CCCBDB calculation results Page

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

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

Geometric Data calculated at BLYP/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-235.679906
Energy at 298.15K	-235.693087
HF Energy	-235.679906
Nuclear repulsion energy	252.004297

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3039	3014	91.98
2	A'	3019	2994	51.65
3	A'	3016	2992	28.83
4	A'	3010	2986	12.16
5	A'	2989	2964	28.06
6	A'	2977	2953	13.68
7	A'	2955	2931	35.94
8	A'	2949	2925	31.90
9	A'	1500	1488	1.46
10	A'	1495	1483	1.18
11	A'	1484	1472	3.52
12	A'	1474	1462	0.08
13	A'	1409	1398	0.09
14	A'	1390	1379	2.83
15	A'	1286	1275	4.35
16	A'	1266	1256	2.66
17	A'	1206	1196	5.16
18	A'	1183	1174	0.55
19	A'	981	973	0.41
20	A'	962	954	0.15
21	A'	927	920	0.17
22	A'	890	883	0.17
23	A'	844	837	0.16
24	A'	693	687	1.22
25	A'	589	584	0.91
26	A'	387	384	0.38
27	A'	340	337	0.01
28	A'	123	122	0.02
29	A"	3019	2994	18.21
30	A"	3013	2988	55.51
31	A"	3005	2981	7.96
32	A"	2972	2948	83.43
33	A"	1499	1487	4.61
34	A"	1478	1466	0.07
35	A"	1470	1458	0.86
36	A"	1252	1242	0.01
37	A"	1233	1223	0.13
38	A"	1200	1190	0.11
39	A"	1158	1149	2.56
40	A"	1071	1062	0.03
41	A"	973	965	0.00
42	A"	915	907	0.97
43	A"	847	840	0.01
44	A"	775	769	0.19
45	A"	378	375	0.06
46	A"	295	293	0.02
47	A"	259	257	0.01
48	A"	220	219	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35705.0 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 35415.7 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 BLYP/6-31G*

A	B	C
0.16213	0.10053	0.09199

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.107	0.404	0.000
C2	0.417	-1.746	0.000
C3	-0.107	-0.692	1.126
C4	-0.107	-0.692	-1.126
C5	1.125	1.319	0.000
C6	-1.287	1.385	0.000
H7	1.350	-2.311	0.000
H8	-0.382	-2.486	0.000
H9	0.893	-0.967	1.463
H10	0.893	-0.967	-1.463
H11	-0.956	-1.362	1.141
H12	-0.956	-1.362	-1.141
H13	2.058	0.747	0.000
H14	-2.247	0.862	0.000
H15	1.133	1.961	-0.884
H16	1.133	1.961	0.884
H17	-1.261	2.027	0.884
H18	-1.261	2.027	-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		2.2129	1.5713	1.5713	1.5350	1.5350	3.0809	2.9032	2.2405	2.2405	2.2672	2.2672	2.1918	2.1890	2.1777	2.1777	2.1788	2.1788
C2	2.2129		1.6293	1.6293	3.1462	3.5652	1.0906	1.0891	1.7244	1.7244	1.8256	1.8256	2.9847	3.7289	3.8775	3.8775	4.2230	4.2230
C3	1.5713	1.6293		2.2526	2.6137	2.6413	2.4520	2.1364	1.0906	2.7892	1.0817	2.5116	2.8329	2.8750	3.5517	2.9380	2.9636	3.5728
C4	1.5713	1.6293	2.2526		2.6137	2.6413	2.4520	2.1364	2.7892	1.0906	2.5116	1.0817	2.8329	2.8750	2.9380	3.5517	3.5728	2.9636
C5	1.5350	3.1462	2.6137	2.6137		2.4132	3.6370	4.0931	2.7243	2.7243	3.5807	3.5807	1.0941	3.4033	1.0923	1.0923	2.6409	2.6409
C6	1.5350	3.5652	2.6413	2.6413	2.4132		4.5405	3.9761	3.5253	3.5253	2.9933	2.9933	3.4052	1.0933	2.6397	2.6397	1.0926	1.0926
H7	3.0809	1.0906	2.4520	2.4520	3.6370	4.5405		1.7410	2.0381	2.0381	2.7418	2.7418	3.1387	4.7971	4.3674	4.3674	5.1395	5.1395
H8	2.9032	1.0891	2.1364	2.1364	4.0931	3.9761	1.7410		2.4644	2.4644	1.7010	1.7010	4.0506	3.8333	4.7804	4.7804	4.6824	4.6824
H9	2.2405	1.7244	1.0906	2.7892	2.7243	3.5253	2.0381	2.4644		2.9257	1.9179	3.2174	2.5368	3.9180	3.7601	2.9942	3.7337	4.3717
H10	2.2405	1.7244	2.7892	1.0906	2.7243	3.5253	2.0381	2.4644	2.9257		3.2174	1.9179	2.5368	3.9180	2.9942	3.7601	4.3717	3.7337
H11	2.2672	1.8256	1.0817	2.5116	3.5807	2.9933	2.7418	1.7010	1.9179	3.2174		2.2810	3.8512	2.8140	4.4162	3.9332	3.4127	3.9597
H12	2.2672	1.8256	2.5116	1.0817	3.5807	2.9933	2.7418	1.7010	3.2174	1.9179	2.2810		3.8512	2.8140	3.9332	4.4162	3.9597	3.4127
H13	2.1918	2.9847	2.8329	2.8329	1.0941	3.4052	3.1387	4.0506	2.5368	2.5368	3.8512	3.8512		4.3066	1.7636	1.7636	3.6649	3.6649
H14	2.1890	3.7289	2.8750	2.8750	3.4033	1.0933	4.7971	3.8333	3.9180	3.9180	2.8140	2.8140	4.3066		3.6622	3.6622	1.7638	1.7638
H15	2.1777	3.8775	3.5517	2.9380	1.0923	2.6397	4.3674	4.7804	3.7601	2.9942	4.4162	3.9332	1.7636	3.6622		1.7681	2.9762	2.3942
H16	2.1777	3.8775	2.9380	3.5517	1.0923	2.6397	4.3674	4.7804	2.9942	3.7601	3.9332	4.4162	1.7636	3.6622	1.7681		2.3942	2.9762
H17	2.1788	4.2230	2.9636	3.5728	2.6409	1.0926	5.1395	4.6824	3.7337	4.3717	3.4127	3.9597	3.6649	1.7638	2.9762	2.3942		1.7677
H18	2.1788	4.2230	3.5728	2.9636	2.6409	1.0926	5.1395	4.6824	4.3717	3.7337	3.9597	3.4127	3.6649	1.7638	2.3942	2.9762	1.7677

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	87.463	C1	C3	H9	113.405
C1	C3	H11	116.206	C1	C4	C2	87.463
C1	C4	H10	113.405	C1	C4	H12	116.206
C1	C5	H13	111.860	C1	C5	H15	110.840
C1	C5	H16	110.840	C1	C6	H14	111.682
C1	C6	H17	110.915	C1	C6	H18	110.915
C2	C3	H9	75.820	C2	C3	H11	81.979
C2	C4	H10	75.820	C2	C4	H12	81.979
C3	C1	C4	91.576	C3	C1	C5	114.575
C3	C1	C6	116.480	C3	C2	C4	87.460
C3	C2	H7	127.600	C3	C2	H8	101.758
C4	C1	C5	114.575	C4	C1	C6	116.480
C4	C2	H7	127.600	C4	C2	H8	101.758
C5	C1	C6	103.638	H7	C2	H8	106.016
H9	C3	H11	123.995	H10	C4	H12	123.995
H13	C5	H15	107.534	H13	C5	H16	107.534
H14	C6	H17	107.587	H14	C6	H18	107.587
H15	C5	H16	108.064	H17	C6	H18	107.986

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.174
2	C	-0.245
3	C	-0.252
4	C	-0.252
5	C	-0.428
6	C	-0.428
7	H	0.121
8	H	0.116
9	H	0.113
10	H	0.113
11	H	0.113
12	H	0.113
13	H	0.125
14	H	0.121
15	H	0.125
16	H	0.125
17	H	0.124
18	H	0.124

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

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

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.670	0.245	0.000
y	0.245	-40.435	0.000
z	0.000	0.000	-40.249

Traceless
	x	y	z
x	0.672	0.245	0.000
y	0.245	-0.476	0.000
z	0.000	0.000	-0.197

Polar
3z²-r²	-0.393
x²-y²	0.765
xy	0.245
xz	0.000
yz	0.000

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

	x	y	z
x	9.132	-0.083	0.000
y	-0.083	9.931	0.000
z	0.000	0.000	8.957

<r²> (average value of r²) Å²

<r²>	171.710
(<r²>)^1/2	13.104

	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: BLYP/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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