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	-235.271544
Energy at 298.15K	-235.287010
Nuclear repulsion energy	244.166609

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	3250	2934	0.00
2	A_g	3182	2873	0.00
3	A_g	3171	2863	0.00
4	A_g	3161	2854	0.00
5	A_g	1665	1504	0.00
6	A_g	1654	1493	0.00
7	A_g	1649	1488	0.00
8	A_g	1579	1426	0.00
9	A_g	1541	1391	0.00
10	A_g	1497	1352	0.00
11	A_g	1272	1148	0.00
12	A_g	1152	1041	0.00
13	A_g	1081	976	0.00
14	A_g	993	896	0.00
15	A_g	396	357	0.00
16	A_g	324	293	0.00
17	A_u	3252	2936	209.15
18	A_u	3222	2910	61.92
19	A_u	3188	2879	0.05
20	A_u	1657	1496	15.00
21	A_u	1468	1325	0.83
22	A_u	1388	1253	0.00
23	A_u	1124	1014	0.49
24	A_u	899	812	1.43
25	A_u	801	723	4.58
26	A_u	260	235	0.00
27	A_u	103	93	0.00
28	A_u	76	69	0.00
29	B_g	3250	2934	0.00
30	B_g	3205	2894	0.00
31	B_g	3179	2870	0.00
32	B_g	1657	1496	0.00
33	B_g	1461	1319	0.00
34	B_g	1441	1301	0.00
35	B_g	1343	1213	0.00
36	B_g	1011	913	0.00
37	B_g	824	744	0.00
38	B_g	250	226	0.00
39	B_g	154	139	0.00
40	B_u	3250	2934	118.93
41	B_u	3181	2872	63.20
42	B_u	3176	2867	164.35
43	B_u	3161	2854	7.04
44	B_u	1673	1510	10.23
45	B_u	1657	1496	3.31
46	B_u	1649	1489	0.67
47	B_u	1577	1424	7.79
48	B_u	1537	1388	2.32
49	B_u	1428	1289	0.26
50	B_u	1186	1071	8.77
51	B_u	1134	1024	0.10
52	B_u	955	862	2.94
53	B_u	510	461	0.09
54	B_u	145	131	0.01

Unscaled Zero Point Vibrational Energy (zpe) 44498.6 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 40177.8 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/6-31G

A	B	C
0.49069	0.03775	0.03645

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	1.400	2.903	0.000
C2	-1.400	-2.903	0.000
C3	0.000	0.766	0.000
C4	0.000	-0.766	0.000
C5	-1.408	-1.372	0.000
C6	1.408	1.372	0.000
H7	-2.408	-3.303	0.000
H8	2.408	3.303	0.000
H9	0.890	3.290	0.877
H10	0.890	3.290	-0.877
H11	-0.890	-3.290	-0.877
H12	-0.890	-3.290	0.877
H13	1.953	1.014	-0.870
H14	1.953	1.014	0.870
H15	-1.953	-1.014	-0.870
H16	-1.953	-1.014	0.870
H17	-0.544	1.126	0.871
H18	-0.544	1.126	-0.871
H19	0.544	-1.126	-0.871
H20	0.544	-1.126	0.871

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		6.4458	2.5544	3.9273	5.1149	1.5311	7.2810	1.0847	1.0852	1.0852	6.6603	6.6603	2.1524	2.1524	5.2285	5.2285	2.7737	2.7737	4.2103	4.2103
C2	6.4458		3.9273	2.5544	1.5311	5.1149	1.0847	7.2810	6.6603	6.6603	1.0852	1.0852	5.2285	5.2285	2.1524	2.1524	4.2103	4.2103	2.7737	2.7737
C3	2.5544	3.9273		1.5327	2.5605	1.5331	4.7283	3.4975	2.8155	2.8155	4.2439	4.2439	2.1521	2.1521	2.7819	2.7819	1.0881	1.0881	2.1532	2.1532
C4	3.9273	2.5544	1.5327		1.5331	2.5605	3.4975	4.7283	4.2439	4.2439	2.8155	2.8155	2.7819	2.7819	2.1521	2.1521	2.1532	2.1532	1.0881	1.0881
C5	5.1149	1.5311	2.5605	1.5331		3.9324	2.1743	6.0348	5.2708	5.2708	2.1713	2.1713	4.2126	4.2126	1.0872	1.0872	2.7834	2.7834	2.1518	2.1518
C6	1.5311	5.1149	1.5331	2.5605	3.9324		6.0348	2.1743	2.1713	2.1713	5.2708	5.2708	1.0872	1.0872	4.2126	4.2126	2.1518	2.1518	2.7834	2.7834
H7	7.2810	1.0847	4.7283	3.4975	2.1743	6.0348		8.1750	7.4233	7.4233	1.7531	1.7531	6.1973	6.1973	2.4910	2.4910	4.8838	4.8838	3.7696	3.7696
H8	1.0847	7.2810	3.4975	4.7283	6.0348	2.1743	8.1750		1.7531	1.7531	7.4233	7.4233	2.4910	2.4910	6.1973	6.1973	3.7696	3.7696	4.8838	4.8838
H9	1.0852	6.6603	2.8155	4.2439	5.2708	2.1713	7.4233	1.7531		1.7532	7.0375	6.8156	3.0595	2.5118	5.4452	5.1574	2.5953	3.1289	4.7617	4.4294
H10	1.0852	6.6603	2.8155	4.2439	5.2708	2.1713	7.4233	1.7531	1.7532		6.8156	7.0375	2.5118	3.0595	5.1574	5.4452	3.1289	2.5953	4.4294	4.7617
H11	6.6603	1.0852	4.2439	2.8155	2.1713	5.2708	1.7531	7.4233	7.0375	6.8156		1.7532	5.1574	5.4452	2.5118	3.0595	4.7617	4.4294	2.5953	3.1289
H12	6.6603	1.0852	4.2439	2.8155	2.1713	5.2708	1.7531	7.4233	6.8156	7.0375	1.7532		5.4452	5.1574	3.0595	2.5118	4.4294	4.7617	3.1289	2.5953
H13	2.1524	5.2285	2.1521	2.7819	4.2126	1.0872	6.1973	2.4910	3.0595	2.5118	5.1574	5.4452		1.7405	4.4003	4.7321	3.0459	2.4991	2.5621	3.0979
H14	2.1524	5.2285	2.1521	2.7819	4.2126	1.0872	6.1973	2.4910	2.5118	3.0595	5.4452	5.1574	1.7405		4.7321	4.4003	2.4991	3.0459	3.0979	2.5621
H15	5.2285	2.1524	2.7819	2.1521	1.0872	4.2126	2.4910	6.1973	5.4452	5.1574	2.5118	3.0595	4.4003	4.7321		1.7405	3.0979	2.5621	2.4991	3.0459
H16	5.2285	2.1524	2.7819	2.1521	1.0872	4.2126	2.4910	6.1973	5.1574	5.4452	3.0595	2.5118	4.7321	4.4003	1.7405		2.5621	3.0979	3.0459	2.4991
H17	2.7737	4.2103	1.0881	2.1532	2.7834	2.1518	4.8838	3.7696	2.5953	3.1289	4.7617	4.4294	3.0459	2.4991	3.0979	2.5621		1.7421	3.0482	2.5014
H18	2.7737	4.2103	1.0881	2.1532	2.7834	2.1518	4.8838	3.7696	3.1289	2.5953	4.4294	4.7617	2.4991	3.0459	2.5621	3.0979	1.7421		2.5014	3.0482
H19	4.2103	2.7737	2.1532	1.0881	2.1518	2.7834	3.7696	4.8838	4.7617	4.4294	2.5953	3.1289	2.5621	3.0979	2.4991	3.0459	3.0482	2.5014		1.7421
H20	4.2103	2.7737	2.1532	1.0881	2.1518	2.7834	3.7696	4.8838	4.4294	4.7617	3.1289	2.5953	3.0979	2.5621	3.0459	2.4991	2.5014	3.0482	1.7421

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.944	C1	C6	H13	109.412
C1	C6	H14	109.412	C2	C5	C4	112.944
C2	C5	H15	109.412	C2	C5	H16	109.412
C3	C4	C5	113.267	C3	C4	H19	109.316
C3	C4	H20	109.316	C3	C6	H13	109.254
C3	C6	H14	109.254	C4	C3	C6	113.267
C4	C3	H17	109.316	C4	C3	H18	109.316
C4	C5	H15	109.254	C4	C5	H16	109.254
C5	C2	H7	111.303	C5	C2	H11	111.026
C5	C2	H12	111.026	C5	C4	H19	109.175
C5	C4	H20	109.175	C6	C1	H8	111.303
C6	C1	H9	111.026	C6	C1	H10	111.026
C6	C3	H17	109.175	C6	C3	H18	109.175
H7	C2	H11	107.786	H7	C2	H12	107.786
H8	C1	H9	107.786	H8	C1	H10	107.786
H9	C1	H10	107.753	H11	C2	H12	107.753
H13	C6	H14	106.350	H15	C5	H16	106.350
H17	C3	H18	106.357	H19	C4	H20	106.357

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	-0.451	-0.206
2	C	-0.451	-0.206
3	C	-0.289	-0.040
4	C	-0.289	-0.040
5	C	-0.298	0.198
6	C	-0.298	0.198
7	H	0.151	0.043
8	H	0.151	0.043
9	H	0.149	0.042
10	H	0.149	0.042
11	H	0.149	0.042
12	H	0.149	0.042
13	H	0.149	-0.041
14	H	0.149	-0.041
15	H	0.149	-0.041
16	H	0.149	-0.041
17	H	0.146	0.001
18	H	0.146	0.001
19	H	0.146	0.001
20	H	0.146	0.001

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	0.000	0.000	0.000	0.000
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.475	-0.076	0.000
y	-0.076	-43.372	0.000
z	0.000	0.000	-41.698

Traceless
	x	y	z
x	0.060	-0.076	0.000
y	-0.076	-1.286	0.000
z	0.000	0.000	1.226

Polar
3z²-r²	2.452
x²-y²	0.897
xy	-0.076
xz	0.000
yz	0.000

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

	x	y	z
x	9.132	0.941	0.000
y	0.941	10.203	0.000
z	0.000	0.000	8.492

<r²> (average value of r²) Å²

<r²>	319.265
(<r²>)^1/2	17.868

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)