CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-236.999029
Energy at 298.15K	-237.014076
Nuclear repulsion energy	262.246300

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_g	3146	3010	0.00
2	A_g	3120	2985	0.00
3	A_g	3052	2920	0.00
4	A_g	3003	2873	0.00
5	A_g	1551	1484	0.00
6	A_g	1529	1463	0.00
7	A_g	1444	1382	0.00
8	A_g	1395	1334	0.00
9	A_g	1224	1171	0.00
10	A_g	1205	1153	0.00
11	A_g	962	920	0.00
12	A_g	766	733	0.00
13	A_g	497	475	0.00
14	A_g	391	374	0.00
15	A_g	241	231	0.00
16	A_u	3146	3009	61.01
17	A_u	3115	2980	0.87
18	A_u	3047	2915	46.72
19	A_u	1532	1465	5.25
20	A_u	1507	1441	1.37
21	A_u	1425	1363	10.14
22	A_u	1351	1292	3.59
23	A_u	1100	1053	1.69
24	A_u	981	939	0.61
25	A_u	935	895	2.82
26	A_u	314	300	0.01
27	A_u	197	189	0.04
28	A_u	59	56	0.00
29	B_g	3133	2998	0.00
30	B_g	3115	2980	0.00
31	B_g	3046	2914	0.00
32	B_g	1516	1450	0.00
33	B_g	1511	1445	0.00
34	B_g	1420	1359	0.00
35	B_g	1365	1306	0.00
36	B_g	1188	1137	0.00
37	B_g	971	929	0.00
38	B_g	927	887	0.00
39	B_g	426	407	0.00
40	B_g	203	194	0.00
41	B_u	3136	3001	76.44
42	B_u	3121	2986	141.63
43	B_u	3050	2918	67.90
44	B_u	3017	2887	37.71
45	B_u	1536	1469	18.44
46	B_u	1526	1460	17.49
47	B_u	1437	1374	13.92
48	B_u	1317	1260	6.87
49	B_u	1187	1136	8.41
50	B_u	1009	965	7.69
51	B_u	885	846	2.68
52	B_u	405	388	0.11
53	B_u	350	335	0.14
54	B_u	219	210	0.03

Unscaled Zero Point Vibrational Energy (zpe) 41622.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 39820.2 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
0.14061	0.09602	0.06247

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.774	0.000
C2	0.000	-0.774	0.000
H3	-1.054	1.098	0.000
H4	1.054	-1.098	0.000
C5	0.669	1.356	1.250
C6	0.669	1.356	-1.250
C7	-0.669	-1.356	1.250
C8	-0.669	-1.356	-1.250
H9	1.706	1.004	1.339
H10	1.706	1.004	-1.339
H11	-1.706	-1.004	1.339
H12	-1.706	-1.004	-1.339
H13	0.698	2.451	1.200
H14	0.144	1.085	2.172
H15	0.698	2.451	-1.200
H16	0.144	1.085	-2.172
H17	-0.698	-2.451	1.200
H18	-0.144	-1.085	2.172
H19	-0.698	-2.451	-1.200
H20	-0.144	-1.085	-2.172

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		1.5474	1.1025	2.1476	1.5331	1.5331	2.5585	2.5585	2.1810	2.1810	2.8041	2.8041	2.1768	2.1988	2.1768	2.1988	3.5103	2.8625	3.5103	2.8625
C2	1.5474		2.1476	1.1025	2.5585	2.5585	1.5331	1.5331	2.8041	2.8041	2.1810	2.1810	3.5103	2.8625	3.5103	2.8625	2.1768	2.1988	2.1768	2.1988
H3	1.1025	2.1476		3.0432	2.1448	2.1448	2.7802	2.7802	3.0691	3.0691	2.5756	2.5756	2.5176	2.4804	2.5176	2.4804	3.7624	3.2108	3.7624	3.2108
H4	2.1476	1.1025	3.0432		2.7802	2.7802	2.1448	2.1448	2.5756	2.5756	3.0691	3.0691	3.7624	3.2108	3.7624	3.2108	2.5176	2.4804	2.5176	2.4804
C5	1.5331	2.5585	2.1448	2.7802		2.5008	3.0239	3.9240	1.0983	2.8114	3.3493	4.2326	1.0964	1.0944	2.6840	3.4728	4.0446	2.7332	4.7287	4.2817
C6	1.5331	2.5585	2.1448	2.7802	2.5008		3.9240	3.0239	2.8114	1.0983	4.2326	3.3493	2.6840	3.4728	1.0964	1.0944	4.7287	4.2817	4.0446	2.7332
C7	2.5585	1.5331	2.7802	2.1448	3.0239	3.9240		2.5008	3.3493	4.2326	1.0983	2.8114	4.0446	2.7332	4.7287	4.2817	1.0964	1.0944	2.6840	3.4728
C8	2.5585	1.5331	2.7802	2.1448	3.9240	3.0239	2.5008		4.2326	3.3493	2.8114	1.0983	4.7287	4.2817	4.0446	2.7332	2.6840	3.4728	1.0964	1.0944
H9	2.1810	2.8041	3.0691	2.5756	1.0983	2.8114	3.3493	4.2326		2.6782	3.9589	4.7797	1.7691	1.7718	3.0915	3.8434	4.2106	2.9124	4.9149	4.4850
H10	2.1810	2.8041	3.0691	2.5756	2.8114	1.0983	4.2326	3.3493	2.6782		4.7797	3.9589	3.0915	3.8434	1.7691	1.7718	4.9149	4.4850	4.2106	2.9124
H11	2.8041	2.1810	2.5756	3.0691	3.3493	4.2326	1.0983	2.8114	3.9589	4.7797		2.6782	4.2106	2.9124	4.9149	4.4850	1.7691	1.7718	3.0915	3.8434
H12	2.8041	2.1810	2.5756	3.0691	4.2326	3.3493	2.8114	1.0983	4.7797	3.9589	2.6782		4.9149	4.4850	4.2106	2.9124	3.0915	3.8434	1.7691	1.7718
H13	2.1768	3.5103	2.5176	3.7624	1.0964	2.6840	4.0446	4.7287	1.7691	3.0915	4.2106	4.9149		1.7647	2.3999	3.6794	5.0958	3.7625	5.6327	4.9579
H14	2.1988	2.8625	2.4804	3.2108	1.0944	3.4728	2.7332	4.2817	1.7718	3.8434	2.9124	4.4850	1.7647		3.6794	4.3436	3.7625	2.1900	4.9579	4.8644
H15	2.1768	3.5103	2.5176	3.7624	2.6840	1.0964	4.7287	4.0446	3.0915	1.7691	4.9149	4.2106	2.3999	3.6794		1.7647	5.6327	4.9579	5.0958	3.7625
H16	2.1988	2.8625	2.4804	3.2108	3.4728	1.0944	4.2817	2.7332	3.8434	1.7718	4.4850	2.9124	3.6794	4.3436	1.7647		4.9579	4.8644	3.7625	2.1900
H17	3.5103	2.1768	3.7624	2.5176	4.0446	4.7287	1.0964	2.6840	4.2106	4.9149	1.7691	3.0915	5.0958	3.7625	5.6327	4.9579		1.7647	2.3999	3.6794
H18	2.8625	2.1988	3.2108	2.4804	2.7332	4.2817	1.0944	3.4728	2.9124	4.4850	1.7718	3.8434	3.7625	2.1900	4.9579	4.8644	1.7647		3.6794	4.3436
H19	3.5103	2.1768	3.7624	2.5176	4.7287	4.0446	2.6840	1.0964	4.9149	4.2106	3.0915	1.7691	5.6327	4.9579	5.0958	3.7625	2.3999	3.6794		1.7647
H20	2.8625	2.1988	3.2108	2.4804	4.2817	2.7332	3.4728	1.0944	4.4850	2.9124	3.8434	1.7718	4.9579	4.8644	3.7625	2.1900	3.6794	4.3436	1.7647

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	107.080	C1	C2	C7	112.308
C1	C2	C8	112.308	C1	C5	H9	110.878
C1	C5	H13	110.656	C1	C5	H14	112.545
C1	C6	H10	110.878	C1	C6	H15	110.656
C1	C6	H16	112.545	C2	C1	H3	107.080
C2	C1	C5	112.308	C2	C1	C6	112.308
C2	C7	H11	110.878	C2	C7	H17	110.656
C2	C7	H18	112.545	C2	C8	H12	110.878
C2	C8	H19	110.656	C2	C8	H20	112.545
H3	C1	C5	107.814	H3	C1	C6	107.814
H4	C2	C7	107.814	H4	C2	C8	107.814
C5	C1	C6	109.296	C7	C2	C8	109.296
H9	C5	H13	107.427	H9	C5	H14	107.804
H10	C6	H15	107.427	H10	C6	H16	107.804
H11	C7	H17	107.427	H11	C7	H18	107.804
H12	C8	H19	107.427	H12	C8	H20	107.804
H13	C5	H14	107.314	H15	C6	H16	107.314
H17	C7	H18	107.314	H19	C8	H20	107.314

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	ESP
1	C	-0.102	0.310
2	C	-0.102	0.318
3	H	0.145	-0.019
4	H	0.145	-0.017
5	C	-0.513	-0.479
6	C	-0.513	-0.479
7	C	-0.513	-0.502
8	C	-0.513	-0.502
9	H	0.160	0.106
10	H	0.160	0.106
11	H	0.160	0.113
12	H	0.160	0.113
13	H	0.163	0.119
14	H	0.168	0.108
15	H	0.163	0.119
16	H	0.168	0.108
17	H	0.163	0.125
18	H	0.168	0.114
19	H	0.163	0.125
20	H	0.168	0.114

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	0.003	0.002	0.000	0.003

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.121	-0.402	0.000
y	-0.402	-41.131	0.000
z	0.000	0.000	-41.660

Traceless
	x	y	z
x	0.275	-0.402	0.000
y	-0.402	0.260	0.000
z	0.000	0.000	-0.534

Polar
3z²-r²	-1.069
x²-y²	0.010
xy	-0.402
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>	208.235
(<r²>)^1/2	14.430

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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