CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-197.729630
Energy at 298.15K	-197.742521
HF Energy	-197.729630
Nuclear repulsion energy	184.726057

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	2984	51.74
2	A₁	3049	2905	0.07
3	A₁	3048	2904	123.88
4	A₁	3031	2887	11.10
5	A₁	1513	1441	11.42
6	A₁	1499	1428	0.56
7	A₁	1493	1423	0.03
8	A₁	1430	1362	5.09
9	A₁	1382	1316	0.03
10	A₁	1174	1119	1.06
11	A₁	1067	1017	0.81
12	A₁	886	844	1.18
13	A₁	407	388	0.00
14	A₁	187	178	0.00
15	A₂	3126	2978	0.00
16	A₂	3082	2936	0.00
17	A₂	1513	1441	0.00
18	A₂	1346	1282	0.00
19	A₂	1277	1216	0.00
20	A₂	1009	961	0.00
21	A₂	770	733	0.00
22	A₂	254	242	0.00
23	A₂	87	82	0.00
24	B₁	3127	2979	129.26
25	B₁	3096	2949	49.45
26	B₁	3063	2918	0.93
27	B₁	1511	1440	19.45
28	B₁	1340	1277	0.89
29	B₁	1211	1154	0.08
30	B₁	880	838	1.35
31	B₁	729	695	3.62
32	B₁	236	225	0.01
33	B₁	130	124	0.01
34	B₂	3132	2983	32.48
35	B₂	3048	2904	50.58
36	B₂	3043	2899	1.36
37	B₂	1506	1435	2.60
38	B₂	1493	1422	1.47
39	B₂	1431	1364	3.38
40	B₂	1422	1355	2.53
41	B₂	1303	1242	0.91
42	B₂	1097	1045	0.97
43	B₂	1053	1003	1.82
44	B₂	941	896	3.04
45	B₂	408	389	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35481.3 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 33799.5 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 wB97X-D/cc-pVDZ

A	B	C
0.56751	0.06472	0.06140

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.315
C2	0.000	1.278	-0.525
C3	0.000	-1.278	-0.525
C4	0.000	2.549	0.326
C5	0.000	-2.549	0.326
H6	0.879	0.000	0.974
H7	-0.879	0.000	0.974
H8	0.879	1.278	-1.183
H9	-0.879	1.278	-1.183
H10	-0.879	-1.278	-1.183
H11	0.879	-1.278	-1.183
H12	0.000	3.448	-0.298
H13	0.000	-3.448	-0.298
H14	-0.884	2.588	0.971
H15	0.884	2.588	0.971
H16	0.884	-2.588	0.971
H17	-0.884	-2.588	0.971

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5294	1.5294	2.5486	2.5486	1.0991	1.0991	2.1560	2.1560	2.1560	2.1560	3.5019	3.5019	2.8125	2.8125	2.8125	2.8125
C2	1.5294		2.5565	1.5291	3.9203	2.1576	2.1576	1.0977	1.0977	2.7817	2.7817	2.1815	4.7316	2.1764	2.1764	4.2389	4.2389
C3	1.5294	2.5565		3.9203	1.5291	2.1576	2.1576	2.7817	2.7817	1.0977	1.0977	4.7316	2.1815	4.2389	4.2389	2.1764	2.1764
C4	2.5486	1.5291	3.9203		5.0971	2.7728	2.7728	2.1598	2.1598	4.2059	4.2059	1.0946	6.0288	1.0956	1.0956	5.2517	5.2517
C5	2.5486	3.9203	1.5291	5.0971		2.7728	2.7728	4.2059	4.2059	2.1598	2.1598	6.0288	1.0946	5.2517	5.2517	1.0956	1.0956
H6	1.0991	2.1576	2.1576	2.7728	2.7728		1.7581	2.5076	3.0622	3.0622	2.5076	3.7788	3.7788	3.1315	2.5877	2.5877	3.1315
H7	1.0991	2.1576	2.1576	2.7728	2.7728	1.7581		3.0622	2.5076	2.5076	3.0622	3.7788	3.7788	2.5877	3.1315	3.1315	2.5877
H8	2.1560	1.0977	2.7817	2.1598	4.2059	2.5076	3.0622		1.7571	3.1011	2.5553	2.5030	4.8874	3.0769	2.5218	4.4254	4.7637
H9	2.1560	1.0977	2.7817	2.1598	4.2059	3.0622	2.5076	1.7571		2.5553	3.1011	2.5030	4.8874	2.5218	3.0769	4.7637	4.4254
H10	2.1560	2.7817	1.0977	4.2059	2.1598	3.0622	2.5076	3.1011	2.5553		1.7571	4.8874	2.5030	4.4254	4.7637	3.0769	2.5218
H11	2.1560	2.7817	1.0977	4.2059	2.1598	2.5076	3.0622	2.5553	3.1011	1.7571		4.8874	2.5030	4.7637	4.4254	2.5218	3.0769
H12	3.5019	2.1815	4.7316	1.0946	6.0288	3.7788	3.7788	2.5030	2.5030	4.8874	4.8874		6.8957	1.7702	1.7702	6.2308	6.2308
H13	3.5019	4.7316	2.1815	6.0288	1.0946	3.7788	3.7788	4.8874	4.8874	2.5030	2.5030	6.8957		6.2308	6.2308	1.7702	1.7702
H14	2.8125	2.1764	4.2389	1.0956	5.2517	3.1315	2.5877	3.0769	2.5218	4.4254	4.7637	1.7702	6.2308		1.7688	5.4694	5.1755
H15	2.8125	2.1764	4.2389	1.0956	5.2517	2.5877	3.1315	2.5218	3.0769	4.7637	4.4254	1.7702	6.2308	1.7688		5.1755	5.4694
H16	2.8125	4.2389	2.1764	5.2517	1.0956	2.5877	3.1315	4.4254	4.7637	3.0769	2.5218	6.2308	1.7702	5.4694	5.1755		1.7688
H17	2.8125	4.2389	2.1764	5.2517	1.0956	3.1315	2.5877	4.7637	4.4254	2.5218	3.0769	6.2308	1.7702	5.1755	5.4694	1.7688

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.874	C1	C2	H8	109.195
C1	C2	H9	109.195	C1	C3	C5	112.874
C1	C3	H10	109.195	C1	C3	H11	109.195
C2	C1	C3	113.390	C2	C1	H6	109.244
C2	C1	H7	109.244	C2	C4	H12	111.423
C2	C4	H14	110.955	C2	C4	H15	110.955
C3	C1	H6	109.244	C3	C1	H7	109.244
C3	C5	H13	111.423	C3	C5	H16	110.955
C3	C5	H17	110.955	C4	C2	H8	109.522
C4	C2	H9	109.522	C5	C3	H10	109.522
C5	C3	H11	109.522	H6	C1	H7	106.224
H8	C2	H9	106.320	H10	C3	H11	106.320
H12	C4	H14	107.849	H12	C4	H15	107.849
H13	C5	H16	107.849	H13	C5	H17	107.849
H14	C4	H15	107.650	H16	C5	H17	107.650

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.319
2	C	-0.141
3	C	-0.141
4	C	-0.598
5	C	-0.598
6	H	0.143
7	H	0.143
8	H	0.147
9	H	0.147
10	H	0.147
11	H	0.147
12	H	0.156
13	H	0.156
14	H	0.153
15	H	0.153
16	H	0.153
17	H	0.153

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	-0.079	0.079
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.536	0.000	0.000
y	0.000	-35.925	0.000
z	0.000	0.000	-35.609

Traceless
	x	y	z
x	1.231	0.000	0.000
y	0.000	-0.853	0.000
z	0.000	0.000	-0.378

Polar
3z²-r²	-0.756
x²-y²	1.389
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	8.005	0.000	0.000
y	0.000	10.234	0.000
z	0.000	0.000	8.538

<r²> (average value of r²) Å²

<r²>	201.116
(<r²>)^1/2	14.182

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: wB97X-D/cc-pVDZ

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 C5H12 (Pentane)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)