CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-235.627510
Energy at 298.15K	-235.642443
Nuclear repulsion energy	240.602131

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3028	3012	0.00
2	A_g	2967	2951	0.00
3	A_g	2960	2943	0.00
4	A_g	2944	2928	0.00
5	A_g	1537	1529	0.00
6	A_g	1518	1510	0.00
7	A_g	1508	1500	0.00
8	A_g	1422	1414	0.00
9	A_g	1357	1350	0.00
10	A_g	1337	1329	0.00
11	A_g	1136	1130	0.00
12	A_g	1014	1008	0.00
13	A_g	953	948	0.00
14	A_g	890	885	0.00
15	A_g	355	353	0.00
16	A_g	289	288	0.00
17	A_u	3032	3015	156.12
18	A_u	3006	2989	26.76
19	A_u	2975	2958	0.04
20	A_u	1533	1524	13.64
21	A_u	1339	1332	0.58
22	A_u	1260	1253	0.08
23	A_u	1035	1029	1.02
24	A_u	814	809	2.23
25	A_u	731	727	7.31
26	A_u	251	249	0.00
27	A_u	103	102	0.00
28	A_u	70	69	0.00
29	B_g	3029	3013	0.00
30	B_g	2991	2974	0.00
31	B_g	2963	2947	0.00
32	B_g	1533	1524	0.00
33	B_g	1337	1330	0.00
34	B_g	1314	1307	0.00
35	B_g	1202	1196	0.00
36	B_g	919	914	0.00
37	B_g	749	745	0.00
38	B_g	240	238	0.00
39	B_g	145	144	0.00
40	B_u	3028	3011	84.85
41	B_u	2967	2951	107.47
42	B_u	2964	2947	49.42
43	B_u	2948	2932	4.48
44	B_u	1540	1531	8.79
45	B_u	1528	1519	1.36
46	B_u	1509	1501	0.30
47	B_u	1421	1413	4.61
48	B_u	1362	1355	3.36
49	B_u	1282	1275	1.16
50	B_u	1065	1059	12.70
51	B_u	997	992	0.06
52	B_u	853	848	2.87
53	B_u	457	455	0.16
54	B_u	131	130	0.04

Unscaled Zero Point Vibrational Energy (zpe) 40916.5 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 40691.5 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 BLYP/3-21G

A	B	C
0.47187	0.03681	0.03553

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.421	2.939	0.000
C2	-1.421	-2.939	0.000
C3	0.000	0.778	0.000
C4	0.000	-0.778	0.000
C5	-1.436	-1.383	0.000
C6	1.436	1.383	0.000
H7	-2.447	-3.346	0.000
H8	2.447	3.346	0.000
H9	0.898	3.320	0.894
H10	0.898	3.320	-0.894
H11	-0.898	-3.320	-0.894
H12	-0.898	-3.320	0.894
H13	1.981	1.019	-0.890
H14	1.981	1.019	0.890
H15	-1.981	-1.019	-0.890
H16	-1.981	-1.019	0.890
H17	-0.546	1.143	0.891
H18	-0.546	1.143	-0.891
H19	0.546	-1.143	-0.891
H20	0.546	-1.143	0.891

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		6.5297	2.5863	3.9801	5.1811	1.5564	7.3799	1.1031	1.1037	1.1037	6.7348	6.7348	2.1895	2.1895	5.2944	5.2944	2.8093	2.8093	4.2685	4.2685
C2	6.5297		3.9801	2.5863	1.5564	5.1811	1.1031	7.3799	6.7348	6.7348	1.1037	1.1037	5.2944	5.2944	2.1895	2.1895	4.2685	4.2685	2.8093	2.8093
C3	2.5863	3.9801		1.5569	2.5947	1.5578	4.7954	3.5465	2.8399	2.8399	4.2900	4.2900	2.1848	2.1848	2.8187	2.8187	1.1065	1.1065	2.1868	2.1868
C4	3.9801	2.5863	1.5569		1.5578	2.5947	3.5465	4.7954	4.2900	4.2900	2.8399	2.8399	2.8187	2.8187	2.1848	2.1848	2.1868	2.1868	1.1065	1.1065
C5	5.1811	1.5564	2.5947	1.5578		3.9868	2.2079	6.1183	5.3256	5.3256	2.2004	2.2004	4.2699	4.2699	1.1054	1.1054	2.8218	2.8218	2.1861	2.1861
C6	1.5564	5.1811	1.5578	2.5947	3.9868		6.1183	2.2079	2.2004	2.2004	5.3256	5.3256	1.1054	1.1054	4.2699	4.2699	2.1861	2.1861	2.8218	2.8218
H7	7.3799	1.1031	4.7954	3.5465	2.2079	6.1183		8.2899	7.5112	7.5112	1.7887	1.7887	6.2804	6.2804	2.5347	2.5347	4.9549	4.9549	3.8216	3.8216
H8	1.1031	7.3799	3.5465	4.7954	6.1183	2.2079	8.2899		1.7887	1.7887	7.5112	7.5112	2.5347	2.5347	6.2804	6.2804	3.8216	3.8216	4.9549	4.9549
H9	1.1037	6.7348	2.8399	4.2900	5.3256	2.2004	7.5112	1.7887		1.7873	7.1073	6.8789	3.1069	2.5439	5.5038	5.2068	2.6128	3.1640	4.8192	4.4767
H10	1.1037	6.7348	2.8399	4.2900	5.3256	2.2004	7.5112	1.7887	1.7873		6.8789	7.1073	2.5439	3.1069	5.2068	5.5038	3.1640	2.6128	4.4767	4.8192
H11	6.7348	1.1037	4.2900	2.8399	2.2004	5.3256	1.7887	7.5112	7.1073	6.8789		1.7873	5.2068	5.5038	2.5439	3.1069	4.8192	4.4767	2.6128	3.1640
H12	6.7348	1.1037	4.2900	2.8399	2.2004	5.3256	1.7887	7.5112	6.8789	7.1073	1.7873		5.5038	5.2068	3.1069	2.5439	4.4767	4.8192	3.1640	2.6128
H13	2.1895	5.2944	2.1848	2.8187	4.2699	1.1054	6.2804	2.5347	3.1069	2.5439	5.2068	5.5038		1.7799	4.4548	4.7972	3.0939	2.5301	2.5940	3.1464
H14	2.1895	5.2944	2.1848	2.8187	4.2699	1.1054	6.2804	2.5347	2.5439	3.1069	5.5038	5.2068	1.7799		4.7972	4.4548	2.5301	3.0939	3.1464	2.5940
H15	5.2944	2.1895	2.8187	2.1848	1.1054	4.2699	2.5347	6.2804	5.5038	5.2068	2.5439	3.1069	4.4548	4.7972		1.7799	3.1464	2.5940	2.5301	3.0939
H16	5.2944	2.1895	2.8187	2.1848	1.1054	4.2699	2.5347	6.2804	5.2068	5.5038	3.1069	2.5439	4.7972	4.4548	1.7799		2.5940	3.1464	3.0939	2.5301
H17	2.8093	4.2685	1.1065	2.1868	2.8218	2.1861	4.9549	3.8216	2.6128	3.1640	4.8192	4.4767	3.0939	2.5301	3.1464	2.5940		1.7815	3.0966	2.5329
H18	2.8093	4.2685	1.1065	2.1868	2.8218	2.1861	4.9549	3.8216	3.1640	2.6128	4.4767	4.8192	2.5301	3.0939	2.5940	3.1464	1.7815		2.5329	3.0966
H19	4.2685	2.8093	2.1868	1.1065	2.1861	2.8218	3.8216	4.9549	4.8192	4.4767	2.6128	3.1640	2.5940	3.1464	2.5301	3.0939	3.0966	2.5329		1.7815
H20	4.2685	2.8093	2.1868	1.1065	2.1861	2.8218	3.8216	4.9549	4.4767	4.8192	3.1640	2.6128	3.1464	2.5940	3.0939	2.5301	2.5329	3.0966	1.7815

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.298	C1	C6	H13	109.519
C1	C6	H14	109.519	C2	C5	C4	112.298
C2	C5	H15	109.519	C2	C5	H16	109.519
C3	C4	C5	112.829	C3	C4	H19	109.215
C3	C4	H20	109.215	C3	C6	H13	109.065
C3	C6	H14	109.065	C4	C3	C6	112.829
C4	C3	H17	109.215	C4	C3	H18	109.215
C4	C5	H15	109.065	C4	C5	H16	109.065
C5	C2	H7	111.095	C5	C2	H11	110.467
C5	C2	H12	110.467	C5	C4	H19	109.102
C5	C4	H20	109.102	C6	C1	H8	111.095
C6	C1	H9	110.467	C6	C1	H10	110.467
C6	C3	H17	109.102	C6	C3	H18	109.102
H7	C2	H11	108.296	H7	C2	H12	108.296
H8	C1	H9	108.296	H8	C1	H10	108.296
H9	C1	H10	108.126	H11	C2	H12	108.126
H13	C6	H14	107.242	H15	C5	H16	107.242
H17	C3	H18	107.222	H19	C4	H20	107.222

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.517
2	C	-0.517
3	C	-0.328
4	C	-0.328
5	C	-0.345
6	C	-0.345
7	H	0.172
8	H	0.172
9	H	0.173
10	H	0.173
11	H	0.173
12	H	0.173
13	H	0.170
14	H	0.170
15	H	0.170
16	H	0.170
17	H	0.167
18	H	0.167
19	H	0.167
20	H	0.167

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	-41.758	-0.034	0.000
y	-0.034	-42.358	0.000
z	0.000	0.000	-41.137

Traceless
	x	y	z
x	-0.011	-0.034	0.000
y	-0.034	-0.910	0.000
z	0.000	0.000	0.922

Polar
3z²-r²	1.843
x²-y²	0.599
xy	-0.034
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	326.420
(<r²>)^1/2	18.067

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: BLYP/3-21G

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: BLYP/3-21G

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)