CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-41.095727
Energy at 298.15K	-41.111191
Nuclear repulsion energy	151.160168

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3270	2954	0.00
2	A_g	3238	2925	0.00
3	A_g	3179	2872	0.00
4	A_g	3145	2841	0.00
5	A_g	1661	1500	0.00
6	A_g	1635	1477	0.00
7	A_g	1559	1408	0.00
8	A_g	1520	1373	0.00
9	A_g	1311	1184	0.00
10	A_g	1289	1165	0.00
11	A_g	1022	924	0.00
12	A_g	805	727	0.00
13	A_g	528	477	0.00
14	A_g	415	375	0.00
15	A_g	254	229	0.00
16	A_u	3268	2953	116.15
17	A_u	3226	2915	0.50
18	A_u	3169	2863	59.71
19	A_u	1640	1482	2.72
20	A_u	1615	1459	1.11
21	A_u	1542	1393	3.75
22	A_u	1457	1317	4.39
23	A_u	1154	1043	2.77
24	A_u	1043	942	0.04
25	A_u	998	901	0.64
26	A_u	329	297	0.00
27	A_u	208	188	0.00
28	A_u	61	55	0.00
29	B_g	3249	2935	0.00
30	B_g	3226	2915	0.00
31	B_g	3168	2862	0.00
32	B_g	1622	1466	0.00
33	B_g	1622	1465	0.00
34	B_g	1542	1393	0.00
35	B_g	1473	1331	0.00
36	B_g	1261	1139	0.00
37	B_g	1027	928	0.00
38	B_g	994	898	0.00
39	B_g	450	406	0.00
40	B_g	204	185	0.00
41	B_u	3254	2940	147.34
42	B_u	3241	2928	291.62
43	B_u	3175	2869	117.34
44	B_u	3157	2852	34.55
45	B_u	1643	1484	19.77
46	B_u	1633	1476	7.44
47	B_u	1553	1403	7.66
48	B_u	1417	1280	7.18
49	B_u	1272	1149	6.82
50	B_u	1077	973	1.60
51	B_u	925	836	0.43
52	B_u	436	394	0.04
53	B_u	372	336	0.03
54	B_u	233	210	0.05

Unscaled Zero Point Vibrational Energy (zpe) 43883.8 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 39644.6 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/CEP-121G*

A	B	C
0.13987	0.09515	0.06192

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.776	0.000
C2	0.000	-0.776	0.000
H3	-1.041	1.106	0.000
H4	1.041	-1.106	0.000
C5	0.677	1.362	1.256
C6	0.677	1.362	-1.256
C7	-0.677	-1.362	1.256
C8	-0.677	-1.362	-1.256
H9	1.700	1.001	1.353
H10	1.700	1.001	-1.353
H11	-1.700	-1.001	1.353
H12	-1.700	-1.001	-1.353
H13	0.716	2.448	1.196
H14	0.147	1.110	2.169
H15	0.716	2.448	-1.196
H16	0.147	1.110	-2.169
H17	-0.716	-2.448	1.196
H18	-0.147	-1.110	2.169
H19	-0.716	-2.448	-1.196
H20	-0.147	-1.110	-2.169

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		1.5530	1.0923	2.1512	1.5422	1.5422	2.5710	2.5710	2.1845	2.1845	2.8076	2.8076	2.1764	2.1989	2.1764	2.1989	3.5127	2.8779	3.5127	2.8779
C2	1.5530		2.1512	1.0923	2.5710	2.5710	1.5422	1.5422	2.8076	2.8076	2.1845	2.1845	3.5127	2.8779	3.5127	2.8779	2.1764	2.1989	2.1764	2.1989
H3	1.0923	2.1512		3.0381	2.1436	2.1436	2.7933	2.7933	3.0592	3.0592	2.5895	2.5895	2.5141	2.4728	2.5141	2.4728	3.7635	3.2268	3.7635	3.2268
H4	2.1512	1.0923	3.0381		2.7933	2.7933	2.1436	2.1436	2.5895	2.5895	3.0592	3.0592	3.7635	3.2268	3.7635	3.2268	2.5141	2.4728	2.5141	2.4728
C5	1.5422	2.5710	2.1436	2.7933		2.5117	3.0425	3.9453	1.0897	2.8256	3.3538	4.2478	1.0877	1.0852	2.6815	3.4744	4.0574	2.7610	4.7402	4.3031
C6	1.5422	2.5710	2.1436	2.7933	2.5117		3.9453	3.0425	2.8256	1.0897	4.2478	3.3538	2.6815	3.4744	1.0877	1.0852	4.7402	4.3031	4.0574	2.7610
C7	2.5710	1.5422	2.7933	2.1436	3.0425	3.9453		2.5117	3.3538	4.2478	1.0897	2.8256	4.0574	2.7610	4.7402	4.3031	1.0877	1.0852	2.6815	3.4744
C8	2.5710	1.5422	2.7933	2.1436	3.9453	3.0425	2.5117		4.2478	3.3538	2.8256	1.0897	4.7402	4.3031	4.0574	2.7610	2.6815	3.4744	1.0877	1.0852
H9	2.1845	2.8076	3.0592	2.5895	1.0897	2.8256	3.3538	4.2478		2.7059	3.9466	4.7851	1.7563	1.7579	3.0913	3.8505	4.2145	2.9213	4.9228	4.5022
H10	2.1845	2.8076	3.0592	2.5895	2.8256	1.0897	4.2478	3.3538	2.7059		4.7851	3.9466	3.0913	3.8505	1.7563	1.7579	4.9228	4.5022	4.2145	2.9213
H11	2.8076	2.1845	2.5895	3.0592	3.3538	4.2478	1.0897	2.8256	3.9466	4.7851		2.7059	4.2145	2.9213	4.9228	4.5022	1.7563	1.7579	3.0913	3.8505
H12	2.8076	2.1845	2.5895	3.0592	4.2478	3.3538	2.8256	1.0897	4.7851	3.9466	2.7059		4.9228	4.5022	4.2145	2.9213	3.0913	3.8505	1.7563	1.7579
H13	2.1764	3.5127	2.5141	3.7635	1.0877	2.6815	4.0574	4.7402	1.7563	3.0913	4.2145	4.9228		1.7495	2.3917	3.6652	5.1009	3.7878	5.6338	4.9720
H14	2.1989	2.8779	2.4728	3.2268	1.0852	3.4744	2.7610	4.3031	1.7579	3.8505	2.9213	4.5022	1.7495		3.6652	4.3371	3.7878	2.2389	4.9720	4.8809
H15	2.1764	3.5127	2.5141	3.7635	2.6815	1.0877	4.7402	4.0574	3.0913	1.7563	4.9228	4.2145	2.3917	3.6652		1.7495	5.6338	4.9720	5.1009	3.7878
H16	2.1989	2.8779	2.4728	3.2268	3.4744	1.0852	4.3031	2.7610	3.8505	1.7579	4.5022	2.9213	3.6652	4.3371	1.7495		4.9720	4.8809	3.7878	2.2389
H17	3.5127	2.1764	3.7635	2.5141	4.0574	4.7402	1.0877	2.6815	4.2145	4.9228	1.7563	3.0913	5.1009	3.7878	5.6338	4.9720		1.7495	2.3917	3.6652
H18	2.8779	2.1989	3.2268	2.4728	2.7610	4.3031	1.0852	3.4744	2.9213	4.5022	1.7579	3.8505	3.7878	2.2389	4.9720	4.8809	1.7495		3.6652	4.3371
H19	3.5127	2.1764	3.7635	2.5141	4.7402	4.0574	2.6815	1.0877	4.9228	4.2145	3.0913	1.7563	5.6338	4.9720	5.1009	3.7878	2.3917	3.6652		1.7495
H20	2.8779	2.1989	3.2268	2.4728	4.3031	2.7610	3.4744	1.0852	4.5022	2.9213	3.8505	1.7579	4.9720	4.8809	3.7878	2.2389	3.6652	4.3371	1.7495

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	107.552	C1	C2	C7	112.330
C1	C2	C8	112.330	C1	C5	H9	111.032
C1	C5	H13	110.500	C1	C5	H14	112.464
C1	C6	H10	111.032	C1	C6	H15	110.500
C1	C6	H16	112.464	C2	C1	H3	107.552
C2	C1	C5	112.330	C2	C1	C6	112.330
C2	C7	H11	111.032	C2	C7	H17	110.500
C2	C7	H18	112.464	C2	C8	H12	111.032
C2	C8	H19	110.500	C2	C8	H20	112.464
H3	C1	C5	107.686	H3	C1	C6	107.686
H4	C2	C7	107.686	H4	C2	C8	107.686
C5	C1	C6	109.036	C7	C2	C8	109.036
H9	C5	H13	107.530	H9	C5	H14	107.853
H10	C6	H15	107.530	H10	C6	H16	107.853
H11	C7	H17	107.530	H11	C7	H18	107.853
H12	C8	H19	107.530	H12	C8	H20	107.853
H13	C5	H14	107.250	H15	C6	H16	107.250
H17	C7	H18	107.250	H19	C8	H20	107.250

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.012
2	C	0.012
3	H	0.133
4	H	0.133
5	C	-0.565
6	C	-0.565
7	C	-0.565
8	C	-0.565
9	H	0.151
10	H	0.151
11	H	0.151
12	H	0.151
13	H	0.166
14	H	0.175
15	H	0.166
16	H	0.175
17	H	0.166
18	H	0.175
19	H	0.166
20	H	0.175

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	-42.174	-0.674	0.000
y	-0.674	-42.230	0.000
z	0.000	0.000	-42.922

Traceless
	x	y	z
x	0.402	-0.674	0.000
y	-0.674	0.318	0.000
z	0.000	0.000	-0.720

Polar
3z²-r²	-1.439
x²-y²	0.056
xy	-0.674
xz	0.000
yz	0.000

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

	x	y	z
x	9.320	0.600	0.000
y	0.600	10.394	0.000
z	0.000	0.000	10.176

<r²> (average value of r²) Å²

<r²>	176.669
(<r²>)^1/2	13.292

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

using model chemistry: HF/CEP-121G*

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/CEP-121G*

States and conformations

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