CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-236.068657
Energy at 298.15K	-236.084093
HF Energy	-235.362785
Nuclear repulsion energy	263.451660

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 CISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3261	3019	0.00
2	A_g	3230	2990	0.00
3	A_g	3163	2929	0.00
4	A_g	3120	2889	0.00
5	A_g	1630	1509	0.00
6	A_g	1604	1485	0.00
7	A_g	1526	1413	0.00
8	A_g	1485	1375	0.00
9	A_g	1294	1198	0.00
10	A_g	1271	1177	0.00
11	A_g	1019	944	0.00
12	A_g	805	746	0.00
13	A_g	528	489	0.00
14	A_g	419	388	0.00
15	A_g	253	234	0.00
16	A_u	3260	3018	62.39
17	A_u	3222	2983	0.31
18	A_u	3156	2922	37.68
19	A_u	1610	1491	4.79
20	A_u	1584	1466	1.16
21	A_u	1509	1397	9.74
22	A_u	1432	1326	2.45
23	A_u	1158	1072	1.57
24	A_u	1035	958	0.59
25	A_u	985	912	1.88
26	A_u	335	310	0.00
27	A_u	209	193	0.02
28	A_u	64	59	0.00
29	B_g	3244	3003	0.00
30	B_g	3222	2983	0.00
31	B_g	3155	2921	0.00
32	B_g	1592	1474	0.00
33	B_g	1590	1472	0.00
34	B_g	1509	1397	0.00
35	B_g	1451	1343	0.00
36	B_g	1252	1159	0.00
37	B_g	1021	946	0.00
38	B_g	980	908	0.00
39	B_g	451	418	0.00
40	B_g	213	197	0.00
41	B_u	3247	3006	79.30
42	B_u	3231	2991	148.75
43	B_u	3160	2925	63.09
44	B_u	3133	2901	35.75
45	B_u	1611	1491	22.38
46	B_u	1603	1484	9.99
47	B_u	1521	1409	13.28
48	B_u	1392	1289	5.21
49	B_u	1254	1161	6.67
50	B_u	1061	983	4.86
51	B_u	930	861	1.67
52	B_u	436	403	0.04
53	B_u	371	343	0.11
54	B_u	235	218	0.03

Unscaled Zero Point Vibrational Energy (zpe) 43515.5 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 40286.7 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 CISD/6-31G*

A	B	C
0.14172	0.09692	0.06302

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

Geometric Data calculated at CISD/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.770	0.000
C2	0.000	-0.770	0.000
H3	-1.045	1.095	0.000
H4	1.045	-1.095	0.000
C5	0.671	1.348	1.246
C6	0.671	1.348	-1.246
C7	-0.671	-1.348	1.246
C8	-0.671	-1.348	-1.246
H9	1.696	0.984	1.336
H10	1.696	0.984	-1.336
H11	-1.696	-0.984	1.336
H12	-1.696	-0.984	-1.336
H13	0.711	2.435	1.189
H14	0.142	1.090	2.160
H15	0.711	2.435	-1.189
H16	0.142	1.090	-2.160
H17	-0.711	-2.435	1.189
H18	-0.142	-1.090	2.160
H19	-0.711	-2.435	-1.189
H20	-0.142	-1.090	-2.160

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		1.5394	1.0948	2.1374	1.5289	1.5289	2.5470	2.5470	2.1695	2.1695	2.7812	2.7812	2.1661	2.1883	2.1661	2.1883	3.4911	2.8540	3.4911	2.8540
C2	1.5394		2.1374	1.0948	2.5470	2.5470	1.5289	1.5289	2.7812	2.7812	2.1695	2.1695	3.4911	2.8540	3.4911	2.8540	2.1661	2.1883	2.1661	2.1883
H3	1.0948	2.1374		3.0273	2.1363	2.1363	2.7674	2.7674	3.0515	3.0515	2.5548	2.5548	2.5092	2.4650	2.5092	2.4650	3.7391	3.2024	3.7391	3.2024
H4	2.1374	1.0948	3.0273		2.7674	2.7674	2.1363	2.1363	2.5548	2.5548	3.0515	3.0515	3.7391	3.2024	3.7391	3.2024	2.5092	2.4650	2.5092	2.4650
C5	1.5289	2.5470	2.1363	2.7674		2.4926	3.0111	3.9089	1.0911	2.8022	3.3233	4.2079	1.0892	1.0869	2.6671	3.4568	4.0275	2.7276	4.7062	4.2671
C6	1.5289	2.5470	2.1363	2.7674	2.4926		3.9089	3.0111	2.8022	1.0911	4.2079	3.3233	2.6671	3.4568	1.0892	1.0869	4.7062	4.2671	4.0275	2.7276
C7	2.5470	1.5289	2.7674	2.1363	3.0111	3.9089		2.4926	3.3233	4.2079	1.0911	2.8022	4.0275	2.7276	4.7062	4.2671	1.0892	1.0869	2.6671	3.4568
C8	2.5470	1.5289	2.7674	2.1363	3.9089	3.0111	2.4926		4.2079	3.3233	2.8022	1.0911	4.7062	4.2671	4.0275	2.7276	2.6671	3.4568	1.0892	1.0869
H9	2.1695	2.7812	3.0515	2.5548	1.0911	2.8022	3.3233	4.2079		2.6727	3.9205	4.7448	1.7596	1.7617	3.0744	3.8275	4.1833	2.8907	4.8842	4.4612
H10	2.1695	2.7812	3.0515	2.5548	2.8022	1.0911	4.2079	3.3233	2.6727		4.7448	3.9205	3.0744	3.8275	1.7596	1.7617	4.8842	4.4612	4.1833	2.8907
H11	2.7812	2.1695	2.5548	3.0515	3.3233	4.2079	1.0911	2.8022	3.9205	4.7448		2.6727	4.1833	2.8907	4.8842	4.4612	1.7596	1.7617	3.0744	3.8275
H12	2.7812	2.1695	2.5548	3.0515	4.2079	3.3233	2.8022	1.0911	4.7448	3.9205	2.6727		4.8842	4.4612	4.1833	2.8907	3.0744	3.8275	1.7596	1.7617
H13	2.1661	3.4911	2.5092	3.7391	1.0892	2.6671	4.0275	4.7062	1.7596	3.0744	4.1833	4.8842		1.7535	2.3780	3.6535	5.0729	3.7544	5.6027	4.9365
H14	2.1883	2.8540	2.4650	3.2024	1.0869	3.4568	2.7276	4.2671	1.7617	3.8275	2.8907	4.4612	1.7535		3.6535	4.3202	3.7544	2.1988	4.9365	4.8475
H15	2.1661	3.4911	2.5092	3.7391	2.6671	1.0892	4.7062	4.0275	3.0744	1.7596	4.8842	4.1833	2.3780	3.6535		1.7535	5.6027	4.9365	5.0729	3.7544
H16	2.1883	2.8540	2.4650	3.2024	3.4568	1.0869	4.2671	2.7276	3.8275	1.7617	4.4612	2.8907	3.6535	4.3202	1.7535		4.9365	4.8475	3.7544	2.1988
H17	3.4911	2.1661	3.7391	2.5092	4.0275	4.7062	1.0892	2.6671	4.1833	4.8842	1.7596	3.0744	5.0729	3.7544	5.6027	4.9365		1.7535	2.3780	3.6535
H18	2.8540	2.1883	3.2024	2.4650	2.7276	4.2671	1.0869	3.4568	2.8907	4.4612	1.7617	3.8275	3.7544	2.1988	4.9365	4.8475	1.7535		3.6535	4.3202
H19	3.4911	2.1661	3.7391	2.5092	4.7062	4.0275	2.6671	1.0892	4.8842	4.1833	3.0744	1.7596	5.6027	4.9365	5.0729	3.7544	2.3780	3.6535		1.7535
H20	2.8540	2.1883	3.2024	2.4650	4.2671	2.7276	3.4568	1.0869	4.4612	2.8907	3.8275	1.7617	4.9365	4.8475	3.7544	2.1988	3.6535	4.3202	1.7535

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	107.262	C1	C2	C7	112.215
C1	C2	C8	112.215	C1	C5	H9	110.684
C1	C5	H13	110.530	C1	C5	H14	112.465
C1	C6	H10	110.684	C1	C6	H15	110.530
C1	C6	H16	112.465	C2	C1	H3	107.262
C2	C1	C5	112.215	C2	C1	C6	112.215
C2	C7	H11	110.684	C2	C7	H17	110.530
C2	C7	H18	112.465	C2	C8	H12	110.684
C2	C8	H19	110.530	C2	C8	H20	112.465
H3	C1	C5	107.874	H3	C1	C6	107.874
H4	C2	C7	107.874	H4	C2	C8	107.874
C5	C1	C6	109.200	C7	C2	C8	109.200
H9	C5	H13	107.618	H9	C5	H14	107.971
H10	C6	H15	107.618	H10	C6	H16	107.971
H11	C7	H17	107.618	H11	C7	H18	107.971
H12	C8	H19	107.618	H12	C8	H20	107.971
H13	C5	H14	107.381	H15	C6	H16	107.381
H17	C7	H18	107.381	H19	C8	H20	107.381

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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