CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-236.959753
Energy at 298.15K	-236.974626
Nuclear repulsion energy	259.783606

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3030	3023	0.00
2	A_g	3003	2995	0.00
3	A_g	2952	2945	0.00
4	A_g	2895	2888	0.00
5	A_g	1509	1505	0.00
6	A_g	1486	1482	0.00
7	A_g	1402	1398	0.00
8	A_g	1339	1336	0.00
9	A_g	1177	1174	0.00
10	A_g	1161	1159	0.00
11	A_g	906	904	0.00
12	A_g	730	728	0.00
13	A_g	486	484	0.00
14	A_g	376	376	0.00
15	A_g	235	235	0.00
16	A_u	3030	3022	84.73
17	A_u	2995	2988	0.76
18	A_u	2945	2938	47.97
19	A_u	1489	1486	4.83
20	A_u	1465	1462	2.12
21	A_u	1380	1376	8.70
22	A_u	1308	1304	4.46
23	A_u	1040	1038	3.42
24	A_u	948	945	0.03
25	A_u	911	909	1.68
26	A_u	299	298	0.00
27	A_u	194	194	0.01
28	A_u	57	57	0.00
29	B_g	3015	3008	0.00
30	B_g	2995	2988	0.00
31	B_g	2945	2937	0.00
32	B_g	1474	1471	0.00
33	B_g	1470	1467	0.00
34	B_g	1371	1368	0.00
35	B_g	1322	1318	0.00
36	B_g	1135	1132	0.00
37	B_g	933	931	0.00
38	B_g	905	902	0.00
39	B_g	412	411	0.00
40	B_g	199	198	0.00
41	B_u	3019	3011	96.63
42	B_u	3005	2997	194.01
43	B_u	2950	2943	92.66
44	B_u	2909	2902	33.97
45	B_u	1495	1491	23.10
46	B_u	1485	1481	16.72
47	B_u	1392	1389	13.70
48	B_u	1284	1281	6.12
49	B_u	1146	1143	8.79
50	B_u	986	984	5.17
51	B_u	837	835	1.60
52	B_u	398	397	0.03
53	B_u	347	346	0.10
54	B_u	215	215	0.06

Unscaled Zero Point Vibrational Energy (zpe) 40195.9 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 40095.4 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/6-311G*

A	B	C
0.13797	0.09385	0.06108

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.783	0.000
C2	0.000	-0.783	0.000
H3	-1.059	1.107	0.000
H4	1.059	-1.107	0.000
C5	0.672	1.375	1.263
C6	0.672	1.375	-1.263
C7	-0.672	-1.375	1.263
C8	-0.672	-1.375	-1.263
H9	1.715	1.030	1.356
H10	1.715	1.030	-1.356
H11	-1.715	-1.030	1.356
H12	-1.715	-1.030	-1.356
H13	0.694	2.474	1.214
H14	0.147	1.103	2.189
H15	0.694	2.474	-1.214
H16	0.147	1.103	-2.189
H17	-0.694	-2.474	1.214
H18	-0.147	-1.103	2.189
H19	-0.694	-2.474	-1.214
H20	-0.147	-1.103	-2.189

Atom - Atom Distances (Å)

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5658	1.1071	2.1661	1.5487	1.5487	2.5892	2.5892	2.2009	2.2009	2.8408	2.8408	2.1943	2.2170	2.1943	2.2170	3.5444	2.8929	3.5444	2.8929
C2	1.5658		2.1661	1.1071	2.5892	2.5892	1.5487	1.5487	2.8408	2.8408	2.2009	2.2009	3.5444	2.8929	3.5444	2.8929	2.1943	2.2170	2.1943	2.2170
H3	1.1071	2.1661		3.0633	2.1596	2.1596	2.8115	2.8115	3.0890	3.0890	2.6151	2.6151	2.5326	2.4991	2.5326	2.4991	3.7987	3.2411	3.7987	3.2411
H4	2.1661	1.1071	3.0633		2.8115	2.8115	2.1596	2.1596	2.6151	2.6151	3.0890	3.0890	3.7987	3.2411	3.7987	3.2411	2.5326	2.4991	2.5326	2.4991
C5	1.5487	2.5892	2.1596	2.8115		2.5268	3.0609	3.9690	1.1026	2.8409	3.3904	4.2836	1.1006	1.0983	2.7102	3.5025	4.0846	2.7690	4.7768	4.3277
C6	1.5487	2.5892	2.1596	2.8115	2.5268		3.9690	3.0609	2.8409	1.1026	4.2836	3.3904	2.7102	3.5025	1.1006	1.0983	4.7768	4.3277	4.0846	2.7690
C7	2.5892	1.5487	2.8115	2.1596	3.0609	3.9690		2.5268	3.3904	4.2836	1.1026	2.8409	4.0846	2.7690	4.7768	4.3277	1.1006	1.0983	2.7102	3.5025
C8	2.5892	1.5487	2.8115	2.1596	3.9690	3.0609	2.5268		4.2836	3.3904	2.8409	1.1026	4.7768	4.3277	4.0846	2.7690	2.7102	3.5025	1.1006	1.0983
H9	2.2009	2.8408	3.0890	2.6151	1.1026	2.8409	3.3904	4.2836		2.7129	4.0022	4.8350	1.7745	1.7770	3.1201	3.8774	4.2551	2.9517	4.9691	4.5375
H10	2.2009	2.8408	3.0890	2.6151	2.8409	1.1026	4.2836	3.3904	2.7129		4.8350	4.0022	3.1201	3.8774	1.7745	1.7770	4.9691	4.5375	4.2551	2.9517
H11	2.8408	2.2009	2.6151	3.0890	3.3904	4.2836	1.1026	2.8409	4.0022	4.8350		2.7129	4.2551	2.9517	4.9691	4.5375	1.7745	1.7770	3.1201	3.8774
H12	2.8408	2.2009	2.6151	3.0890	4.2836	3.3904	2.8409	1.1026	4.8350	4.0022	2.7129		4.9691	4.5375	4.2551	2.9517	3.1201	3.8774	1.7745	1.7770
H13	2.1943	3.5444	2.5326	3.7987	1.1006	2.7102	4.0846	4.7768	1.7745	3.1201	4.2551	4.9691		1.7692	2.4276	3.7091	5.1392	3.8017	5.6837	5.0080
H14	2.2170	2.8929	2.4991	3.2411	1.0983	3.5025	2.7690	4.3277	1.7770	3.8774	2.9517	4.5375	1.7692		3.7091	4.3777	3.8017	2.2253	5.0080	4.9109
H15	2.1943	3.5444	2.5326	3.7987	2.7102	1.1006	4.7768	4.0846	3.1201	1.7745	4.9691	4.2551	2.4276	3.7091		1.7692	5.6837	5.0080	5.1392	3.8017
H16	2.2170	2.8929	2.4991	3.2411	3.5025	1.0983	4.3277	2.7690	3.8774	1.7770	4.5375	2.9517	3.7091	4.3777	1.7692		5.0080	4.9109	3.8017	2.2253
H17	3.5444	2.1943	3.7987	2.5326	4.0846	4.7768	1.1006	2.7102	4.2551	4.9691	1.7745	3.1201	5.1392	3.8017	5.6837	5.0080		1.7692	2.4276	3.7091
H18	2.8929	2.2170	3.2411	2.4991	2.7690	4.3277	1.0983	3.5025	2.9517	4.5375	1.7770	3.8774	3.8017	2.2253	5.0080	4.9109	1.7692		3.7091	4.3777
H19	3.5444	2.1943	3.7987	2.5326	4.7768	4.0846	2.7102	1.1006	4.9691	4.2551	3.1201	1.7745	5.6837	5.0080	5.1392	3.8017	2.4276	3.7091		1.7692
H20	2.8929	2.2170	3.2411	2.4991	4.3277	2.7690	3.5025	1.0983	4.5375	2.9517	3.8774	1.7770	5.0080	4.9109	3.8017	2.2253	3.7091	4.3777	1.7692

picture of Butane, 2,3-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	107.016	C1	C2	C7	112.473
C1	C2	C8	112.473	C1	C5	H9	111.106
C1	C5	H13	110.704	C1	C5	H14	112.659
C1	C6	H10	111.106	C1	C6	H15	110.704
C1	C6	H16	112.659	C2	C1	H3	107.016
C2	C1	C5	112.473	C2	C1	C6	112.473
C2	C7	H11	111.106	C2	C7	H17	110.704
C2	C7	H18	112.659	C2	C8	H12	111.106
C2	C8	H19	110.704	C2	C8	H20	112.659
H3	C1	C5	107.651	H3	C1	C6	107.651
H4	C2	C7	107.651	H4	C2	C8	107.651
C5	C1	C6	109.326	C7	C2	C8	109.326
H9	C5	H13	107.304	H9	C5	H14	107.685
H10	C6	H15	107.304	H10	C6	H16	107.685
H11	C7	H17	107.304	H11	C7	H18	107.685
H12	C8	H19	107.304	H12	C8	H20	107.685
H13	C5	H14	107.139	H15	C6	H16	107.139
H17	C7	H18	107.139	H19	C8	H20	107.139

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.161
2	C	-0.161
3	H	0.173
4	H	0.173
5	C	-0.590
6	C	-0.590
7	C	-0.590
8	C	-0.590
9	H	0.188
10	H	0.188
11	H	0.188
12	H	0.188
13	H	0.194
14	H	0.202
15	H	0.194
16	H	0.202
17	H	0.194
18	H	0.202
19	H	0.194
20	H	0.202

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.909	-0.575	0.000
y	-0.575	-42.882	0.000
z	0.000	0.000	-43.550

Traceless
	x	y	z
x	0.307	-0.575	0.000
y	-0.575	0.348	0.000
z	0.000	0.000	-0.655

Polar
3z²-r²	-1.310
x²-y²	-0.027
xy	-0.575
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	213.293
(<r²>)^1/2	14.605

All results from a given calculation for C₆H₁₄ (Butane, 2,3-dimethyl-)

using model chemistry: BLYP/6-311G*

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, 2,3-dimethyl-)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₆H₁₄ (Butane, 2,3-dimethyl-)