CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-236.929204
Energy at 298.15K	-236.944081
HF Energy	-236.929204
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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3078	3018	0.00
2	A_g	3054	2994	0.00
3	A_g	2988	2929	0.00
4	A_g	2933	2876	0.00
5	A_g	1526	1496	0.00
6	A_g	1506	1476	0.00
7	A_g	1421	1393	0.00
8	A_g	1364	1337	0.00
9	A_g	1201	1177	0.00
10	A_g	1181	1158	0.00
11	A_g	935	916	0.00
12	A_g	748	733	0.00
13	A_g	494	485	0.00
14	A_g	379	372	0.00
15	A_g	234	229	0.00
16	A_u	3078	3018	72.60
17	A_u	3048	2988	2.49
18	A_u	2981	2923	57.86
19	A_u	1506	1476	3.90
20	A_u	1486	1456	0.67
21	A_u	1399	1372	5.01
22	A_u	1328	1302	6.04
23	A_u	1069	1048	1.98
24	A_u	962	944	0.20
25	A_u	922	904	2.04
26	A_u	292	286	0.02
27	A_u	195	191	0.03
28	A_u	49	48	0.00
29	B_g	3065	3005	0.00
30	B_g	3048	2989	0.00
31	B_g	2980	2922	0.00
32	B_g	1494	1464	0.00
33	B_g	1488	1458	0.00
34	B_g	1394	1366	0.00
35	B_g	1341	1314	0.00
36	B_g	1161	1138	0.00
37	B_g	953	935	0.00
38	B_g	916	898	0.00
39	B_g	419	411	0.00
40	B_g	193	189	0.00
41	B_u	3068	3008	97.86
42	B_u	3055	2996	173.95
43	B_u	2985	2926	80.80
44	B_u	2947	2889	44.70
45	B_u	1512	1482	15.93
46	B_u	1505	1475	11.21
47	B_u	1415	1387	8.59
48	B_u	1296	1271	8.89
49	B_u	1167	1144	8.96
50	B_u	993	974	5.74
51	B_u	860	843	2.12
52	B_u	407	400	0.08
53	B_u	346	340	0.16
54	B_u	213	209	0.05

Unscaled Zero Point Vibrational Energy (zpe) 40786.7 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 39987.3 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 B97D3/6-31G*

A	B	C
0.13930	0.09544	0.06201

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.233	0.741	0.000
C2	0.233	-0.741	0.000
H3	-1.340	0.733	0.000
H4	1.340	-0.733	0.000
C5	0.233	1.499	1.257
C6	0.233	1.499	-1.257
C7	-0.233	-1.499	1.257
C8	-0.233	-1.499	-1.257
H9	1.332	1.466	1.345
H10	1.332	1.466	-1.345
H11	-1.332	-1.466	1.345
H12	-1.332	-1.466	-1.345
H13	-0.064	2.557	1.205
H14	-0.192	1.081	2.179
H15	-0.064	2.557	-1.205
H16	-0.192	1.081	-2.179
H17	0.064	-2.557	1.205
H18	0.192	-1.081	2.179
H19	0.064	-2.557	-1.205
H20	0.192	-1.081	-2.179

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		1.5534	1.1065	2.1561	1.5401	1.5401	2.5680	2.5680	2.1876	2.1876	2.8083	2.8083	2.1856	2.2054	2.1856	2.2054	3.5231	2.8714	3.5231	2.8714
C2	1.5534		2.1561	1.1065	2.5680	2.5680	1.5401	1.5401	2.8083	2.8083	2.1876	2.1876	3.5231	2.8714	3.5231	2.8714	2.1856	2.2054	2.1856	2.2054
H3	1.1065	2.1561		3.0550	2.1542	2.1542	2.7904	2.7904	3.0796	3.0796	2.5784	2.5784	2.5302	2.4868	2.5302	2.4868	3.7745	3.2225	3.7745	3.2225
H4	2.1561	1.1065	3.0550		2.7904	2.7904	2.1542	2.1542	2.5784	2.5784	3.0796	3.0796	3.7745	3.2225	3.7745	3.2225	2.5302	2.4868	2.5302	2.4868
C5	1.5401	2.5680	2.1542	2.7904		2.5138	3.0333	3.9396	1.1022	2.8248	3.3536	4.2439	1.1003	1.0980	2.6957	3.4870	4.0590	2.7392	4.7468	4.2961
C6	1.5401	2.5680	2.1542	2.7904	2.5138		3.9396	3.0333	2.8248	1.1022	4.2439	3.3536	2.6957	3.4870	1.1003	1.0980	4.7468	4.2961	4.0590	2.7392
C7	2.5680	1.5401	2.7904	2.1542	3.0333	3.9396		2.5138	3.3536	4.2439	1.1022	2.8248	4.0590	2.7392	4.7468	4.2961	1.1003	1.0980	2.6957	3.4870
C8	2.5680	1.5401	2.7904	2.1542	3.9396	3.0333	2.5138		4.2439	3.3536	2.8248	1.1022	4.7468	4.2961	4.0590	2.7392	2.6957	3.4870	1.1003	1.0980
H9	2.1876	2.8083	3.0796	2.5784	1.1022	2.8248	3.3536	4.2439		2.6909	3.9611	4.7887	1.7768	1.7790	3.1049	3.8587	4.2199	2.9116	4.9286	4.4947
H10	2.1876	2.8083	3.0796	2.5784	2.8248	1.1022	4.2439	3.3536	2.6909		4.7887	3.9611	3.1049	3.8587	1.7768	1.7790	4.9286	4.4947	4.2199	2.9116
H11	2.8083	2.1876	2.5784	3.0796	3.3536	4.2439	1.1022	2.8248	3.9611	4.7887		2.6909	4.2199	2.9116	4.9286	4.4947	1.7768	1.7790	3.1049	3.8587
H12	2.8083	2.1876	2.5784	3.0796	4.2439	3.3536	2.8248	1.1022	4.7887	3.9611	2.6909		4.9286	4.4947	4.2199	2.9116	3.1049	3.8587	1.7768	1.7790
H13	2.1856	3.5231	2.5302	3.7745	1.1003	2.6957	4.0590	4.7468	1.7768	3.1049	4.2199	4.9286		1.7731	2.4093	3.6935	5.1147	3.7739	5.6537	4.9740
H14	2.2054	2.8714	2.4868	3.2225	1.0980	3.4870	2.7392	4.2961	1.7790	3.8587	2.9116	4.4947	1.7731		3.6935	4.3573	3.7739	2.1949	4.9740	4.8789
H15	2.1856	3.5231	2.5302	3.7745	2.6957	1.1003	4.7468	4.0590	3.1049	1.7768	4.9286	4.2199	2.4093	3.6935		1.7731	5.6537	4.9740	5.1147	3.7739
H16	2.2054	2.8714	2.4868	3.2225	3.4870	1.0980	4.2961	2.7392	3.8587	1.7790	4.4947	2.9116	3.6935	4.3573	1.7731		4.9740	4.8789	3.7739	2.1949
H17	3.5231	2.1856	3.7745	2.5302	4.0590	4.7468	1.1003	2.6957	4.2199	4.9286	1.7768	3.1049	5.1147	3.7739	5.6537	4.9740		1.7731	2.4093	3.6935
H18	2.8714	2.2054	3.2225	2.4868	2.7392	4.2961	1.0980	3.4870	2.9116	4.4947	1.7790	3.8587	3.7739	2.1949	4.9740	4.8789	1.7731		3.6935	4.3573
H19	3.5231	2.1856	3.7745	2.5302	4.7468	4.0590	2.6957	1.1003	4.9286	4.2199	3.1049	1.7768	5.6537	4.9740	5.1147	3.7739	2.4093	3.6935		1.7731
H20	2.8714	2.2054	3.2225	2.4868	4.2961	2.7392	3.4870	1.0980	4.4947	2.9116	3.8587	1.7790	4.9740	4.8789	3.7739	2.1949	3.6935	4.3573	1.7731

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	106.976	C1	C2	C7	114.123
C1	C2	C8	114.123	C1	C5	H9	110.516
C1	C5	H13	110.734	C1	C5	H14	113.795
C1	C6	H10	110.516	C1	C6	H15	110.734
C1	C6	H16	113.795	C2	C1	H3	106.976
C2	C1	C5	114.123	C2	C1	C6	114.123
C2	C7	H11	110.516	C2	C7	H17	110.734
C2	C7	H18	113.795	C2	C8	H12	110.516
C2	C8	H19	110.734	C2	C8	H20	113.795
H3	C1	C5	107.436	H3	C1	C6	107.436
H4	C2	C7	107.436	H4	C2	C8	107.436
C5	C1	C6	106.389	C7	C2	C8	106.389
H9	C5	H13	107.259	H9	C5	H14	107.493
H10	C6	H15	107.259	H10	C6	H16	107.493
H11	C7	H17	107.259	H11	C7	H18	107.493
H12	C8	H19	107.259	H12	C8	H20	107.493
H13	C5	H14	106.747	H15	C6	H16	106.747
H17	C7	H18	106.747	H19	C8	H20	106.747

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.065
2	C	-0.065
3	H	0.120
4	H	0.120
5	C	-0.461
6	C	-0.461
7	C	-0.461
8	C	-0.461
9	H	0.141
10	H	0.141
11	H	0.141
12	H	0.141
13	H	0.143
14	H	0.150
15	H	0.143
16	H	0.150
17	H	0.143
18	H	0.150
19	H	0.143
20	H	0.150

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	-41.032	-0.343	0.000
y	-0.343	-41.595	0.000
z	0.000	0.000	-41.846

Traceless
	x	y	z
x	0.688	-0.343	0.000
y	-0.343	-0.155	0.000
z	0.000	0.000	-0.533

Polar
3z²-r²	-1.066
x²-y²	0.563
xy	-0.343
xz	0.000
yz	0.000

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

	x	y	z
x	8.724	0.191	0.000
y	0.191	10.642	0.000
z	0.000	0.000	10.008

<r²> (average value of r²) Å²

<r²>	209.641
(<r²>)^1/2	14.479

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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