CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-235.826686
Energy at 298.15K	-235.841640
HF Energy	-235.286948
Nuclear repulsion energy	258.397748

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 MP2/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3131	3022	0.00
2	A_g	3105	2998	0.00
3	A_g	3011	2907	0.00
4	A_g	3003	2899	0.00
5	A_g	1568	1514	0.00
6	A_g	1540	1486	0.00
7	A_g	1463	1412	0.00
8	A_g	1400	1351	0.00
9	A_g	1248	1205	0.00
10	A_g	1220	1178	0.00
11	A_g	966	933	0.00
12	A_g	758	732	0.00
13	A_g	501	484	0.00
14	A_g	391	378	0.00
15	A_g	228	220	0.00
16	A_u	3128	3020	72.60
17	A_u	3099	2992	0.51
18	A_u	3008	2904	66.17
19	A_u	1551	1497	5.82
20	A_u	1524	1471	3.55
21	A_u	1445	1395	19.12
22	A_u	1362	1315	2.14
23	A_u	1102	1064	4.48
24	A_u	995	961	0.26
25	A_u	949	916	2.63
26	A_u	308	298	0.00
27	A_u	177	171	0.03
28	A_u	57	55	0.00
29	B_g	3115	3007	0.00
30	B_g	3099	2992	0.00
31	B_g	3007	2903	0.00
32	B_g	1532	1479	0.00
33	B_g	1530	1477	0.00
34	B_g	1438	1388	0.00
35	B_g	1384	1336	0.00
36	B_g	1186	1145	0.00
37	B_g	983	949	0.00
38	B_g	943	910	0.00
39	B_g	430	415	0.00
40	B_g	160	155	0.00
41	B_u	3121	3013	104.89
42	B_u	3108	3000	194.83
43	B_u	3017	2913	59.42
44	B_u	3008	2904	59.24
45	B_u	1549	1495	33.61
46	B_u	1543	1489	13.84
47	B_u	1456	1405	23.05
48	B_u	1338	1292	3.43
49	B_u	1201	1159	10.55
50	B_u	1023	988	8.96
51	B_u	872	842	2.08
52	B_u	412	398	0.14
53	B_u	352	340	0.17
54	B_u	201	194	0.02

Unscaled Zero Point Vibrational Energy (zpe) 41623.6 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 40179.3 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 MP2/SDD

A	B	C
0.13566	0.09348	0.06062

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

Geometric Data calculated at MP2/SDD

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.786	0.000
C2	0.000	-0.786	0.000
H3	-1.063	1.116	0.000
H4	1.063	-1.116	0.000
C5	0.694	1.368	1.276
C6	0.694	1.368	-1.276
C7	-0.694	-1.368	1.276
C8	-0.694	-1.368	-1.276
H9	1.724	0.970	1.368
H10	1.724	0.970	-1.368
H11	-1.724	-0.970	1.368
H12	-1.724	-0.970	-1.368
H13	0.757	2.470	1.208
H14	0.141	1.119	2.198
H15	0.757	2.470	-1.208
H16	0.141	1.119	-2.198
H17	-0.757	-2.470	1.208
H18	-0.141	-1.119	2.198
H19	-0.757	-2.470	-1.208
H20	-0.141	-1.119	-2.198

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		1.5717	1.1130	2.1784	1.5645	1.5645	2.5976	2.5976	2.2079	2.2079	2.8147	2.8147	2.2066	2.2271	2.2066	2.2271	3.5544	2.9115	3.5544	2.9115
C2	1.5717		2.1784	1.1130	2.5976	2.5976	1.5645	1.5645	2.8147	2.8147	2.2079	2.2079	3.5544	2.9115	3.5544	2.9115	2.2066	2.2271	2.2066	2.2271
H3	1.1130	2.1784		3.0819	2.1857	2.1857	2.8163	2.8163	3.1075	3.1075	2.5797	2.5797	2.5703	2.5056	2.5703	2.5056	3.7961	3.2669	3.7961	3.2669
H4	2.1784	1.1130	3.0819		2.8163	2.8163	2.1857	2.1857	2.5797	2.5797	3.1075	3.1075	3.7961	3.2669	3.7961	3.2669	2.5703	2.5056	2.5703	2.5056
C5	1.5645	2.5976	2.1857	2.8163		2.5514	3.0677	3.9900	1.1080	2.8647	3.3640	4.2773	1.1061	1.1035	2.7179	3.5258	4.1038	2.7803	4.7963	4.3525
C6	1.5645	2.5976	2.1857	2.8163	2.5514		3.9900	3.0677	2.8647	1.1080	4.2773	3.3640	2.7179	3.5258	1.1061	1.1035	4.7963	4.3525	4.1038	2.7803
C7	2.5976	1.5645	2.8163	2.1857	3.0677	3.9900		2.5514	3.3640	4.2773	1.1080	2.8647	4.1038	2.7803	4.7963	4.3525	1.1061	1.1035	2.7179	3.5258
C8	2.5976	1.5645	2.8163	2.1857	3.9900	3.0677	2.5514		4.2773	3.3640	2.8647	1.1080	4.7963	4.3525	4.1038	2.7803	2.7179	3.5258	1.1061	1.1035
H9	2.2079	2.8147	3.1075	2.5797	1.1080	2.8647	3.3640	4.2773		2.7352	3.9552	4.8089	1.7921	1.7935	3.1335	3.9036	4.2440	2.9199	4.9618	4.5329
H10	2.2079	2.8147	3.1075	2.5797	2.8647	1.1080	4.2773	3.3640	2.7352		4.8089	3.9552	3.1335	3.9036	1.7921	1.7935	4.9618	4.5329	4.2440	2.9199
H11	2.8147	2.2079	2.5797	3.1075	3.3640	4.2773	1.1080	2.8647	3.9552	4.8089		2.7352	4.2440	2.9199	4.9618	4.5329	1.7921	1.7935	3.1335	3.9036
H12	2.8147	2.2079	2.5797	3.1075	4.2773	3.3640	2.8647	1.1080	4.8089	3.9552	2.7352		4.9618	4.5329	4.2440	2.9199	3.1335	3.9036	1.7921	1.7935
H13	2.2066	3.5544	2.5703	3.7961	1.1061	2.7179	4.1038	4.7963	1.7921	3.1335	4.2440	4.9618		1.7848	2.4157	3.7152	5.1672	3.8297	5.7040	5.0283
H14	2.2271	2.9115	2.5056	3.2669	1.1035	3.5258	2.7803	4.3525	1.7935	3.9036	2.9199	4.5329	1.7848		3.7152	4.3951	3.8297	2.2553	5.0283	4.9399
H15	2.2066	3.5544	2.5703	3.7961	2.7179	1.1061	4.7963	4.1038	3.1335	1.7921	4.9618	4.2440	2.4157	3.7152		1.7848	5.7040	5.0283	5.1672	3.8297
H16	2.2271	2.9115	2.5056	3.2669	3.5258	1.1035	4.3525	2.7803	3.9036	1.7935	4.5329	2.9199	3.7152	4.3951	1.7848		5.0283	4.9399	3.8297	2.2553
H17	3.5544	2.2066	3.7961	2.5703	4.1038	4.7963	1.1061	2.7179	4.2440	4.9618	1.7921	3.1335	5.1672	3.8297	5.7040	5.0283		1.7848	2.4157	3.7152
H18	2.9115	2.2271	3.2669	2.5056	2.7803	4.3525	1.1035	3.5258	2.9199	4.5329	1.7935	3.9036	3.8297	2.2553	5.0283	4.9399	1.7848		3.7152	4.3951
H19	3.5544	2.2066	3.7961	2.5703	4.7963	4.1038	2.7179	1.1061	4.9618	4.2440	3.1335	1.7921	5.7040	5.0283	5.1672	3.8297	2.4157	3.7152		1.7848
H20	2.9115	2.2271	3.2669	2.5056	4.3525	2.7803	3.5258	1.1035	4.5329	2.9199	3.9036	1.7935	5.0283	4.9399	3.8297	2.2553	3.7152	4.3951	1.7848

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	107.234	C1	C2	C7	111.844
C1	C2	C8	111.844	C1	C5	H9	110.245
C1	C5	H13	110.251	C1	C5	H14	112.015
C1	C6	H10	110.245	C1	C6	H15	110.251
C1	C6	H16	112.015	C2	C1	H3	107.234
C2	C1	C5	111.844	C2	C1	C6	111.844
C2	C7	H11	110.245	C2	C7	H17	110.251
C2	C7	H18	112.015	C2	C8	H12	110.245
C2	C8	H19	110.251	C2	C8	H20	112.015
H3	C1	C5	108.259	H3	C1	C6	108.259
H4	C2	C7	108.259	H4	C2	C8	108.259
C5	C1	C6	109.255	C7	C2	C8	109.255
H9	C5	H13	108.071	H9	C5	H14	108.386
H10	C6	H15	108.071	H10	C6	H16	108.386
H11	C7	H17	108.071	H11	C7	H18	108.386
H12	C8	H19	108.071	H12	C8	H20	108.386
H13	C5	H14	107.751	H15	C6	H16	107.751
H17	C7	H18	107.751	H19	C8	H20	107.751

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: MP2/SDD

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: MP2/SDD

States and conformations

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