CCCBDB calculation results Page

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

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-235.367792
Energy at 298.15K	-235.383200
HF Energy	-235.367792
Nuclear repulsion energy	244.406177

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3260	2929	0.00
2	A_g	3198	2874	0.00
3	A_g	3188	2864	0.00
4	A_g	3177	2855	0.00
5	A_g	1654	1486	0.00
6	A_g	1637	1471	0.00
7	A_g	1635	1469	0.00
8	A_g	1568	1409	0.00
9	A_g	1565	1406	0.00
10	A_g	1474	1325	0.00
11	A_g	1260	1132	0.00
12	A_g	1142	1026	0.00
13	A_g	1081	971	0.00
14	A_g	980	881	0.00
15	A_g	391	351	0.00
16	A_g	318	285	0.00
17	A_u	3260	2929	227.42
18	A_u	3233	2905	61.39
19	A_u	3201	2876	0.00
20	A_u	1644	1477	9.81
21	A_u	1461	1312	0.93
22	A_u	1371	1232	0.06
23	A_u	1099	987	0.21
24	A_u	873	784	0.67
25	A_u	782	702	2.41
26	A_u	269	242	0.00
27	A_u	107	96	0.00
28	A_u	79	71	0.01
29	B_g	3258	2927	0.00
30	B_g	3217	2891	0.00
31	B_g	3193	2869	0.00
32	B_g	1644	1477	0.00
33	B_g	1455	1308	0.00
34	B_g	1430	1285	0.00
35	B_g	1323	1188	0.00
36	B_g	984	884	0.00
37	B_g	801	720	0.00
38	B_g	258	232	0.00
39	B_g	159	143	0.00
40	B_u	3260	2929	127.28
41	B_u	3197	2872	77.06
42	B_u	3192	2868	149.36
43	B_u	3177	2855	7.32
44	B_u	1659	1490	3.71
45	B_u	1645	1478	0.95
46	B_u	1633	1467	0.61
47	B_u	1567	1408	3.10
48	B_u	1535	1379	1.76
49	B_u	1395	1253	5.32
50	B_u	1167	1048	2.73
51	B_u	1128	1013	0.15
52	B_u	952	856	2.00
53	B_u	499	448	0.06
54	B_u	142	127	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44385.7 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 39880.5 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/6-31G*

A	B	C
0.49168	0.03785	0.03655

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

Geometric Data calculated at HF/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.422	2.916	0.000
C2	-1.422	-2.916	0.000
C3	0.008	0.769	0.000
C4	-0.008	-0.769	0.000
C5	-1.422	-1.378	0.000
C6	1.422	1.378	0.000
H7	-2.429	-3.321	0.000
H8	2.429	3.321	0.000
H9	0.907	3.300	0.876
H10	0.907	3.300	-0.876
H11	-0.907	-3.300	-0.876
H12	-0.907	-3.300	0.876
H13	1.954	1.024	-0.879
H14	1.954	1.024	0.879
H15	-1.954	-1.024	-0.879
H16	-1.954	-1.024	0.879
H17	-0.531	1.129	0.873
H18	-0.531	1.129	-0.873
H19	0.531	-1.129	-0.873
H20	0.531	-1.129	0.873

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		6.4886	2.5709	3.9526	5.1505	1.5379	7.3297	1.0855	1.0859	1.0859	6.6954	6.6954	2.1530	2.1530	5.2623	5.2623	2.7872	2.7872	4.2329	4.2329
C2	6.4886		3.9526	2.5709	1.5379	5.1505	1.0855	7.3297	6.6954	6.6954	1.0859	1.0859	5.2623	5.2623	2.1530	2.1530	4.2329	4.2329	2.7872	2.7872
C3	2.5709	3.9526		1.5374	2.5796	1.5392	4.7604	3.5173	2.8251	2.8251	4.2611	4.2611	2.1499	2.1499	2.7993	2.7993	1.0871	1.0871	2.1528	2.1528
C4	3.9526	2.5709	1.5374		1.5392	2.5796	3.5173	4.7604	4.2611	4.2611	2.8251	2.8251	2.7993	2.7993	2.1499	2.1499	2.1528	2.1528	1.0871	1.0871
C5	5.1505	1.5379	2.5796	1.5392		3.9602	2.1878	6.0751	5.2985	5.2985	2.1735	2.1735	4.2352	4.2352	1.0867	1.0867	2.8001	2.8001	2.1531	2.1531
C6	1.5379	5.1505	1.5392	2.5796	3.9602		6.0751	2.1878	2.1735	2.1735	5.2985	5.2985	1.0867	1.0867	4.2352	4.2352	2.1531	2.1531	2.8001	2.8001
H7	7.3297	1.0855	4.7604	3.5173	2.1878	6.0751		8.2282	7.4648	7.4648	1.7565	1.7565	6.2335	6.2335	2.5042	2.5042	4.9153	4.9153	3.7850	3.7850
H8	1.0855	7.3297	3.5173	4.7604	6.0751	2.1878	8.2282		1.7565	1.7565	7.4648	7.4648	2.5042	2.5042	6.2335	6.2335	3.7850	3.7850	4.9153	4.9153
H9	1.0859	6.6954	2.8251	4.2611	5.2985	2.1735	7.4648	1.7565		1.7514	7.0649	6.8444	3.0584	2.5051	5.4733	5.1845	2.6039	3.1363	4.7761	4.4446
H10	1.0859	6.6954	2.8251	4.2611	5.2985	2.1735	7.4648	1.7565	1.7514		6.8444	7.0649	2.5051	3.0584	5.1845	5.4733	3.1363	2.6039	4.4446	4.7761
H11	6.6954	1.0859	4.2611	2.8251	2.1735	5.2985	1.7565	7.4648	7.0649	6.8444		1.7514	5.1845	5.4733	2.5051	3.0584	4.7761	4.4446	2.6039	3.1363
H12	6.6954	1.0859	4.2611	2.8251	2.1735	5.2985	1.7565	7.4648	6.8444	7.0649	1.7514		5.4733	5.1845	3.0584	2.5051	4.4446	4.7761	3.1363	2.6039
H13	2.1530	5.2623	2.1499	2.7993	4.2352	1.0867	6.2335	2.5042	3.0584	2.5051	5.1845	5.4733		1.7575	4.4119	4.7490	3.0416	2.4869	2.5807	3.1188
H14	2.1530	5.2623	2.1499	2.7993	4.2352	1.0867	6.2335	2.5042	2.5051	3.0584	5.4733	5.1845	1.7575		4.7490	4.4119	2.4869	3.0416	3.1188	2.5807
H15	5.2623	2.1530	2.7993	2.1499	1.0867	4.2352	2.5042	6.2335	5.4733	5.1845	2.5051	3.0584	4.4119	4.7490		1.7575	3.1188	2.5807	2.4869	3.0416
H16	5.2623	2.1530	2.7993	2.1499	1.0867	4.2352	2.5042	6.2335	5.1845	5.4733	3.0584	2.5051	4.7490	4.4119	1.7575		2.5807	3.1188	3.0416	2.4869
H17	2.7872	4.2329	1.0871	2.1528	2.8001	2.1531	4.9153	3.7850	2.6039	3.1363	4.7761	4.4446	3.0416	2.4869	3.1188	2.5807		1.7451	3.0446	2.4948
H18	2.7872	4.2329	1.0871	2.1528	2.8001	2.1531	4.9153	3.7850	3.1363	2.6039	4.4446	4.7761	2.4869	3.0416	2.5807	3.1188	1.7451		2.4948	3.0446
H19	4.2329	2.7872	2.1528	1.0871	2.1531	2.8001	3.7850	4.9153	4.7761	4.4446	2.6039	3.1363	2.5807	3.1188	2.4869	3.0416	3.0446	2.4948		1.7451
H20	4.2329	2.7872	2.1528	1.0871	2.1531	2.8001	3.7850	4.9153	4.4446	4.7761	3.1363	2.6039	3.1188	2.5807	3.0416	2.4869	2.4948	3.0446	1.7451

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.340	C1	C6	H13	109.023
C1	C6	H14	109.023	C2	C5	C4	113.340
C2	C5	H15	109.023	C2	C5	H16	109.023
C3	C4	C5	113.958	C3	C4	H19	109.021
C3	C4	H20	109.021	C3	C6	H13	108.697
C3	C6	H14	108.697	C4	C3	C6	113.958
C4	C3	H17	109.021	C4	C3	H18	109.021
C4	C5	H15	108.697	C4	C5	H16	108.697
C5	C2	H7	111.863	C5	C2	H11	110.688
C5	C2	H12	110.688	C5	C4	H19	108.915
C5	C4	H20	108.915	C6	C1	H8	111.863
C6	C1	H9	110.688	C6	C1	H10	110.688
C6	C3	H17	108.915	C6	C3	H18	108.915
H7	C2	H11	107.974	H7	C2	H12	107.974
H8	C1	H9	107.974	H8	C1	H10	107.974
H9	C1	H10	107.493	H11	C2	H12	107.493
H13	C6	H14	107.925	H15	C5	H16	107.925
H17	C3	H18	106.765	H19	C4	H20	106.765

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.478
2	C	-0.478
3	C	-0.301
4	C	-0.301
5	C	-0.302
6	C	-0.302
7	H	0.161
8	H	0.161
9	H	0.156
10	H	0.156
11	H	0.156
12	H	0.156
13	H	0.153
14	H	0.153
15	H	0.153
16	H	0.153
17	H	0.151
18	H	0.151
19	H	0.151
20	H	0.151

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	Total
	0.000	0.000	0.000
CHELPG	0.000	0.000	0.000
AIM	0.000	0.000	0.000
ESP	-0.006	0.001	0.006

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.230	-0.179	0.000
y	-0.179	-43.412	0.000
z	0.000	0.000	-41.260

Traceless
	x	y	z
x	0.106	-0.179	0.000
y	-0.179	-1.667	0.000
z	0.000	0.000	1.561

Polar
3z²-r²	3.122
x²-y²	1.182
xy	-0.179
xz	0.000
yz	0.000

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

	x	y	z
x	9.142	0.959	0.000
y	0.959	10.227	0.000
z	0.000	0.000	8.456

<r²> (average value of r²) Å²

<r²>	318.435
(<r²>)^1/2	17.845

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: HF/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 (Hexane)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)