CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-235.427776
Energy at 298.15K	-235.443204
Nuclear repulsion energy	244.422205

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3215	2921	0.00
2	A_g	3156	2867	0.00
3	A_g	3146	2858	0.00
4	A_g	3136	2849	0.00
5	A_g	1625	1476	0.00
6	A_g	1609	1462	0.00
7	A_g	1607	1460	0.00
8	A_g	1547	1405	0.00
9	A_g	1535	1395	0.00
10	A_g	1454	1321	0.00
11	A_g	1249	1134	0.00
12	A_g	1135	1031	0.00
13	A_g	1073	974	0.00
14	A_g	972	883	0.00
15	A_g	389	354	0.00
16	A_g	316	287	0.00
17	A_u	3217	2923	257.44
18	A_u	3191	2899	48.67
19	A_u	3158	2869	0.02
20	A_u	1615	1467	12.51
21	A_u	1443	1311	0.93
22	A_u	1355	1231	0.03
23	A_u	1086	987	0.22
24	A_u	865	786	0.68
25	A_u	779	708	2.58
26	A_u	269	244	0.00
27	A_u	106	96	0.00
28	A_u	78	71	0.01
29	B_g	3214	2920	0.00
30	B_g	3174	2883	0.00
31	B_g	3150	2862	0.00
32	B_g	1615	1467	0.00
33	B_g	1438	1306	0.00
34	B_g	1413	1284	0.00
35	B_g	1307	1187	0.00
36	B_g	974	885	0.00
37	B_g	796	723	0.00
38	B_g	258	234	0.00
39	B_g	157	143	0.00
40	B_u	3215	2921	138.82
41	B_u	3154	2865	64.86
42	B_u	3151	2863	171.85
43	B_u	3136	2849	6.59
44	B_u	1631	1481	7.71
45	B_u	1617	1469	1.60
46	B_u	1605	1458	0.91
47	B_u	1539	1399	4.87
48	B_u	1512	1374	0.87
49	B_u	1376	1250	3.61
50	B_u	1154	1049	2.52
51	B_u	1119	1017	0.13
52	B_u	944	858	1.98
53	B_u	497	452	0.05
54	B_u	141	128	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43806.1 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 39797.9 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/6-311G**

A	B	C
0.49234	0.03785	0.03655

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

Geometric Data calculated at HF/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.410	2.893	0.000
C2	-1.410	-2.893	0.000
C3	0.004	0.764	0.000
C4	-0.004	-0.764	0.000
C5	-1.410	-1.366	0.000
C6	1.410	1.366	0.000
H7	-2.422	-3.287	0.000
H8	2.422	3.287	0.000
H9	0.902	3.285	0.878
H10	0.902	3.285	-0.878
H11	-0.902	-3.285	-0.878
H12	-0.902	-3.285	0.878
H13	1.955	1.006	-0.871
H14	1.955	1.006	0.871
H15	-1.955	-1.006	-0.871
H16	-1.955	-1.006	0.871
H17	-0.540	1.127	0.872
H18	-0.540	1.127	-0.872
H19	0.540	-1.127	-0.872
H20	0.540	-1.127	0.872

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		6.4367	2.5511	3.9212	5.1074	1.5276	7.2716	1.0863	1.0871	1.0871	6.6544	6.6544	2.1491	2.1491	5.2228	5.2228	2.7714	2.7714	4.2044	4.2044
C2	6.4367		3.9212	2.5511	1.5276	5.1074	1.0863	7.2716	6.6544	6.6544	1.0871	1.0871	5.2228	5.2228	2.1491	2.1491	4.2044	4.2044	2.7714	2.7714
C3	2.5511	3.9212		1.5286	2.5563	1.5289	4.7221	3.4944	2.8160	2.8160	4.2410	4.2410	2.1498	2.1498	2.7798	2.7798	1.0896	1.0896	2.1504	2.1504
C4	3.9212	2.5511	1.5286		1.5289	2.5563	3.4944	4.7221	4.2410	4.2410	2.8160	2.8160	2.7798	2.7798	2.1498	2.1498	2.1504	2.1504	1.0896	1.0896
C5	5.1074	1.5276	2.5563	1.5289		3.9252	2.1718	6.0273	5.2668	5.2668	2.1707	2.1707	4.2070	4.2070	1.0887	1.0887	2.7800	2.7800	2.1490	2.1490
C6	1.5276	5.1074	1.5289	2.5563	3.9252		6.0273	2.1718	2.1707	2.1707	5.2668	5.2668	1.0887	1.0887	4.2070	4.2070	2.1490	2.1490	2.7800	2.7800
H7	7.2716	1.0863	4.7221	3.4944	2.1718	6.0273		8.1659	7.4167	7.4167	1.7554	1.7554	6.1919	6.1919	2.4864	2.4864	4.8769	4.8769	3.7683	3.7683
H8	1.0863	7.2716	3.4944	4.7221	6.0273	2.1718	8.1659		1.7554	1.7554	7.4167	7.4167	2.4864	2.4864	6.1919	6.1919	3.7683	3.7683	4.8769	4.8769
H9	1.0871	6.6544	2.8160	4.2410	5.2668	2.1707	7.4167	1.7554		1.7555	7.0353	6.8128	3.0597	2.5106	5.4429	5.1543	2.5953	3.1298	4.7597	4.4266
H10	1.0871	6.6544	2.8160	4.2410	5.2668	2.1707	7.4167	1.7554	1.7555		6.8128	7.0353	2.5106	3.0597	5.1543	5.4429	3.1298	2.5953	4.4266	4.7597
H11	6.6544	1.0871	4.2410	2.8160	2.1707	5.2668	1.7554	7.4167	7.0353	6.8128		1.7555	5.1543	5.4429	2.5106	3.0597	4.7597	4.4266	2.5953	3.1298
H12	6.6544	1.0871	4.2410	2.8160	2.1707	5.2668	1.7554	7.4167	6.8128	7.0353	1.7555		5.4429	5.1543	3.0597	2.5106	4.4266	4.7597	3.1298	2.5953
H13	2.1491	5.2228	2.1498	2.7798	4.2070	1.0887	6.1919	2.4864	3.0597	2.5106	5.1543	5.4429		1.7421	4.3961	4.7287	3.0455	2.4976	2.5590	3.0960
H14	2.1491	5.2228	2.1498	2.7798	4.2070	1.0887	6.1919	2.4864	2.5106	3.0597	5.4429	5.1543	1.7421		4.7287	4.3961	2.4976	3.0455	3.0960	2.5590
H15	5.2228	2.1491	2.7798	2.1498	1.0887	4.2070	2.4864	6.1919	5.4429	5.1543	2.5106	3.0597	4.3961	4.7287		1.7421	3.0960	2.5590	2.4976	3.0455
H16	5.2228	2.1491	2.7798	2.1498	1.0887	4.2070	2.4864	6.1919	5.1543	5.4429	3.0597	2.5106	4.7287	4.3961	1.7421		2.5590	3.0960	3.0455	2.4976
H17	2.7714	4.2044	1.0896	2.1504	2.7800	2.1490	4.8769	3.7683	2.5953	3.1298	4.7597	4.4266	3.0455	2.4976	3.0960	2.5590		1.7432	3.0473	2.4994
H18	2.7714	4.2044	1.0896	2.1504	2.7800	2.1490	4.8769	3.7683	3.1298	2.5953	4.4266	4.7597	2.4976	3.0455	2.5590	3.0960	1.7432		2.4994	3.0473
H19	4.2044	2.7714	2.1504	1.0896	2.1490	2.7800	3.7683	4.8769	4.7597	4.4266	2.5953	3.1298	2.5590	3.0960	2.4976	3.0455	3.0473	2.4994		1.7432
H20	4.2044	2.7714	2.1504	1.0896	2.1490	2.7800	3.7683	4.8769	4.4266	4.7597	3.1298	2.5953	3.0960	2.5590	3.0455	2.4976	2.4994	3.0473	1.7432

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.158	C1	C6	H13	109.306
C1	C6	H14	109.306	C2	C5	C4	113.158
C2	C5	H15	109.306	C2	C5	H16	109.306
C3	C4	C5	113.456	C3	C4	H19	109.283
C3	C4	H20	109.283	C3	C6	H13	109.278
C3	C6	H14	109.278	C4	C3	C6	113.456
C4	C3	H17	109.283	C4	C3	H18	109.283
C4	C5	H15	109.278	C4	C5	H16	109.278
C5	C2	H7	111.256	C5	C2	H11	111.118
C5	C2	H12	111.118	C5	C4	H19	109.162
C5	C4	H20	109.162	C6	C1	H8	111.256
C6	C1	H9	111.118	C6	C1	H10	111.118
C6	C3	H17	109.162	C6	C3	H18	109.162
H7	C2	H11	107.743	H7	C2	H12	107.743
H8	C1	H9	107.743	H8	C1	H10	107.743
H9	C1	H10	107.694	H11	C2	H12	107.694
H13	C6	H14	106.283	H15	C5	H16	106.283
H17	C3	H18	106.243	H19	C4	H20	106.243

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.232
2	C	-0.232
3	C	-0.177
4	C	-0.177
5	C	-0.195
6	C	-0.195
7	H	0.090
8	H	0.090
9	H	0.085
10	H	0.085
11	H	0.085
12	H	0.085
13	H	0.086
14	H	0.086
15	H	0.086
16	H	0.086
17	H	0.086
18	H	0.086
19	H	0.086
20	H	0.086

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	-42.401	-0.107	0.000
y	-0.107	-43.649	0.000
z	0.000	0.000	-41.348

Traceless
	x	y	z
x	0.098	-0.107	0.000
y	-0.107	-1.774	0.000
z	0.000	0.000	1.676

Polar
3z²-r²	3.353
x²-y²	1.248
xy	-0.107
xz	0.000
yz	0.000

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

	x	y	z
x	9.892	1.066	0.000
y	1.066	11.256	0.000
z	0.000	0.000	8.931

<r²> (average value of r²) Å²

<r²>	318.531
(<r²>)^1/2	17.847

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: HF/6-311G**

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 (Hexane)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)