CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-41.097587
Energy at 298.15K	-41.113113
Nuclear repulsion energy	152.851703

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	2939	113.80
2	A'	3240	2927	228.87
3	A'	3237	2925	9.96
4	A'	3227	2915	2.01
5	A'	3187	2879	8.28
6	A'	3177	2870	47.07
7	A'	3164	2859	72.86
8	A'	3160	2855	15.23
9	A'	1651	1492	9.73
10	A'	1642	1484	5.64
11	A'	1640	1482	3.54
12	A'	1622	1465	0.00
13	A'	1614	1458	0.23
14	A'	1567	1416	3.38
15	A'	1551	1401	1.69
16	A'	1539	1391	3.62
17	A'	1502	1356	0.20
18	A'	1388	1254	3.16
19	A'	1341	1211	6.15
20	A'	1184	1069	0.86
21	A'	1096	990	0.23
22	A'	1087	982	1.81
23	A'	1004	907	0.16
24	A'	937	846	0.16
25	A'	746	674	0.10
26	A'	510	461	0.04
27	A'	431	389	0.18
28	A'	375	339	0.01
29	A'	293	264	0.02
30	A'	267	241	0.01
31	A"	3260	2945	65.27
32	A"	3241	2928	101.43
33	A"	3233	2921	31.13
34	A"	3227	2915	0.45
35	A"	3194	2885	18.86
36	A"	3167	2861	55.56
37	A"	1645	1486	0.04
38	A"	1634	1476	8.82
39	A"	1619	1462	0.04
40	A"	1614	1458	0.07
41	A"	1541	1392	4.82
42	A"	1445	1306	0.48
43	A"	1353	1222	2.51
44	A"	1196	1081	0.00
45	A"	1079	975	0.28
46	A"	1035	935	0.01
47	A"	1005	908	0.01
48	A"	836	755	1.12
49	A"	442	400	0.12
50	A"	352	318	0.00
51	A"	307	277	0.00
52	A"	267	241	0.00
53	A"	215	194	0.00
54	A"	85	76	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43810.6 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 39578.5 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 HF/CEP-121G*

A	B	C
0.14211	0.08217	0.08183

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.030	-2.202	0.000
C2	0.821	-0.881	0.000
C3	0.000	0.435	0.000
C4	0.997	1.614	0.000
C5	-0.886	0.536	1.260
C6	-0.886	0.536	-1.260
H7	0.475	2.570	0.000
H8	0.719	-3.044	0.000
H9	-0.293	0.439	2.168
H10	-0.293	0.439	-2.168
H11	-1.653	-0.233	1.280
H12	-1.653	-0.233	-1.280
H13	-1.392	1.499	1.298
H14	-1.392	1.499	-1.298
H15	-0.602	-2.300	0.879
H16	-0.602	-2.300	-0.879
H17	1.477	-0.874	0.871
H18	1.477	-0.874	-0.871
H19	1.639	1.588	0.879
H20	1.639	1.588	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5393	2.6373	3.9368	3.1499	3.1499	4.7923	1.0880	3.4319	3.4319	2.8893	2.8893	4.1717	4.1717	1.0867	1.0867	2.1485	2.1485	4.2100	4.2100
C2	1.5393		1.5517	2.5020	2.5515	2.5515	3.4685	2.1650	2.7718	2.7718	2.8605	2.8605	3.4997	3.4997	2.1933	2.1933	1.0903	1.0903	2.7459	2.7459
C3	2.6373	1.5517		1.5440	1.5434	1.5434	2.1867	3.5527	2.1873	2.1873	2.1955	2.1955	2.1801	2.1801	2.9359	2.9359	2.1575	2.1575	2.1878	2.1878
C4	3.9368	2.5020	1.5440		2.5089	2.5089	1.0885	4.6667	2.7824	2.7824	3.4752	3.4752	2.7206	2.7206	4.3191	4.3191	2.6798	2.6798	1.0887	1.0887
C5	3.1499	2.5515	1.5434	2.5089		2.5193	2.7523	4.1206	1.0890	3.4796	1.0869	2.7627	1.0885	2.7791	2.8762	3.5639	2.7794	3.4802	2.7614	3.4719
C6	3.1499	2.5515	1.5434	2.5089	2.5193		2.7523	4.1206	3.4796	1.0890	2.7627	1.0869	2.7791	1.0885	3.5639	2.8762	3.4802	2.7794	3.4719	2.7614
H7	4.7923	3.4685	2.1867	1.0885	2.7523	2.7523		5.6190	3.1348	3.1348	3.7453	3.7453	2.5129	2.5129	5.0648	5.0648	3.6908	3.6908	1.7577	1.7577
H8	1.0880	2.1650	3.5527	4.6667	4.1206	4.1206	5.6190		4.2255	4.2255	3.8944	3.8944	5.1749	5.1749	1.7517	1.7517	2.4581	2.4581	4.8037	4.8037
H9	3.4319	2.7718	2.1873	2.7824	1.0890	3.4796	3.1348	4.2255		4.3352	1.7582	3.7673	1.7573	3.7868	3.0435	4.1089	2.5571	3.7535	2.5903	3.7856
H10	3.4319	2.7718	2.1873	2.7824	3.4796	1.0890	3.1348	4.2255	4.3352		3.7673	1.7582	3.7868	1.7573	4.1089	3.0435	3.7535	2.5571	3.7856	2.5903
H11	2.8893	2.8605	2.1955	3.4752	1.0869	2.7627	3.7453	3.8944	1.7582	3.7673		2.5608	1.7524	3.1173	2.3540	3.1690	3.2217	3.8521	3.7836	4.3379
H12	2.8893	2.8605	2.1955	3.4752	2.7627	1.0869	3.7453	3.8944	3.7673	1.7582	2.5608		3.1173	1.7524	3.1690	2.3540	3.8521	3.2217	4.3379	3.7836
H13	4.1717	3.4997	2.1801	2.7206	1.0885	2.7791	2.5129	5.1749	1.7573	3.7868	1.7524	3.1173		2.5954	3.9037	4.4499	3.7477	4.3087	3.0601	3.7319
H14	4.1717	3.4997	2.1801	2.7206	2.7791	1.0885	2.5129	5.1749	3.7868	1.7573	3.1173	1.7524	2.5954		4.4499	3.9037	4.3087	3.7477	3.7319	3.0601
H15	1.0867	2.1933	2.9359	4.3191	2.8762	3.5639	5.0648	1.7517	3.0435	4.1089	2.3540	3.1690	3.9037	4.4499		1.7578	2.5212	3.0688	4.4878	4.8198
H16	1.0867	2.1933	2.9359	4.3191	3.5639	2.8762	5.0648	1.7517	4.1089	3.0435	3.1690	2.3540	4.4499	3.9037	1.7578		3.0688	2.5212	4.8198	4.4878
H17	2.1485	1.0903	2.1575	2.6798	2.7794	3.4802	3.6908	2.4581	2.5571	3.7535	3.2217	3.8521	3.7477	4.3087	2.5212	3.0688		1.7415	2.4675	3.0249
H18	2.1485	1.0903	2.1575	2.6798	3.4802	2.7794	3.6908	2.4581	3.7535	2.5571	3.8521	3.2217	4.3087	3.7477	3.0688	2.5212	1.7415		3.0249	2.4675
H19	4.2100	2.7459	2.1878	1.0887	2.7614	3.4719	1.7577	4.8037	2.5903	3.7856	3.7836	4.3379	3.0601	3.7319	4.4878	4.8198	2.4675	3.0249		1.7581
H20	4.2100	2.7459	2.1878	1.0887	3.4719	2.7614	1.7577	4.8037	3.7856	2.5903	4.3379	3.7836	3.7319	3.0601	4.8198	4.4878	3.0249	2.4675	1.7581

picture of Butane, 2,2-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.125	C1	C2	H17	108.369
C1	C2	H18	108.369	C2	C1	H8	109.792
C2	C1	H15	112.123	C2	C1	H16	112.123
C2	C3	C4	107.843	C2	C3	C5	111.052
C2	C3	C6	111.052	C3	C2	H17	108.221
C3	C2	H18	108.221	C3	C4	H7	111.155
C3	C4	H19	111.232	C3	C4	H20	111.232
C3	C5	H9	111.211	C3	C5	H11	112.003
C3	C5	H13	110.669	C3	C6	H10	111.211
C3	C6	H12	112.003	C3	C6	H14	110.669
C4	C3	C5	108.708	C4	C3	C6	108.708
C5	C3	C6	109.406	H7	C4	H19	107.676
H7	C4	H20	107.676	H8	C1	H15	107.311
H8	C1	H16	107.311	H9	C5	H11	107.813
H9	C5	H13	107.614	H10	C6	H12	107.813
H10	C6	H14	107.614	H11	C5	H13	107.332
H12	C6	H14	107.332	H15	C1	H16	107.950
H17	C2	H18	105.994	H19	C4	H20	107.694

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.538
2	C	-0.299
3	C	0.289
4	C	-0.563
5	C	-0.591
6	C	-0.591
7	H	0.168
8	H	0.168
9	H	0.165
10	H	0.165
11	H	0.171
12	H	0.171
13	H	0.165
14	H	0.165
15	H	0.161
16	H	0.161
17	H	0.153
18	H	0.153
19	H	0.165
20	H	0.165

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

	x	y	z	Total
	0.034	-0.047	0.000	0.059
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.424	-0.371	0.000
y	-0.371	-42.622	0.000
z	0.000	0.000	-42.272

Traceless
	x	y	z
x	0.023	-0.371	0.000
y	-0.371	-0.274	0.000
z	0.000	0.000	0.251

Polar
3z²-r²	0.502
x²-y²	0.198
xy	-0.371
xz	0.000
yz	0.000

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

	x	y	z
x	10.507	0.016	-0.000
y	0.016	9.676	0.000
z	-0.000	0.000	9.679

<r²> (average value of r²) Å²

<r²>	167.518
(<r²>)^1/2	12.943

All results from a given calculation for C₆H₁₄ (Butane, 2,2-dimethyl-)

using model chemistry: HF/CEP-121G*

States and conformations

	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 C6H14 (Butane, 2,2-dimethyl-)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₆H₁₄ (Butane, 2,2-dimethyl-)