CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-195.713575
Energy at 298.15K	-195.726582
HF Energy	-195.250266
Nuclear repulsion energy	183.321169

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3009	39.24
2	A₁	3081	2941	68.70
3	A₁	3079	2939	0.25
4	A₁	3062	2922	4.02
5	A₁	1609	1536	6.78
6	A₁	1597	1524	0.43
7	A₁	1583	1511	0.00
8	A₁	1492	1424	4.33
9	A₁	1425	1360	0.60
10	A₁	1200	1145	1.62
11	A₁	1029	982	0.33
12	A₁	889	848	1.18
13	A₁	404	385	0.00
14	A₁	183	175	0.06
15	A₂	3154	3010	0.00
16	A₂	3113	2971	0.00
17	A₂	1604	1531	0.00
18	A₂	1397	1334	0.00
19	A₂	1339	1278	0.00
20	A₂	1060	1012	0.00
21	A₂	802	766	0.00
22	A₂	260	248	0.00
23	A₂	117	112	0.00
24	B₁	3156	3013	103.33
25	B₁	3128	2986	20.98
26	B₁	3095	2954	0.31
27	B₁	1603	1530	13.29
28	B₁	1394	1331	0.60
29	B₁	1275	1217	0.21
30	B₁	920	878	1.83
31	B₁	755	721	5.55
32	B₁	255	243	0.00
33	B₁	115	110	0.00
34	B₂	3152	3009	23.88
35	B₂	3079	2939	31.12
36	B₂	3075	2935	0.01
37	B₂	1606	1532	2.14
38	B₂	1587	1515	0.38
39	B₂	1493	1425	2.41
40	B₂	1434	1368	1.19
41	B₂	1360	1298	0.39
42	B₂	1097	1047	7.75
43	B₂	1050	1002	1.32
44	B₂	922	880	1.62
45	B₂	410	391	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36295.0 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 34643.6 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 MP2/3-21G

A	B	C
0.55505	0.06369	0.06037

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

Geometric Data calculated at MP2/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.319
C2	0.000	1.290	-0.538
C3	0.000	-1.290	-0.538
C4	0.000	2.572	0.335
C5	0.000	-2.572	0.335
H6	0.885	0.000	0.971
H7	-0.885	0.000	0.971
H8	0.885	1.287	-1.188
H9	-0.885	1.287	-1.188
H10	-0.885	-1.287	-1.188
H11	0.885	-1.287	-1.188
H12	0.000	3.473	-0.287
H13	0.000	-3.473	-0.287
H14	-0.888	2.593	0.976
H15	0.888	2.593	0.976
H16	0.888	-2.593	0.976
H17	-0.888	-2.593	0.976

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5492	1.5492	2.5716	2.5716	1.0991	1.0991	2.1706	2.1706	2.1706	2.1706	3.5259	3.5259	2.8188	2.8188	2.8188	2.8188
C2	1.5492		2.5808	1.5503	3.9594	2.1736	2.1736	1.0978	1.0978	2.8015	2.8015	2.1972	4.7703	2.1862	2.1862	4.2620	4.2620
C3	1.5492	2.5808		3.9594	1.5503	2.1736	2.1736	2.8015	2.8015	1.0978	1.0978	4.7703	2.1972	4.2620	4.2620	2.1862	2.1862
C4	2.5716	1.5503	3.9594		5.1432	2.7930	2.7930	2.1800	2.1800	4.2416	4.2416	1.0956	6.0769	1.0958	1.0958	5.2798	5.2798
C5	2.5716	3.9594	1.5503	5.1432		2.7930	2.7930	4.2416	4.2416	2.1800	2.1800	6.0769	1.0956	5.2798	5.2798	1.0958	1.0958
H6	1.0991	2.1736	2.1736	2.7930	2.7930		1.7707	2.5133	3.0739	3.0739	2.5133	3.7987	3.7987	3.1417	2.5933	2.5933	3.1417
H7	1.0991	2.1736	2.1736	2.7930	2.7930	1.7707		3.0739	2.5133	2.5133	3.0739	3.7987	3.7987	2.5933	3.1417	3.1417	2.5933
H8	2.1706	1.0978	2.8015	2.1800	4.2416	2.5133	3.0739		1.7690	3.1233	2.5741	2.5246	4.9249	3.0878	2.5282	4.4432	4.7838
H9	2.1706	1.0978	2.8015	2.1800	4.2416	3.0739	2.5133	1.7690		2.5741	3.1233	2.5246	4.9249	2.5282	3.0878	4.7838	4.4432
H10	2.1706	2.8015	1.0978	4.2416	2.1800	3.0739	2.5133	3.1233	2.5741		1.7690	4.9249	2.5246	4.4432	4.7838	3.0878	2.5282
H11	2.1706	2.8015	1.0978	4.2416	2.1800	2.5133	3.0739	2.5741	3.1233	1.7690		4.9249	2.5246	4.7838	4.4432	2.5282	3.0878
H12	3.5259	2.1972	4.7703	1.0956	6.0769	3.7987	3.7987	2.5246	2.5246	4.9249	4.9249		6.9466	1.7778	1.7778	6.2601	6.2601
H13	3.5259	4.7703	2.1972	6.0769	1.0956	3.7987	3.7987	4.9249	4.9249	2.5246	2.5246	6.9466		6.2601	6.2601	1.7778	1.7778
H14	2.8188	2.1862	4.2620	1.0958	5.2798	3.1417	2.5933	3.0878	2.5282	4.4432	4.7838	1.7778	6.2601		1.7764	5.4823	5.1865
H15	2.8188	2.1862	4.2620	1.0958	5.2798	2.5933	3.1417	2.5282	3.0878	4.7838	4.4432	1.7778	6.2601	1.7764		5.1865	5.4823
H16	2.8188	4.2620	2.1862	5.2798	1.0958	2.5933	3.1417	4.4432	4.7838	3.0878	2.5282	6.2601	1.7778	5.4823	5.1865		1.7764
H17	2.8188	4.2620	2.1862	5.2798	1.0958	3.1417	2.5933	4.7838	4.4432	2.5282	3.0878	6.2601	1.7778	5.1865	5.4823	1.7764

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.136	C1	C2	H8	108.978
C1	C2	H9	108.978	C1	C3	C5	112.136
C1	C3	H10	108.978	C1	C3	H11	108.978
C2	C1	C3	112.806	C2	C1	H6	109.141
C2	C1	H7	109.141	C2	C4	H12	111.122
C2	C4	H14	110.238	C2	C4	H15	110.238
C3	C1	H6	109.141	C3	C1	H7	109.141
C3	C5	H13	111.122	C3	C5	H16	110.238
C3	C5	H17	110.238	C4	C2	H8	109.636
C4	C2	H9	109.636	C5	C3	H10	109.636
C5	C3	H11	109.636	H6	C1	H7	107.323
H8	C2	H9	107.355	H10	C3	H11	107.355
H12	C4	H14	108.434	H12	C4	H15	108.434
H13	C5	H16	108.434	H13	C5	H17	108.434
H14	C4	H15	108.297	H16	C5	H17	108.297

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.346	-0.053
2	C	-0.372	0.088
3	C	-0.372	0.088
4	C	-0.528	-0.287
5	C	-0.528	-0.287
6	H	0.177	0.024
7	H	0.177	0.022
8	H	0.180	-0.006
9	H	0.180	-0.007
10	H	0.180	-0.007
11	H	0.180	-0.006
12	H	0.179	0.077
13	H	0.179	0.077
14	H	0.178	0.070
15	H	0.178	0.070
16	H	0.178	0.070
17	H	0.178	0.070

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	-0.024	0.024
CHELPG
AIM
ESP	0.008	0.000	0.002	0.008

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.383	0.000	0.000
y	0.000	-36.439	0.000
z	0.000	0.000	-36.131

Traceless
	x	y	z
x	0.902	0.000	0.000
y	0.000	-0.682	0.000
z	0.000	0.000	-0.219

Polar
3z²-r²	-0.439
x²-y²	1.056
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	6.930	0.000	0.000
y	0.000	8.646	0.000
z	0.000	0.000	6.995

<r²> (average value of r²) Å²

<r²>	204.140
(<r²>)^1/2	14.288

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: MP2/3-21G

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 C5H12 (Pentane)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)