CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-237.092395
Energy at 298.15K	-237.107567
HF Energy	-237.092395
Nuclear repulsion energy	256.962916

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	2994	78.20
2	A'	3127	2986	19.77
3	A'	3126	2985	82.62
4	A'	3083	2944	44.50
5	A'	3055	2918	10.33
6	A'	3052	2915	29.42
7	A'	3042	2905	70.19
8	A'	3016	2881	9.83
9	A'	1523	1455	4.06
10	A'	1519	1451	17.18
11	A'	1509	1441	7.38
12	A'	1496	1429	11.43
13	A'	1427	1363	5.51
14	A'	1424	1360	6.43
15	A'	1396	1333	0.90
16	A'	1381	1319	0.45
17	A'	1322	1263	0.92
18	A'	1210	1155	0.06
19	A'	1191	1138	0.72
20	A'	1082	1033	0.06
21	A'	990	945	1.47
22	A'	976	932	2.95
23	A'	838	801	1.56
24	A'	784	748	2.85
25	A'	444	424	0.10
26	A'	395	378	0.10
27	A'	245	234	0.01
28	A'	205	196	0.00
29	A'	98	93	0.00
30	A"	3146	3004	23.73
31	A"	3131	2990	20.76
32	A"	3125	2985	13.03
33	A"	3076	2937	0.01
34	A"	3054	2916	42.17
35	A"	3036	2899	0.81
36	A"	1519	1451	5.84
37	A"	1510	1442	0.04
38	A"	1508	1440	2.61
39	A"	1494	1427	0.64
40	A"	1420	1356	6.98
41	A"	1404	1341	0.33
42	A"	1324	1265	0.14
43	A"	1290	1232	1.07
44	A"	1186	1132	4.49
45	A"	1069	1021	2.39
46	A"	1046	999	0.02
47	A"	1005	959	7.05
48	A"	896	856	0.01
49	A"	793	757	0.23
50	A"	464	443	0.19
51	A"	326	312	0.00
52	A"	277	264	0.03
53	A"	195	186	0.05
54	A"	88	84	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41735.9 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 39857.7 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/TZVP

A	B	C
0.22176	0.06205	0.05339

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.120	-0.175	0.000
C2	1.225	-0.899	0.000
H3	-0.914	-0.932	0.000
C4	-0.297	0.686	1.255
C5	-0.297	0.686	-1.255
C6	-0.297	-0.097	2.565
C7	-0.297	-0.097	-2.565
H8	2.046	-0.176	0.000
H9	1.337	-1.536	0.879
H10	1.337	-1.536	-0.879
H11	0.497	1.440	1.281
H12	0.497	1.440	-1.281
H13	-1.241	1.233	1.170
H14	-1.241	1.233	-1.170
H15	-0.512	0.561	3.409
H16	-0.512	0.561	-3.409
H17	-1.060	-0.880	2.550
H18	0.666	-0.573	2.756
H19	-1.060	-0.880	-2.550
H20	0.666	-0.573	-2.756

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		1.5273	1.0973	1.5322	1.5322	2.5723	2.5723	2.1662	2.1787	2.1787	2.1512	2.1512	2.1465	2.1465	3.5092	3.5092	2.8079	2.8936	2.8079	2.8936
C2	1.5273		2.1389	2.5306	2.5306	3.0884	3.0884	1.0942	1.0911	1.0911	2.7643	2.7643	3.4633	3.4633	4.0949	4.0949	3.4237	2.8310	3.4237	2.8310
H3	1.0973	2.1389		2.1384	2.1384	2.7669	2.7669	3.0552	2.4905	2.4905	3.0425	3.0425	2.4827	2.4827	3.7429	3.7429	2.5546	3.1973	2.5546	3.1973
C4	1.5322	2.5306	2.1384		2.5108	1.5259	3.8998	2.7950	2.7833	3.4872	1.0956	2.7628	1.0942	2.6593	2.1676	4.6707	2.1703	2.1828	4.1851	4.3133
C5	1.5322	2.5306	2.1384	2.5108		3.8998	1.5259	2.7950	3.4872	2.7833	2.7628	1.0956	2.6593	1.0942	4.6707	2.1676	4.1851	4.3133	2.1703	2.1828
C6	2.5723	3.0884	2.7669	1.5259	3.8998		5.1300	3.4754	2.7534	4.0743	2.1548	4.2173	2.1466	4.0756	1.0917	6.0137	1.0930	1.0913	5.2304	5.4285
C7	2.5723	3.0884	2.7669	3.8998	1.5259	5.1300		3.4754	4.0743	2.7534	4.2173	2.1548	4.0756	2.1466	6.0137	1.0917	5.2304	5.4285	1.0930	1.0913
H8	2.1662	1.0942	3.0552	2.7950	2.7950	3.4754	3.4754		1.7676	1.7676	2.5795	2.5795	3.7631	3.7631	4.3255	4.3255	4.0799	3.1077	4.0799	3.1077
H9	2.1787	1.0911	2.4905	2.7833	3.4872	2.7534	4.0743	1.7676		1.7580	3.1179	3.7716	3.7942	4.3022	3.7703	5.1186	2.9940	2.2137	4.2343	3.8198
H10	2.1787	1.0911	2.4905	3.4872	2.7833	4.0743	2.7534	1.7676	1.7580		3.7716	3.1179	4.3022	3.7942	5.1186	3.7703	4.2343	3.8198	2.9940	2.2137
H11	2.1512	2.7643	3.0425	1.0956	2.7628	2.1548	4.2173	2.5795	3.1179	3.7716		2.5619	1.7535	3.0114	2.5136	4.8768	3.0689	2.5011	4.7417	4.5141
H12	2.1512	2.7643	3.0425	2.7628	1.0956	4.2173	2.1548	2.5795	3.7716	3.1179	2.5619		3.0114	1.7535	4.8768	2.5136	4.7417	4.5141	3.0689	2.5011
H13	2.1465	3.4633	2.4827	1.0942	2.6593	2.1466	4.0756	3.7631	3.7942	4.3022	1.7535	3.0114		2.3397	2.4484	4.6846	2.5310	3.0684	4.2823	4.7236
H14	2.1465	3.4633	2.4827	2.6593	1.0942	4.0756	2.1466	3.7631	4.3022	3.7942	3.0114	1.7535	2.3397		4.6846	2.4484	4.2823	4.7236	2.5310	3.0684
H15	3.5092	4.0949	3.7429	2.1676	4.6707	1.0917	6.0137	4.3255	3.7703	5.1186	2.5136	4.8768	2.4484	4.6846		6.8173	1.7650	1.7609	6.1549	6.3781
H16	3.5092	4.0949	3.7429	4.6707	2.1676	6.0137	1.0917	4.3255	5.1186	3.7703	4.8768	2.5136	4.6846	2.4484	6.8173		6.1549	6.3781	1.7650	1.7609
H17	2.8079	3.4237	2.5546	2.1703	4.1851	1.0930	5.2304	4.0799	2.9940	4.2343	3.0689	4.7417	2.5310	4.2823	1.7650	6.1549		1.7654	5.0999	5.5883
H18	2.8936	2.8310	3.1973	2.1828	4.3133	1.0913	5.4285	3.1077	2.2137	3.8198	2.5011	4.5141	3.0684	4.7236	1.7609	6.3781	1.7654		5.5883	5.5123
H19	2.8079	3.4237	2.5546	4.1851	2.1703	5.2304	1.0930	4.0799	4.2343	2.9940	4.7417	3.0689	4.2823	2.5310	6.1549	1.7650	5.0999	5.5883		1.7654
H20	2.8936	2.8310	3.1973	4.3133	2.1828	5.4285	1.0913	3.1077	3.8198	2.2137	4.5141	2.5011	4.7236	3.0684	6.3781	1.7609	5.5883	5.5123	1.7654

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	110.348	C1	C2	H9	111.537
C1	C2	H10	111.537	C1	C4	C6	114.523
C1	C4	H11	108.760	C1	C4	H13	108.474
C1	C5	C7	114.523	C1	C5	H12	108.760
C1	C5	H14	108.474	C2	C1	H3	108.043
C2	C1	C4	111.612	C2	C1	C5	111.612
H3	C1	C4	107.675	H3	C1	C5	107.675
C4	C1	C5	110.042	C4	C6	H15	110.709
C4	C6	H17	110.846	C4	C6	H18	111.952
C5	C7	H16	110.709	C5	C7	H19	110.846
C5	C7	H20	111.952	C6	C4	H11	109.467
C6	C4	H13	108.906	C7	C5	H12	109.467
C7	C5	H14	108.906	H8	C2	H9	107.963
H8	C2	H10	107.963	H9	C2	H10	107.331
H11	C4	H13	106.398	H12	C5	H14	106.398
H15	C6	H17	107.784	H15	C6	H18	107.534
H16	C7	H19	107.784	H16	C7	H20	107.534
H17	C6	H18	107.842	H19	C7	H20	107.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.078
2	C	-0.431
3	H	0.114
4	C	-0.187
5	C	-0.187
6	C	-0.391
7	C	-0.391
8	H	0.113
9	H	0.133
10	H	0.133
11	H	0.108
12	H	0.108
13	H	0.113
14	H	0.113
15	H	0.128
16	H	0.128
17	H	0.113
18	H	0.122
19	H	0.113
20	H	0.122

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

	x	y	z	Total
	-0.097	0.048	0.000	0.108
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.630	0.185	0.000
y	0.185	-42.014	0.000
z	0.000	0.000	-42.386

Traceless
	x	y	z
x	0.570	0.185	0.000
y	0.185	-0.006	0.000
z	0.000	0.000	-0.564

Polar
3z²-r²	-1.127
x²-y²	0.384
xy	0.185
xz	0.000
yz	0.000

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

	x	y	z
x	10.070	-0.304	0.000
y	-0.304	10.118	0.000
z	0.000	0.000	12.159

<r²> (average value of r²) Å²

<r²>	237.092
(<r²>)^1/2	15.398

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

using model chemistry: wB97X-D/TZVP

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/TZVP

States and conformations

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