.0956	2.7692	2.7692	1.0968	1.0968
H7	2.7589	1.0943	2.2067	2.2067	3.0957	4.2310		1.7711	2.5045	2.5045	3.0742	3.0742	2.5122	4.5402	3.8366	3.8366	4.8245	4.8245
H8	3.1144	1.0937	2.2652	2.2652	4.1317	4.2130	1.7711		2.9714	2.9714	2.4881	2.4881	3.9322	4.0727	4.8451	4.8451	4.9188	4.9188
H9	2.2770	2.2727	1.0954	3.1000	2.7104	3.3051	2.5045	2.9714		3.8919	1.7765	3.7953	2.7079	3.6708	3.7897	2.7324	3.3400	4.2477
H10	2.2770	2.2727	3.1000	1.0954	2.7104	3.3051	2.5045	2.9714	3.8919		3.7953	1.7765	2.7079	3.6708	2.7324	3.7897	4.2477	3.3400
H11	2.2097	2.2015	1.0955	2.7287	3.4584	2.6981	3.0742	2.4881	1.7765	3.7953		2.8902	3.7939	2.5092	4.3328	3.6948	2.9777	3.7391
H12	2.2097	2.2015	2.7287	1.0955	3.4584	2.6981	3.0742	2.4881	3.7953	1.7765	2.8902		3.7939	2.5092	3.6948	4.3328	3.7391	2.9777
H13	2.1841	2.8528	2.7343	2.7343	1.0956	3.4754	2.5122	3.9322	2.7079	2.7079	3.7939	3.7939		4.3287	1.7694	1.7694	3.7819	3.7819
H14	2.1742	3.6064	2.8315	2.8315	3.4731	1.0956	4.5402	4.0727	3.6708	3.6708	2.5092	2.5092	4.3287		3.7783	3.7783	1.7710	1.7710
H15	2.1755	3.7929	3.5055	2.9085	1.0964	2.7692	3.8366	4.8451	3.7897	2.7324	4.3328	3.6948	1.7694	3.7783		1.7719	3.1269	2.5771
H16	2.1755	3.7929	2.9085	3.5055	1.0964	2.7692	3.8366	4.8451	2.7324	3.7897	3.6948	4.3328	1.7694	3.7783	1.7719		2.5771	3.1269
H17	2.1740	4.1622	2.9689	3.5550	2.7712	1.0968	4.8245	4.9188	3.3400	4.2477	2.9777	3.7391	3.7819	1.7710	3.1269	2.5771		1.7696
H18	2.1740	4.1622	3.5550	2.9689	2.7712	1.0968	4.8245	4.9188	4.2477	3.3400	3.7391	2.9777	3.7819	1.7710	2.5771	3.1269	1.7696

picture of 1,1-dimethylcyclobutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	89.319	C1	C3	H9	117.076
C1	C3	H11	111.514	C1	C4	C2	89.319
C1	C4	H10	117.076	C1	C4	H12	111.514
C1	C5	H13	111.675	C1	C5	H15	110.939
C1	C5	H16	110.939	C1	C6	H14	111.251
C1	C6	H17	111.163	C1	C6	H18	111.163
C2	C3	H9	117.777	C2	C3	H11	111.833
C2	C4	H10	117.777	C2	C4	H12	111.833
C3	C1	C4	87.752	C3	C1	C5	111.799
C3	C1	C6	116.443	C3	C2	C4	88.730
C3	C2	H7	112.321	C3	C2	H8	117.244
C4	C1	C5	111.799	C4	C1	C6	116.443
C4	C2	H7	112.321	C4	C2	H8	117.244
C5	C1	C6	110.838	H7	C2	H8	108.091
H9	C3	H11	108.359	H10	C4	H12	108.359
H13	C5	H15	107.646	H13	C5	H16	107.646
H14	C6	H17	107.768	H14	C6	H18	107.768
H15	C5	H16	107.822	H17	C6	H18	107.556

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.011
2	C	-0.255
3	C	-0.228
4	C	-0.228
5	C	-0.372
6	C	-0.377
7	H	0.127
8	H	0.120
9	H	0.116
10	H	0.116
11	H	0.119
12	H	0.119
13	H	0.121
14	H	0.118
15	H	0.123
16	H	0.123
17	H	0.123
18	H	0.123

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

	x	y	z	Total
	-0.009	0.029	0.000	0.031
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.096	0.273	0.000
y	0.273	-39.854	0.000
z	0.000	0.000	-39.687

Traceless
	x	y	z
x	0.675	0.273	0.000
y	0.273	-0.462	0.000
z	0.000	0.000	-0.212

Polar
3z²-r²	-0.425
x²-y²	0.758
xy	0.273
xz	0.000
yz	0.000

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

	x	y	z
x	9.008	-0.085	0.000
y	-0.085	9.757	0.000
z	0.000	0.000	8.850

<r²> (average value of r²) Å²

<r²>	167.895
(<r²>)^1/2	12.957

	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 C4H6(CH3)2 (1,1-dimethylcyclobutane)

using model chemistry: B3PW91/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₄H₆(CH₃)₂ (1,1-dimethylcyclobutane)