CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-235.739306
Energy at 298.15K	-235.754595
HF Energy	-235.739306
Nuclear repulsion energy	255.931894

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	2997	42.90
2	A'	3157	2992	83.72
3	A'	3150	2985	26.20
4	A'	3119	2956	21.10
5	A'	3086	2925	10.63
6	A'	3079	2918	19.71
7	A'	3078	2917	38.56
8	A'	3070	2910	4.97
9	A'	1594	1511	10.18
10	A'	1577	1495	19.92
11	A'	1569	1487	19.43
12	A'	1559	1478	2.23
13	A'	1476	1399	13.76
14	A'	1463	1386	8.43
15	A'	1434	1359	0.17
16	A'	1408	1334	1.60
17	A'	1355	1285	0.16
18	A'	1238	1174	0.11
19	A'	1205	1142	1.84
20	A'	1071	1015	0.40
21	A'	1020	967	2.79
22	A'	994	942	6.53
23	A'	860	815	4.40
24	A'	790	749	5.43
25	A'	451	428	0.29
26	A'	400	380	0.17
27	A'	246	233	0.04
28	A'	208	197	0.04
29	A'	94	89	0.00
30	A"	3172	3006	21.61
31	A"	3155	2990	3.07
32	A"	3150	2985	23.04
33	A"	3110	2948	0.00
34	A"	3079	2918	29.21
35	A"	3071	2911	2.40
36	A"	1581	1498	8.98
37	A"	1573	1491	2.07
38	A"	1567	1485	0.95
39	A"	1549	1468	0.10
40	A"	1470	1393	17.15
41	A"	1412	1338	0.00
42	A"	1362	1291	0.13
43	A"	1328	1258	0.40
44	A"	1210	1147	5.14
45	A"	1103	1045	5.08
46	A"	1061	1005	7.46
47	A"	1023	970	7.76
48	A"	899	852	0.00
49	A"	813	771	0.50
50	A"	474	449	0.75
51	A"	351	333	0.04
52	A"	282	267	0.05
53	A"	213	202	0.05
54	A"	95	90	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42506.5 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 40287.6 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 wB97X-D/3-21G*

A	B	C
0.21913	0.06162	0.05320

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.133	-0.177	0.000
C2	1.226	-0.892	0.000
H3	-0.932	-0.935	0.000
C4	-0.296	0.696	1.260
C5	-0.296	0.696	-1.260
C6	-0.296	-0.109	2.570
C7	-0.296	-0.109	-2.570
H8	2.037	-0.153	0.000
H9	1.338	-1.527	0.885
H10	1.338	-1.527	-0.885
H11	0.516	1.436	1.281
H12	0.516	1.436	-1.281
H13	-1.239	1.252	1.181
H14	-1.239	1.252	-1.181
H15	-0.499	0.547	3.423
H16	-0.499	0.547	-3.423
H17	-1.070	-0.885	2.544
H18	0.670	-0.595	2.741
H19	-1.070	-0.885	-2.544
H20	0.670	-0.595	-2.741

Atom - Atom Distances (Å)

	C1	C2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5359	1.1005	1.5414	1.5414	2.5760	2.5760	2.1707	2.1840	2.1840	2.1604	2.1604	2.1589	2.1589	3.5183	3.5183	2.8015	2.8872	2.8015	2.8872
C2	1.5359		2.1581	2.5345	2.5345	3.0876	3.0876	1.0975	1.0951	1.0951	2.7509	2.7509	3.4741	3.4741	4.0948	4.0948	3.4266	2.8129	3.4266	2.8129
H3	1.1005	2.1581		2.1566	2.1566	2.7734	2.7734	3.0701	2.5067	2.5067	3.0595	3.0595	2.5046	2.5046	3.7556	3.7556	2.5481	3.1934	2.5481	3.1934
C4	1.5414	2.5345	2.1566		2.5202	1.5371	3.9136	2.7837	2.7839	3.4943	1.0990	2.7688	1.0983	2.6757	2.1779	4.6903	2.1783	2.1891	4.1913	4.3139
C5	1.5414	2.5345	2.1566	2.5202		3.9136	1.5371	2.7837	3.4943	2.7839	2.7688	1.0990	2.6757	1.0983	4.6903	2.1779	4.1913	4.3139	2.1783	2.1891
C6	2.5760	3.0876	2.7734	1.5371	3.9136		5.1399	3.4710	2.7422	4.0762	2.1694	4.2283	2.1613	4.1003	1.0956	6.0326	1.0965	1.0949	5.2300	5.4203
C7	2.5760	3.0876	2.7734	3.9136	1.5371	5.1399		3.4710	4.0762	2.7422	4.2283	2.1694	4.1003	2.1613	6.0326	1.0956	5.2300	5.4203	1.0965	1.0949
H8	2.1707	1.0975	3.0701	2.7837	2.7837	3.4710	3.4710		1.7783	1.7783	2.5458	2.5458	3.7552	3.7552	4.3176	4.3176	4.0816	3.0949	4.0816	3.0949
H9	2.1840	1.0951	2.5067	2.7839	3.4943	2.7422	4.0762	1.7783		1.7696	3.1011	3.7619	3.8018	4.3167	3.7580	5.1224	2.9934	2.1822	4.2384	3.8032
H10	2.1840	1.0951	2.5067	3.4943	2.7839	4.0762	2.7422	1.7783	1.7696		3.7619	3.1011	4.3167	3.8018	5.1224	3.7580	4.2384	3.8032	2.9934	2.1822
H11	2.1604	2.7509	3.0595	1.0990	2.7688	2.1694	4.2283	2.5458	3.1011	3.7619		2.5628	1.7674	3.0294	2.5315	4.8944	3.0816	2.5061	4.7471	4.5091
H12	2.1604	2.7509	3.0595	2.7688	1.0990	4.2283	2.1694	2.5458	3.7619	3.1011	2.5628		3.0294	1.7674	4.8944	2.5315	4.7471	4.5091	3.0816	2.5061
H13	2.1589	3.4741	2.5046	1.0983	2.6757	2.1613	4.1003	3.7552	3.8018	4.3167	1.7674	3.0294		2.3621	2.4643	4.7166	2.5403	3.0809	4.2978	4.7374
H14	2.1589	3.4741	2.5046	2.6757	1.0983	4.1003	2.1613	3.7552	4.3167	3.8018	3.0294	1.7674	2.3621		4.7166	2.4643	4.2978	4.7374	2.5403	3.0809
H15	3.5183	4.0948	3.7556	2.1779	4.6903	1.0956	6.0326	4.3176	3.7580	5.1224	2.5315	4.8944	2.4643	4.7166		6.8468	1.7751	1.7712	6.1633	6.3778
H16	3.5183	4.0948	3.7556	4.6903	2.1779	6.0326	1.0956	4.3176	5.1224	3.7580	4.8944	2.5315	4.7166	2.4643	6.8468		6.1633	6.3778	1.7751	1.7712
H17	2.8015	3.4266	2.5481	2.1783	4.1913	1.0965	5.2300	4.0816	2.9934	4.2384	3.0816	4.7471	2.5403	4.2978	1.7751	6.1633		1.7752	5.0878	5.5719
H18	2.8872	2.8129	3.1934	2.1891	4.3139	1.0949	5.4203	3.0949	2.1822	3.8032	2.5061	4.5091	3.0809	4.7374	1.7712	6.3778	1.7752		5.5719	5.4828
H19	2.8015	3.4266	2.5481	4.1913	2.1783	5.2300	1.0965	4.0816	4.2384	2.9934	4.7471	3.0816	4.2978	2.5403	6.1633	1.7751	5.0878	5.5719		1.7752
H20	2.8872	2.8129	3.1934	4.3139	2.1891	5.4203	1.0949	3.0949	3.8032	2.1822	4.5091	2.5061	4.7374	3.0809	6.3778	1.7712	5.5719	5.4828	1.7752

picture of Pentane, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	109.915	C1	C2	H9	111.115
C1	C2	H10	111.115	C1	C4	C6	113.596
C1	C4	H11	108.655	C1	C4	H13	108.575
C1	C5	C7	113.596	C1	C5	H12	108.655
C1	C5	H14	108.575	C2	C1	H3	108.758
C2	C1	C4	110.893	C2	C1	C5	110.893
H3	C1	C4	108.274	H3	C1	C5	108.274
C4	C1	C5	109.668	C4	C6	H15	110.512
C4	C6	H17	110.496	C4	C6	H18	111.449
C5	C7	H16	110.512	C5	C7	H19	110.496
C5	C7	H20	111.449	C6	C4	H11	109.648
C6	C4	H13	109.060	C7	C5	H12	109.648
C7	C5	H14	109.060	H8	C2	H9	108.398
H8	C2	H10	108.398	H9	C2	H10	107.804
H11	C4	H13	107.100	H12	C5	H14	107.100
H15	C6	H17	108.145	H15	C6	H18	107.913
H16	C7	H19	108.145	H16	C7	H20	107.913
H17	C6	H18	108.212	H19	C7	H20	108.212

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.255
2	C	-0.588
3	H	0.200
4	C	-0.390
5	C	-0.390
6	C	-0.613
7	C	-0.613
8	H	0.197
9	H	0.207
10	H	0.207
11	H	0.200
12	H	0.200
13	H	0.203
14	H	0.203
15	H	0.207
16	H	0.207
17	H	0.203
18	H	0.206
19	H	0.203
20	H	0.206

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

	x	y	z	Total
	-0.042	0.015	0.000	0.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.079	0.128	0.000
y	0.128	-41.316	0.000
z	0.000	0.000	-41.559

Traceless
	x	y	z
x	0.358	0.128	0.000
y	0.128	0.003	0.000
z	0.000	0.000	-0.361

Polar
3z²-r²	-0.722
x²-y²	0.236
xy	0.128
xz	0.000
yz	0.000

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

	x	y	z
x	8.445	-0.226	0.000
y	-0.226	8.363	0.000
z	0.000	0.000	10.146

<r²> (average value of r²) Å²

<r²>	237.733
(<r²>)^1/2	15.419

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)

using model chemistry: wB97X-D/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 (Pentane, 3-methyl-)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)