CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-197.725058
Energy at 298.15K	-197.737957
Nuclear repulsion energy	183.753052

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3113	2994	59.46
2	A₁	3036	2921	26.95
3	A₁	3026	2911	95.42
4	A₁	3008	2894	5.08
5	A₁	1561	1502	7.41
6	A₁	1543	1485	0.74
7	A₁	1535	1476	0.02
8	A₁	1459	1403	3.40
9	A₁	1404	1351	0.32
10	A₁	1185	1140	1.66
11	A₁	1060	1019	0.40
12	A₁	889	855	1.46
13	A₁	403	388	0.01
14	A₁	181	174	0.05
15	A₂	3108	2990	0.00
16	A₂	3050	2934	0.00
17	A₂	1545	1486	0.00
18	A₂	1355	1303	0.00
19	A₂	1298	1249	0.00
20	A₂	1026	987	0.00
21	A₂	794	764	0.00
22	A₂	244	234	0.00
23	A₂	112	108	0.00
24	B₁	3110	2992	146.82
25	B₁	3071	2954	51.22
26	B₁	3033	2917	0.05
27	B₁	1544	1485	15.17
28	B₁	1352	1301	0.45
29	B₁	1243	1196	0.24
30	B₁	899	865	2.11
31	B₁	757	728	5.55
32	B₁	237	228	0.00
33	B₁	115	110	0.00
34	B₂	3112	2994	36.85
35	B₂	3035	2920	48.65
36	B₂	3018	2903	0.38
37	B₂	1551	1493	1.90
38	B₂	1537	1479	1.69
39	B₂	1460	1405	2.37
40	B₂	1416	1362	2.34
41	B₂	1337	1286	1.64
42	B₂	1098	1056	3.09
43	B₂	1059	1019	2.89
44	B₂	941	905	2.53
45	B₂	404	389	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35630.0 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 34276.0 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 B3LYP/6-31G

A	B	C
0.56493	0.06380	0.06056

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.318
C2	0.000	1.288	-0.526
C3	0.000	-1.288	-0.526
C4	0.000	2.568	0.326
C5	0.000	-2.568	0.326
H6	0.880	0.000	0.979
H7	-0.880	0.000	0.979
H8	0.880	1.286	-1.187
H9	-0.880	1.286	-1.187
H10	-0.880	-1.286	-1.187
H11	0.880	-1.286	-1.187
H12	0.000	3.467	-0.302
H13	0.000	-3.467	-0.302
H14	-0.886	2.610	0.972
H15	0.886	2.610	0.972
H16	0.886	-2.610	0.972
H17	-0.886	-2.610	0.972

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5397	1.5397	2.5676	2.5676	1.1012	1.1012	2.1660	2.1660	2.1660	2.1660	3.5217	3.5217	2.8330	2.8330	2.8330	2.8330
C2	1.5397		2.5756	1.5372	3.9483	2.1679	2.1679	1.1001	1.1001	2.7991	2.7991	2.1904	4.7598	2.1858	2.1858	4.2690	4.2690
C3	1.5397	2.5756		3.9483	1.5372	2.1679	2.1679	2.7991	2.7991	1.1001	1.1001	4.7598	2.1904	4.2690	4.2690	2.1858	2.1858
C4	2.5676	1.5372	3.9483		5.1352	2.7920	2.7920	2.1686	2.1686	4.2322	4.2322	1.0963	6.0668	1.0974	1.0974	5.2927	5.2927
C5	2.5676	3.9483	1.5372	5.1352		2.7920	2.7920	4.2322	4.2322	2.1686	2.1686	6.0668	1.0963	5.2927	5.2927	1.0974	1.0974
H6	1.1012	2.1679	2.1679	2.7920	2.7920		1.7607	2.5192	3.0731	3.0731	2.5192	3.7993	3.7993	3.1515	2.6103	2.6103	3.1515
H7	1.1012	2.1679	2.1679	2.7920	2.7920	1.7607		3.0731	2.5192	2.5192	3.0731	3.7993	3.7993	2.6103	3.1515	3.1515	2.6103
H8	2.1660	1.1001	2.7991	2.1686	4.2322	2.5192	3.0731		1.7593	3.1162	2.5721	2.5124	4.9138	3.0871	2.5327	4.4545	4.7915
H9	2.1660	1.1001	2.7991	2.1686	4.2322	3.0731	2.5192	1.7593		2.5721	3.1162	2.5124	4.9138	2.5327	3.0871	4.7915	4.4545
H10	2.1660	2.7991	1.1001	4.2322	2.1686	3.0731	2.5192	3.1162	2.5721		1.7593	4.9138	2.5124	4.4545	4.7915	3.0871	2.5327
H11	2.1660	2.7991	1.1001	4.2322	2.1686	2.5192	3.0731	2.5721	3.1162	1.7593		4.9138	2.5124	4.7915	4.4545	2.5327	3.0871
H12	3.5217	2.1904	4.7598	1.0963	6.0668	3.7993	3.7993	2.5124	2.5124	4.9138	4.9138		6.9334	1.7721	1.7721	6.2719	6.2719
H13	3.5217	4.7598	2.1904	6.0668	1.0963	3.7993	3.7993	4.9138	4.9138	2.5124	2.5124	6.9334		6.2719	6.2719	1.7721	1.7721
H14	2.8330	2.1858	4.2690	1.0974	5.2927	3.1515	2.6103	3.0871	2.5327	4.4545	4.7915	1.7721	6.2719		1.7711	5.5128	5.2206
H15	2.8330	2.1858	4.2690	1.0974	5.2927	2.6103	3.1515	2.5327	3.0871	4.7915	4.4545	1.7721	6.2719	1.7711		5.2206	5.5128
H16	2.8330	4.2690	2.1858	5.2927	1.0974	2.6103	3.1515	4.4545	4.7915	3.0871	2.5327	6.2719	1.7721	5.5128	5.2206		1.7711
H17	2.8330	4.2690	2.1858	5.2927	1.0974	3.1515	2.6103	4.7915	4.4545	2.5327	3.0871	6.2719	1.7721	5.2206	5.5128	1.7711

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.123	C1	C2	H8	109.138
C1	C2	H9	109.138	C1	C3	C5	113.123
C1	C3	H10	109.138	C1	C3	H11	109.138
C2	C1	C3	113.521	C2	C1	H6	109.225
C2	C1	H7	109.225	C2	C4	H12	111.462
C2	C4	H14	111.028	C2	C4	H15	111.028
C3	C1	H6	109.225	C3	C1	H7	109.225
C3	C5	H13	111.462	C3	C5	H16	111.028
C3	C5	H17	111.028	C4	C2	H8	109.512
C4	C2	H9	109.512	C5	C3	H10	109.512
C5	C3	H11	109.512	H6	C1	H7	106.157
H8	C2	H9	106.180	H10	C3	H11	106.180
H12	C4	H14	107.774	H12	C4	H15	107.774
H13	C5	H16	107.774	H13	C5	H17	107.774
H14	C4	H15	107.604	H16	C5	H17	107.604

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.223
2	C	-0.237
3	C	-0.237
4	C	-0.405
5	C	-0.405
6	H	0.118
7	H	0.118
8	H	0.122
9	H	0.122
10	H	0.122
11	H	0.122
12	H	0.129
13	H	0.129
14	H	0.131
15	H	0.131
16	H	0.131
17	H	0.131

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	-0.042	0.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.523	0.000	0.000
y	0.000	-35.441	0.000
z	0.000	0.000	-35.163

Traceless
	x	y	z
x	0.779	0.000	0.000
y	0.000	-0.598	0.000
z	0.000	0.000	-0.181

Polar
3z²-r²	-0.361
x²-y²	0.918
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	7.367	0.000	0.000
y	0.000	9.275	0.000
z	0.000	0.000	7.508

<r²> (average value of r²) Å²

<r²>	203.300
(<r²>)^1/2	14.258

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B3LYP/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 C5H12 (Pentane)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)