CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-237.014249
Energy at 298.15K	-237.029483
HF Energy	-237.014249
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3162	2999	0.00
2	A_g	3135	2974	0.00
3	A_g	3064	2906	0.00
4	A_g	3029	2873	0.00
5	A_g	1572	1491	0.00
6	A_g	1538	1459	0.00
7	A_g	1461	1386	0.00
8	A_g	1406	1334	0.00
9	A_g	1236	1173	0.00
10	A_g	1216	1154	0.00
11	A_g	976	926	0.00
12	A_g	776	736	0.00
13	A_g	513	487	0.00
14	A_g	421	399	0.00
15	A_g	247	234	0.00
16	A_u	3161	2999	59.02
17	A_u	3130	2969	1.92
18	A_u	3059	2902	46.31
19	A_u	1550	1470	5.18
20	A_u	1517	1439	1.94
21	A_u	1444	1370	11.13
22	A_u	1361	1291	3.42
23	A_u	1114	1056	1.97
24	A_u	993	941	0.76
25	A_u	953	904	2.41
26	A_u	342	325	0.01
27	A_u	198	188	0.03
28	A_u	79	75	0.00
29	B_g	3148	2986	0.00
30	B_g	3130	2969	0.00
31	B_g	3058	2901	0.00
32	B_g	1526	1448	0.00
33	B_g	1522	1444	0.00
34	B_g	1439	1365	0.00
35	B_g	1378	1307	0.00
36	B_g	1200	1138	0.00
37	B_g	981	930	0.00
38	B_g	949	900	0.00
39	B_g	435	413	0.00
40	B_g	198	188	0.00
41	B_u	3151	2989	81.02
42	B_u	3136	2975	143.30
43	B_u	3062	2904	70.54
44	B_u	3042	2885	35.12
45	B_u	1548	1468	25.27
46	B_u	1537	1458	12.12
47	B_u	1456	1381	15.74
48	B_u	1324	1256	5.78
49	B_u	1201	1140	7.72
50	B_u	1017	964	6.71
51	B_u	895	849	2.04
52	B_u	425	403	0.04
53	B_u	358	339	0.08
54	B_u	219	208	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41994.4 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 39831.7 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 wB97X-D/6-31G*

A	B	C
0.14028	0.09657	0.06264

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.231	0.752	0.000
C2	0.231	-0.752	0.000
H3	-1.332	0.752	0.000
H4	1.332	-0.752	0.000
C5	0.231	1.551	1.229
C6	0.231	1.551	-1.229
C7	-0.231	-1.551	1.229
C8	-0.231	-1.551	-1.229
H9	1.321	1.670	1.221
H10	1.321	1.670	-1.221
H11	-1.321	-1.670	1.221
H12	-1.321	-1.670	-1.221
H13	-0.208	2.555	1.222
H14	-0.044	1.095	2.181
H15	-0.208	2.555	-1.222
H16	-0.044	1.095	-2.181
H17	0.208	-2.555	1.222
H18	0.044	-1.095	2.181
H19	0.208	-2.555	-1.222
H20	0.044	-1.095	-2.181

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		1.5722	1.1014	2.1684	1.5364	1.5364	2.6094	2.6094	2.1778	2.1778	2.9233	2.9233	2.1785	2.2154	2.1785	2.2154	3.5520	2.8708	3.5520	2.8708
C2	1.5722		2.1684	1.1014	2.6094	2.6094	1.5364	1.5364	2.9233	2.9233	2.1778	2.1778	3.5520	2.8708	3.5520	2.8708	2.1785	2.2154	2.1785	2.2154
H3	1.1014	2.1684		3.0592	2.1420	2.1420	2.8328	2.8328	3.0616	3.0616	2.7127	2.7127	2.4510	2.5557	2.4510	2.5557	3.8470	3.1719	3.8470	3.1719
H4	2.1684	1.1014	3.0592		2.8328	2.8328	2.1420	2.1420	2.7127	2.7127	3.0616	3.0616	3.8470	3.1719	3.8470	3.1719	2.4510	2.5557	2.4510	2.5557
C5	1.5364	2.6094	2.1420	2.8328		2.4572	3.1352	3.9834	1.0973	2.6840	3.5753	4.3338	1.0955	1.0902	2.6847	3.4503	4.1052	2.8183	4.7812	4.3195
C6	1.5364	2.6094	2.1420	2.8328	2.4572		3.9834	3.1352	2.6840	1.0973	4.3338	3.5753	2.6847	3.4503	1.0955	1.0902	4.7812	4.3195	4.1052	2.8183
C7	2.6094	1.5364	2.8328	2.1420	3.1352	3.9834		2.4572	3.5753	4.3338	1.0973	2.6840	4.1052	2.8183	4.7812	4.3195	1.0955	1.0902	2.6847	3.4503
C8	2.6094	1.5364	2.8328	2.1420	3.9834	3.1352	2.4572		4.3338	3.5753	2.6840	1.0973	4.7812	4.3195	4.1052	2.8183	2.6847	3.4503	1.0955	1.0902
H9	2.1778	2.9233	3.0616	2.7127	1.0973	2.6840	3.5753	4.3338		2.4417	4.2595	4.9097	1.7663	1.7650	3.0148	3.7099	4.3692	3.1942	5.0060	4.5663
H10	2.1778	2.9233	3.0616	2.7127	2.6840	1.0973	4.3338	3.5753	2.4417		4.9097	4.2595	3.0148	3.7099	1.7663	1.7650	5.0060	4.5663	4.3692	3.1942
H11	2.9233	2.1778	2.7127	3.0616	3.5753	4.3338	1.0973	2.6840	4.2595	4.9097		2.4417	4.3692	3.1942	5.0060	4.5663	1.7663	1.7650	3.0148	3.7099
H12	2.9233	2.1778	2.7127	3.0616	4.3338	3.5753	2.6840	1.0973	4.9097	4.2595	2.4417		5.0060	4.5663	4.3692	3.1942	3.0148	3.7099	1.7663	1.7650
H13	2.1785	3.5520	2.4510	3.8470	1.0955	2.6847	4.1052	4.7812	1.7663	3.0148	4.3692	5.0060		1.7533	2.4448	3.7062	5.1261	3.7821	5.6792	4.9966
H14	2.2154	2.8708	2.5557	3.1719	1.0902	3.4503	2.8183	4.3195	1.7650	3.7099	3.1942	4.5663	1.7533		3.7062	4.3611	3.7821	2.1927	4.9966	4.8813
H15	2.1785	3.5520	2.4510	3.8470	2.6847	1.0955	4.7812	4.1052	3.0148	1.7663	5.0060	4.3692	2.4448	3.7062		1.7533	5.6792	4.9966	5.1261	3.7821
H16	2.2154	2.8708	2.5557	3.1719	3.4503	1.0902	4.3195	2.8183	3.7099	1.7650	4.5663	3.1942	3.7062	4.3611	1.7533		4.9966	4.8813	3.7821	2.1927
H17	3.5520	2.1785	3.8470	2.4510	4.1052	4.7812	1.0955	2.6847	4.3692	5.0060	1.7663	3.0148	5.1261	3.7821	5.6792	4.9966		1.7533	2.4448	3.7062
H18	2.8708	2.2154	3.1719	2.5557	2.8183	4.3195	1.0902	3.4503	3.1942	4.5663	1.7650	3.7099	3.7821	2.1927	4.9966	4.8813	1.7533		3.7062	4.3611
H19	3.5520	2.1785	3.8470	2.4510	4.7812	4.1052	2.6847	1.0955	5.0060	4.3692	3.0148	1.7663	5.6792	4.9966	5.1261	3.7821	2.4448	3.7062		1.7533
H20	2.8708	2.2154	3.1719	2.5557	4.3195	2.8183	3.4503	1.0902	4.5663	3.1942	3.7099	1.7650	4.9966	4.8813	3.7821	2.1927	3.7062	4.3611	1.7533

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	107.082	C1	C2	C7	114.156
C1	C2	C8	114.156	C1	C5	H9	110.452
C1	C5	H13	110.615	C1	C5	H14	113.929
C1	C6	H10	110.452	C1	C6	H15	110.615
C1	C6	H16	113.929	C2	C1	H3	107.082
C2	C1	C5	114.156	C2	C1	C6	114.156
C2	C7	H11	110.452	C2	C7	H17	110.615
C2	C7	H18	113.929	C2	C8	H12	110.452
C2	C8	H19	110.615	C2	C8	H20	113.929
H3	C1	C5	107.447	H3	C1	C6	107.447
H4	C2	C7	107.447	H4	C2	C8	107.447
C5	C1	C6	106.196	C7	C2	C8	106.196
H9	C5	H13	107.310	H9	C5	H14	107.572
H10	C6	H15	107.310	H10	C6	H16	107.572
H11	C7	H17	107.310	H11	C7	H18	107.572
H12	C8	H19	107.310	H12	C8	H20	107.572
H13	C5	H14	106.666	H15	C6	H16	106.666
H17	C7	H18	106.666	H19	C8	H20	106.666

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.096
2	C	-0.096
3	H	0.137
4	H	0.137
5	C	-0.498
6	C	-0.498
7	C	-0.498
8	C	-0.498
9	H	0.155
10	H	0.155
11	H	0.155
12	H	0.155
13	H	0.159
14	H	0.164
15	H	0.159
16	H	0.164
17	H	0.159
18	H	0.164
19	H	0.159
20	H	0.164

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	-40.984	-0.338	0.000
y	-0.338	-41.414	0.000
z	0.000	0.000	-41.779

Traceless
	x	y	z
x	0.613	-0.338	0.000
y	-0.338	-0.033	0.000
z	0.000	0.000	-0.580

Polar
3z²-r²	-1.161
x²-y²	0.430
xy	-0.338
xz	0.000
yz	0.000

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

	x	y	z
x	8.613	0.162	0.000
y	0.162	10.271	0.000
z	0.000	0.000	9.693

<r²> (average value of r²) Å²

<r²>	207.779
(<r²>)^1/2	14.415

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

using model chemistry: wB97X-D/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: wB97X-D/6-31G*

States and conformations

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