CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-235.384757
Energy at 298.15K	-235.400306
Nuclear repulsion energy	262.741105

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3274	2955	0.00
2	A_g	3242	2926	0.00
3	A_g	3182	2873	0.00
4	A_g	3143	2837	0.00
5	A_g	1658	1497	0.00
6	A_g	1634	1475	0.00
7	A_g	1560	1408	0.00
8	A_g	1519	1371	0.00
9	A_g	1318	1190	0.00
10	A_g	1296	1170	0.00
11	A_g	1024	925	0.00
12	A_g	810	731	0.00
13	A_g	535	483	0.00
14	A_g	422	380	0.00
15	A_g	258	233	0.00
16	A_u	3273	2954	89.82
17	A_u	3232	2917	0.55
18	A_u	3174	2865	47.24
19	A_u	1638	1479	3.57
20	A_u	1613	1456	0.66
21	A_u	1543	1393	5.71
22	A_u	1464	1321	3.78
23	A_u	1160	1047	2.49
24	A_u	1050	948	0.12
25	A_u	1006	908	1.21
26	A_u	335	303	0.00
27	A_u	214	193	0.01
28	A_u	63	57	0.00
29	B_g	3255	2938	0.00
30	B_g	3232	2917	0.00
31	B_g	3173	2864	0.00
32	B_g	1621	1463	0.00
33	B_g	1618	1461	0.00
34	B_g	1542	1392	0.00
35	B_g	1481	1337	0.00
36	B_g	1268	1145	0.00
37	B_g	1033	932	0.00
38	B_g	1003	905	0.00
39	B_g	456	412	0.00
40	B_g	214	193	0.00
41	B_u	3259	2942	107.92
42	B_u	3244	2928	212.13
43	B_u	3180	2870	92.05
44	B_u	3156	2848	32.80
45	B_u	1641	1481	17.26
46	B_u	1632	1473	7.72
47	B_u	1556	1404	9.09
48	B_u	1424	1285	6.77
49	B_u	1280	1156	7.51
50	B_u	1085	980	3.29
51	B_u	931	840	0.88
52	B_u	443	400	0.02
53	B_u	378	341	0.08
54	B_u	239	215	0.04

Unscaled Zero Point Vibrational Energy (zpe) 43992.5 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 39707.6 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/6-31G**

A	B	C
0.14105	0.09594	0.06245

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

Geometric Data calculated at HF/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	-1.041	1.100	0.000
H4	1.041	-1.100	0.000
C5	0.671	1.357	1.250
C6	0.671	1.357	-1.250
C7	-0.671	-1.357	1.250
C8	-0.671	-1.357	-1.250
H9	1.695	1.001	1.344
H10	1.695	1.001	-1.344
H11	-1.695	-1.001	1.344
H12	-1.695	-1.001	-1.344
H13	0.706	2.441	1.192
H14	0.144	1.101	2.161
H15	0.706	2.441	-1.192
H16	0.144	1.101	-2.161
H17	-0.706	-2.441	1.192
H18	-0.144	-1.101	2.161
H19	-0.706	-2.441	-1.192
H20	-0.144	-1.101	-2.161

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		1.5472	1.0909	2.1430	1.5346	1.5346	2.5604	2.5604	2.1754	2.1754	2.7984	2.7984	2.1680	2.1908	2.1680	2.1908	3.5006	2.8646	3.5006	2.8646
C2	1.5472		2.1430	1.0909	2.5604	2.5604	1.5346	1.5346	2.7984	2.7984	2.1754	2.1754	3.5006	2.8646	3.5006	2.8646	2.1680	2.1908	2.1680	2.1908
H3	1.0909	2.1430		3.0285	2.1360	2.1360	2.7815	2.7815	3.0502	3.0502	2.5785	2.5785	2.5046	2.4651	2.5046	2.4651	3.7510	3.2121	3.7510	3.2121
H4	2.1430	1.0909	3.0285		2.7815	2.7815	2.1360	2.1360	2.5785	2.5785	3.0502	3.0502	3.7510	3.2121	3.7510	3.2121	2.5046	2.4651	2.5046	2.4651
C5	1.5346	2.5604	2.1360	2.7815		2.5005	3.0289	3.9277	1.0879	2.8119	3.3426	4.2304	1.0858	1.0834	2.6723	3.4616	4.0411	2.7458	4.7215	4.2835
C6	1.5346	2.5604	2.1360	2.7815	2.5005		3.9277	3.0289	2.8119	1.0879	4.2304	3.3426	2.6723	3.4616	1.0858	1.0834	4.7215	4.2835	4.0411	2.7458
C7	2.5604	1.5346	2.7815	2.1360	3.0289	3.9277		2.5005	3.3426	4.2304	1.0879	2.8119	4.0411	2.7458	4.7215	4.2835	1.0858	1.0834	2.6723	3.4616
C8	2.5604	1.5346	2.7815	2.1360	3.9277	3.0289	2.5005		4.2304	3.3426	2.8119	1.0879	4.7215	4.2835	4.0411	2.7458	2.6723	3.4616	1.0858	1.0834
H9	2.1754	2.7984	3.0502	2.5785	1.0879	2.8119	3.3426	4.2304		2.6888	3.9374	4.7679	1.7535	1.7556	3.0799	3.8347	4.1998	2.9104	4.9040	4.4825
H10	2.1754	2.7984	3.0502	2.5785	2.8119	1.0879	4.2304	3.3426	2.6888		4.7679	3.9374	3.0799	3.8347	1.7535	1.7556	4.9040	4.4825	4.1998	2.9104
H11	2.7984	2.1754	2.5785	3.0502	3.3426	4.2304	1.0879	2.8119	3.9374	4.7679		2.6888	4.1998	2.9104	4.9040	4.4825	1.7535	1.7556	3.0799	3.8347
H12	2.7984	2.1754	2.5785	3.0502	4.2304	3.3426	2.8119	1.0879	4.7679	3.9374	2.6888		4.9040	4.4825	4.1998	2.9104	3.0799	3.8347	1.7535	1.7556
H13	2.1680	3.5006	2.5046	3.7510	1.0858	2.6723	4.0411	4.7215	1.7535	3.0799	4.1998	4.9040		1.7467	2.3844	3.6548	5.0823	3.7694	5.6139	4.9513
H14	2.1908	2.8646	2.4651	3.2121	1.0834	3.4616	2.7458	4.2835	1.7556	3.8347	2.9104	4.4825	1.7467		3.6548	4.3227	3.7694	2.2207	4.9513	4.8598
H15	2.1680	3.5006	2.5046	3.7510	2.6723	1.0858	4.7215	4.0411	3.0799	1.7535	4.9040	4.1998	2.3844	3.6548		1.7467	5.6139	4.9513	5.0823	3.7694
H16	2.1908	2.8646	2.4651	3.2121	3.4616	1.0834	4.2835	2.7458	3.8347	1.7556	4.4825	2.9104	3.6548	4.3227	1.7467		4.9513	4.8598	3.7694	2.2207
H17	3.5006	2.1680	3.7510	2.5046	4.0411	4.7215	1.0858	2.6723	4.1998	4.9040	1.7535	3.0799	5.0823	3.7694	5.6139	4.9513		1.7467	2.3844	3.6548
H18	2.8646	2.1908	3.2121	2.4651	2.7458	4.2835	1.0834	3.4616	2.9104	4.4825	1.7556	3.8347	3.7694	2.2207	4.9513	4.8598	1.7467		3.6548	4.3227
H19	3.5006	2.1680	3.7510	2.5046	4.7215	4.0411	2.6723	1.0858	4.9040	4.1998	3.0799	1.7535	5.6139	4.9513	5.0823	3.7694	2.3844	3.6548		1.7467
H20	2.8646	2.1908	3.2121	2.4651	4.2835	2.7458	3.4616	1.0834	4.4825	2.9104	3.8347	1.7556	4.9513	4.8598	3.7694	2.2207	3.6548	4.3227	1.7467

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	107.384	C1	C2	C7	112.364
C1	C2	C8	112.364	C1	C5	H9	110.954
C1	C5	H13	110.491	C1	C5	H14	112.468
C1	C6	H10	110.954	C1	C6	H15	110.491
C1	C6	H16	112.468	C2	C1	H3	107.384
C2	C1	C5	112.364	C2	C1	C6	112.364
C2	C7	H11	110.954	C2	C7	H17	110.491
C2	C7	H18	112.468	C2	C8	H12	110.954
C2	C8	H19	110.491	C2	C8	H20	112.468
H3	C1	C5	107.690	H3	C1	C6	107.690
H4	C2	C7	107.690	H4	C2	C8	107.690
C5	C1	C6	109.121	C7	C2	C8	109.121
H9	C5	H13	107.549	H9	C5	H14	107.910
H10	C6	H15	107.549	H10	C6	H16	107.910
H11	C7	H17	107.549	H11	C7	H18	107.910
H12	C8	H19	107.549	H12	C8	H20	107.910
H13	C5	H14	107.263	H15	C6	H16	107.263
H17	C7	H18	107.263	H19	C8	H20	107.263

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	-0.114	0.328
2	C	-0.114	0.328
3	H	0.105	-0.077
4	H	0.105	-0.077
5	C	-0.326	-0.289
6	C	-0.326	-0.289
7	C	-0.326	-0.289
8	C	-0.326	-0.289
9	H	0.107	0.049
10	H	0.107	0.049
11	H	0.107	0.049
12	H	0.107	0.049
13	H	0.110	0.061
14	H	0.114	0.053
15	H	0.110	0.061
16	H	0.114	0.053
17	H	0.110	0.061
18	H	0.114	0.053
19	H	0.110	0.061
20	H	0.114	0.053

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	-42.009	-0.486	0.000
y	-0.486	-42.112	0.000
z	0.000	0.000	-42.623

Traceless
	x	y	z
x	0.358	-0.486	0.000
y	-0.486	0.204	0.000
z	0.000	0.000	-0.562

Polar
3z²-r²	-1.124
x²-y²	0.103
xy	-0.486
xz	0.000
yz	0.000

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

	x	y	z
x	8.663	0.571	0.000
y	0.571	9.741	0.000
z	0.000	0.000	9.452

<r²> (average value of r²) Å²

<r²>	208.583
(<r²>)^1/2	14.442

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

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

States and conformations

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