CCCBDB calculation results Page

using model chemistry: mPW1PW91/3-21G*

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 mPW1PW91/3-21G*

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-234.519091
Energy at 298.15K	-234.532611
Nuclear repulsion energy	254.062643

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3025	42.92
2	A'	3157	2998	12.33
3	A'	3136	2978	34.69
4	A'	3132	2974	14.54
5	A'	3120	2962	21.29
6	A'	3102	2946	7.85
7	A'	3057	2903	23.42
8	A'	3053	2899	23.80
9	A'	1568	1489	6.28
10	A'	1556	1477	6.34
11	A'	1551	1473	3.93
12	A'	1529	1452	1.71
13	A'	1465	1391	5.17
14	A'	1447	1374	18.74
15	A'	1352	1284	7.36
16	A'	1316	1249	14.37
17	A'	1262	1198	0.63
18	A'	1220	1159	0.63
19	A'	1030	978	1.95
20	A'	1006	955	0.27
21	A'	975	926	0.83
22	A'	926	880	1.21
23	A'	887	842	0.62
24	A'	711	675	2.36
25	A'	616	585	1.57
26	A'	390	370	0.19
27	A'	348	330	0.13
28	A'	158	150	0.01
29	A"	3163	3004	8.67
30	A"	3130	2972	43.24
31	A"	3124	2966	1.52
32	A"	3098	2941	46.75
33	A"	1572	1493	10.05
34	A"	1549	1471	0.12
35	A"	1522	1445	8.24
36	A"	1301	1235	1.31
37	A"	1285	1221	0.00
38	A"	1255	1192	1.06
39	A"	1202	1141	7.94
40	A"	1125	1068	0.37
41	A"	1029	977	0.00
42	A"	935	888	1.84
43	A"	886	841	0.09
44	A"	802	762	0.32
45	A"	386	366	0.51
46	A"	310	295	0.01
47	A"	280	266	0.03
48	A"	235	223	0.10

Unscaled Zero Point Vibrational Energy (zpe) 37220.0 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 35344.1 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 mPW1PW91/3-21G*

A	B	C
0.16431	0.10249	0.09396

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.098	0.414	0.000
C2	0.342	-1.742	0.000
C3	-0.098	-0.714	1.095
C4	-0.098	-0.714	-1.095
C5	1.228	1.174	0.000
C6	-1.290	1.360	0.000
H7	1.423	-1.898	0.000
H8	-0.170	-2.705	0.000
H9	0.574	-0.566	1.944
H10	0.574	-0.566	-1.944
H11	-1.113	-0.918	1.448
H12	-1.113	-0.918	-1.448
H13	2.075	0.480	0.000
H14	-2.230	0.797	0.000
H15	1.303	1.811	-0.890
H16	1.303	1.811	0.890
H17	-1.271	2.002	0.889
H18	-1.271	2.002	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2006	1.5717	1.5717	1.5281	1.5223	2.7672	3.1199	2.2783	2.2783	2.2139	2.2139	2.1739	2.1669	2.1695	2.1695	2.1657	2.1657
C2	2.2006		1.5659	1.5659	3.0481	3.5056	1.0923	1.0908	2.2841	2.2841	2.2125	2.2125	2.8180	3.6149	3.7870	3.7870	4.1732	4.1732
C3	1.5717	1.5659		2.1907	2.5534	2.6307	2.2173	2.2744	1.0924	3.1163	1.0941	2.7465	2.7101	2.8337	3.5037	2.8945	2.9656	3.5622
C4	1.5717	1.5659	2.1907		2.5534	2.6307	2.2173	2.2744	3.1163	1.0924	2.7465	1.0941	2.7101	2.8337	2.8945	3.5037	3.5622	2.9656
C5	1.5281	3.0481	2.5534	2.5534		2.5248	3.0784	4.1238	2.6899	2.6899	3.4573	3.4573	1.0957	3.4786	1.0966	1.0966	2.7785	2.7785
C6	1.5223	3.5056	2.6307	2.6307	2.5248		4.2399	4.2167	3.3112	3.3112	2.7050	2.7050	3.4787	1.0956	2.7789	2.7789	1.0968	1.0968
H7	2.7672	1.0923	2.2173	2.2173	3.0784	4.2399		1.7866	2.5050	2.5050	3.0808	3.0808	2.4654	4.5402	3.8160	3.8160	4.8231	4.8231
H8	3.1199	1.0908	2.2744	2.2744	4.1238	4.2167	1.7866		2.9850	2.9850	2.4863	2.4863	3.8970	4.0635	4.8333	4.8333	4.9157	4.9157
H9	2.2783	2.2841	1.0924	3.1163	2.6899	3.3112	2.5050	2.9850		3.8882	1.7930	3.8051	2.6696	3.6746	3.7699	2.7008	3.3339	4.2457
H10	2.2783	2.2841	3.1163	1.0924	2.6899	3.3112	2.5050	2.9850	3.8882		3.8051	1.7930	2.6696	3.6746	2.7008	3.7699	4.2457	3.3339
H11	2.2139	2.2125	1.0941	2.7465	3.4573	2.7050	3.0808	2.4863	1.7930	3.8051		2.8969	3.7703	2.5076	4.3303	3.6874	2.9774	3.7436
H12	2.2139	2.2125	2.7465	1.0941	3.4573	2.7050	3.0808	2.4863	3.8051	1.7930	2.8969		3.7703	2.5076	3.6874	4.3303	3.7436	2.9774
H13	2.1739	2.8180	2.7101	2.7101	1.0957	3.4787	2.4654	3.8970	2.6696	2.6696	3.7703	3.7703		4.3173	1.7774	1.7774	3.7824	3.7824
H14	2.1669	3.6149	2.8337	2.8337	3.4786	1.0956	4.5402	4.0635	3.6746	3.6746	2.5076	2.5076	4.3173		3.7825	3.7825	1.7783	1.7783
H15	2.1695	3.7870	3.5037	2.8945	1.0966	2.7789	3.8160	4.8333	3.7699	2.7008	4.3303	3.6874	1.7774	3.7825		1.7792	3.1350	2.5818
H16	2.1695	3.7870	2.8945	3.5037	1.0966	2.7789	3.8160	4.8333	2.7008	3.7699	3.6874	4.3303	1.7774	3.7825	1.7792		2.5818	3.1350
H17	2.1657	4.1732	2.9656	3.5622	2.7785	1.0968	4.8231	4.9157	3.3339	4.2457	2.9774	3.7436	3.7824	1.7783	3.1350	2.5818		1.7776
H18	2.1657	4.1732	3.5622	2.9656	2.7785	1.0968	4.8231	4.9157	4.2457	3.3339	3.7436	2.9774	3.7824	1.7783	2.5818	3.1350	1.7776

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	89.070	C1	C3	H9	116.407
C1	C3	H11	111.030	C1	C4	C2	89.070
C1	C4	H10	116.407	C1	C4	H12	111.030
C1	C5	H13	110.821	C1	C5	H15	110.420
C1	C5	H16	110.420	C1	C6	H14	110.673
C1	C6	H17	110.512	C1	C6	H18	110.512
C2	C3	H9	117.349	C2	C3	H11	111.326
C2	C4	H10	117.349	C2	C4	H12	111.326
C3	C1	C4	88.359	C3	C1	C5	110.909
C3	C1	C6	116.471	C3	C2	C4	88.773
C3	C2	H7	111.816	C3	C2	H8	116.621
C4	C1	C5	110.909	C4	C1	C6	116.471
C4	C2	H7	111.816	C4	C2	H8	116.621
C5	C1	C6	111.728	H7	C2	H8	109.836
H9	C3	H11	110.181	H10	C4	H12	110.181
H13	C5	H15	108.337	H13	C5	H16	108.337
H14	C6	H17	108.403	H14	C6	H18	108.403
H15	C5	H16	108.429	H17	C6	H18	108.257

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.155
2	C	-0.441
3	C	-0.381
4	C	-0.381
5	C	-0.574
6	C	-0.596
7	H	0.220
8	H	0.212
9	H	0.207
10	H	0.207
11	H	0.217
12	H	0.217
13	H	0.210
14	H	0.205
15	H	0.208
16	H	0.208
17	H	0.209
18	H	0.209

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

	x	y	z	Total
	-0.022	0.063	0.000	0.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.175	0.269	0.000
y	0.269	-40.082	0.000
z	0.000	0.000	-39.908

Traceless
	x	y	z
x	0.820	0.269	0.000
y	0.269	-0.540	0.000
z	0.000	0.000	-0.280

Polar
3z²-r²	-0.560
x²-y²	0.907
xy	0.269
xz	0.000
yz	0.000

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

	x	y	z
x	8.335	-0.079	0.000
y	-0.079	9.057	0.000
z	0.000	0.000	8.237

<r²> (average value of r²) Å²

<r²>	168.541
(<r²>)^1/2	12.982

	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: mPW1PW91/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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