CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.452734
Energy at 298.15K	-235.468182
Nuclear repulsion energy	244.853223

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3207	2919	0.00
2	A_g	3150	2868	0.00
3	A_g	3140	2858	0.00
4	A_g	3130	2849	0.00
5	A_g	1625	1479	0.00
6	A_g	1608	1464	0.00
7	A_g	1606	1462	0.00
8	A_g	1544	1405	0.00
9	A_g	1536	1398	0.00
10	A_g	1458	1328	0.00
11	A_g	1250	1138	0.00
12	A_g	1133	1031	0.00
13	A_g	1070	974	0.00
14	A_g	971	884	0.00
15	A_g	390	355	0.00
16	A_g	317	288	0.00
17	A_u	3208	2920	236.77
18	A_u	3181	2896	45.36
19	A_u	3148	2866	0.03
20	A_u	1614	1469	11.90
21	A_u	1444	1315	0.79
22	A_u	1357	1236	0.04
23	A_u	1087	990	0.16
24	A_u	866	788	0.65
25	A_u	778	709	2.85
26	A_u	269	245	0.00
27	A_u	107	98	0.00
28	A_u	79	72	0.01
29	B_g	3205	2918	0.00
30	B_g	3164	2881	0.00
31	B_g	3140	2859	0.00
32	B_g	1614	1470	0.00
33	B_g	1439	1310	0.00
34	B_g	1415	1288	0.00
35	B_g	1311	1193	0.00
36	B_g	975	887	0.00
37	B_g	796	725	0.00
38	B_g	258	235	0.00
39	B_g	158	144	0.00
40	B_u	3207	2919	130.62
41	B_u	3149	2867	85.21
42	B_u	3145	2863	143.25
43	B_u	3130	2849	5.42
44	B_u	1631	1485	8.27
45	B_u	1616	1471	1.54
46	B_u	1604	1461	0.86
47	B_u	1538	1400	4.11
48	B_u	1515	1379	1.06
49	B_u	1380	1257	4.66
50	B_u	1155	1051	2.08
51	B_u	1117	1017	0.14
52	B_u	943	859	1.81
53	B_u	497	453	0.07
54	B_u	141	129	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43756.4 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 39835.8 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/aug-cc-pVTZ

A	B	C
0.49417	0.03798	0.03668

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.407	2.888	0.000
C2	-1.407	-2.888	0.000
C3	0.004	0.763	0.000
C4	-0.004	-0.763	0.000
C5	-1.407	-1.363	0.000
C6	1.407	1.363	0.000
H7	-2.417	-3.282	0.000
H8	2.417	3.282	0.000
H9	0.900	3.279	0.876
H10	0.900	3.279	-0.876
H11	-0.900	-3.279	-0.876
H12	-0.900	-3.279	0.876
H13	1.951	1.004	-0.869
H14	1.951	1.004	0.869
H15	-1.951	-1.004	-0.869
H16	-1.951	-1.004	0.869
H17	-0.539	1.125	0.870
H18	-0.539	1.125	-0.870
H19	0.539	-1.125	-0.870
H20	0.539	-1.125	0.870

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		6.4258	2.5467	3.9146	5.0988	1.5250	7.2594	1.0842	1.0850	1.0850	6.6431	6.6431	2.1454	2.1454	5.2139	5.2139	2.7665	2.7665	4.1974	4.1974
C2	6.4258		3.9146	2.5467	1.5250	5.0988	1.0842	7.2594	6.6431	6.6431	1.0850	1.0850	5.2139	5.2139	2.1454	2.1454	4.1974	4.1974	2.7665	2.7665
C3	2.5467	3.9146		1.5259	2.5521	1.5261	4.7143	3.4884	2.8111	2.8111	4.2338	4.2338	2.1460	2.1460	2.7751	2.7751	1.0876	1.0876	2.1465	2.1465
C4	3.9146	2.5467	1.5259		1.5261	2.5521	3.4884	4.7143	4.2338	4.2338	2.8111	2.8111	2.7751	2.7751	2.1460	2.1460	2.1465	2.1465	1.0876	1.0876
C5	5.0988	1.5250	2.5521	1.5261		3.9187	2.1683	6.0171	5.2579	5.2579	2.1669	2.1669	4.2000	4.2000	1.0866	1.0866	2.7753	2.7753	2.1451	2.1451
C6	1.5250	5.0988	1.5261	2.5521	3.9187		6.0171	2.1683	2.1669	2.1669	5.2579	5.2579	1.0866	1.0866	4.2000	4.2000	2.1451	2.1451	2.7753	2.7753
H7	7.2594	1.0842	4.7143	3.4884	2.1683	6.0171		8.1522	7.4042	7.4042	1.7520	1.7520	6.1814	6.1814	2.4824	2.4824	4.8690	4.8690	3.7615	3.7615
H8	1.0842	7.2594	3.4884	4.7143	6.0171	2.1683	8.1522		1.7520	1.7520	7.4042	7.4042	2.4824	2.4824	6.1814	6.1814	3.7615	3.7615	4.8690	4.8690
H9	1.0850	6.6431	2.8111	4.2338	5.2579	2.1669	7.4042	1.7520		1.7517	7.0232	6.8012	3.0542	2.5067	5.4334	5.1456	2.5907	3.1238	4.7515	4.4193
H10	1.0850	6.6431	2.8111	4.2338	5.2579	2.1669	7.4042	1.7520	1.7517		6.8012	7.0232	2.5067	3.0542	5.1456	5.4334	3.1238	2.5907	4.4193	4.7515
H11	6.6431	1.0850	4.2338	2.8111	2.1669	5.2579	1.7520	7.4042	7.0232	6.8012		1.7517	5.1456	5.4334	2.5067	3.0542	4.7515	4.4193	2.5907	3.1238
H12	6.6431	1.0850	4.2338	2.8111	2.1669	5.2579	1.7520	7.4042	6.8012	7.0232	1.7517		5.4334	5.1456	3.0542	2.5067	4.4193	4.7515	3.1238	2.5907
H13	2.1454	5.2139	2.1460	2.7751	4.2000	1.0866	6.1814	2.4824	3.0542	2.5067	5.1456	5.4334		1.7382	4.3890	4.7207	3.0400	2.4936	2.5549	3.0904
H14	2.1454	5.2139	2.1460	2.7751	4.2000	1.0866	6.1814	2.4824	2.5067	3.0542	5.4334	5.1456	1.7382		4.7207	4.3890	2.4936	3.0400	3.0904	2.5549
H15	5.2139	2.1454	2.7751	2.1460	1.0866	4.2000	2.4824	6.1814	5.4334	5.1456	2.5067	3.0542	4.3890	4.7207		1.7382	3.0904	2.5549	2.4936	3.0400
H16	5.2139	2.1454	2.7751	2.1460	1.0866	4.2000	2.4824	6.1814	5.1456	5.4334	3.0542	2.5067	4.7207	4.3890	1.7382		2.5549	3.0904	3.0400	2.4936
H17	2.7665	4.1974	1.0876	2.1465	2.7753	2.1451	4.8690	3.7615	2.5907	3.1238	4.7515	4.4193	3.0400	2.4936	3.0904	2.5549		1.7392	3.0418	2.4955
H18	2.7665	4.1974	1.0876	2.1465	2.7753	2.1451	4.8690	3.7615	3.1238	2.5907	4.4193	4.7515	2.4936	3.0400	2.5549	3.0904	1.7392		2.4955	3.0418
H19	4.1974	2.7665	2.1465	1.0876	2.1451	2.7753	3.7615	4.8690	4.7515	4.4193	2.5907	3.1238	2.5549	3.0904	2.4936	3.0400	3.0418	2.4955		1.7392
H20	4.1974	2.7665	2.1465	1.0876	2.1451	2.7753	3.7615	4.8690	4.4193	4.7515	3.1238	2.5907	3.0904	2.5549	3.0400	2.4936	2.4955	3.0418	1.7392

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.165	C1	C6	H13	109.319
C1	C6	H14	109.319	C2	C5	C4	113.165
C2	C5	H15	109.319	C2	C5	H16	109.319
C3	C4	C5	113.481	C3	C4	H19	109.293
C3	C4	H20	109.293	C3	C6	H13	109.287
C3	C6	H14	109.287	C4	C3	C6	113.481
C4	C3	H17	109.293	C4	C3	H18	109.293
C4	C5	H15	109.287	C4	C5	H16	109.287
C5	C2	H7	111.285	C5	C2	H11	111.124
C5	C2	H12	111.124	C5	C4	H19	109.166
C5	C4	H20	109.166	C6	C1	H8	111.285
C6	C1	H9	111.124	C6	C1	H10	111.124
C6	C3	H17	109.166	C6	C3	H18	109.166
H7	C2	H11	107.739	H7	C2	H12	107.739
H8	C1	H9	107.739	H8	C1	H10	107.739
H9	C1	H10	107.658	H11	C2	H12	107.658
H13	C6	H14	106.227	H15	C5	H16	106.227
H17	C3	H18	106.184	H19	C4	H20	106.184

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.008
2	C	-1.008
3	C	-0.315
4	C	-0.315
5	C	-0.480
6	C	-0.480
7	H	0.275
8	H	0.275
9	H	0.265
10	H	0.265
11	H	0.265
12	H	0.265
13	H	0.237
14	H	0.237
15	H	0.237
16	H	0.237
17	H	0.262
18	H	0.262
19	H	0.262
20	H	0.262

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	-42.299	-0.166	0.000
y	-0.166	-43.707	0.000
z	0.000	0.000	-41.100

Traceless
	x	y	z
x	0.105	-0.166	0.000
y	-0.166	-2.007	0.000
z	0.000	0.000	1.902

Polar
3z²-r²	3.805
x²-y²	1.408
xy	-0.166
xz	0.000
yz	0.000

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

	x	y	z
x	10.637	1.180	0.000
y	1.180	12.294	0.000
z	0.000	0.000	9.444

<r²> (average value of r²) Å²

<r²>	317.480
(<r²>)^1/2	17.818

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: HF/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)