CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-657.245683
Energy at 298.15K	-657.257736
Nuclear repulsion energy	282.452473

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	2997	35.75
2	A'	3104	2970	26.03
3	A'	3065	2932	23.35
4	A'	3053	2921	36.29
5	A'	3045	2913	30.75
6	A'	3031	2900	9.48
7	A'	1535	1469	7.29
8	A'	1526	1460	0.31
9	A'	1515	1449	2.03
10	A'	1513	1447	0.28
11	A'	1509	1444	0.22
12	A'	1440	1378	3.67
13	A'	1423	1361	0.14
14	A'	1391	1331	20.36
15	A'	1335	1277	12.87
16	A'	1266	1211	7.57
17	A'	1143	1094	2.53
18	A'	1083	1036	0.30
19	A'	1067	1021	7.66
20	A'	1032	987	1.42
21	A'	918	878	1.39
22	A'	751	719	48.57
23	A'	451	432	3.76
24	A'	344	329	0.90
25	A'	261	250	2.17
26	A'	119	114	1.31
27	A"	3166	3029	18.69
28	A"	3127	2992	58.75
29	A"	3112	2977	21.02
30	A"	3086	2953	18.89
31	A"	3063	2930	2.16
32	A"	1527	1461	7.76
33	A"	1347	1289	0.76
34	A"	1340	1282	0.45
35	A"	1303	1246	0.30
36	A"	1235	1182	0.07
37	A"	1125	1077	1.02
38	A"	982	939	0.02
39	A"	851	814	1.47
40	A"	767	734	0.15
41	A"	741	709	5.56
42	A"	254	243	0.00
43	A"	158	151	0.46
44	A"	104	100	0.26
45	A"	74	71	1.38

Unscaled Zero Point Vibrational Energy (zpe) 33706.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 32247.1 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 B3PW91/6-31G*

A	B	C
0.50170	0.02618	0.02547

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.495	0.107	0.000
Cl2	-2.454	1.637	0.000
C3	0.000	0.376	0.000
C4	0.808	-0.926	0.000
C5	2.319	-0.688	0.000
C6	3.127	-1.984	0.000
H7	4.204	-1.782	0.000
H8	-1.805	-0.450	0.888
H9	-1.805	-0.450	-0.888
H10	0.258	0.977	-0.881
H11	0.258	0.977	0.881
H12	0.536	-1.528	0.879
H13	0.536	-1.528	-0.879
H14	2.590	-0.085	0.878
H15	2.590	-0.085	-0.878
H16	2.903	-2.592	0.885
H17	2.903	-2.592	-0.885

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8055	1.5189	2.5236	3.8960	5.0731	6.0039	1.0932	1.0932	2.1459	2.1459	2.7519	2.7519	4.1826	4.1826	5.2348	5.2348
Cl2	1.8055		2.7592	4.1479	5.3091	6.6528	7.4845	2.3589	2.3589	2.9267	2.9267	4.4421	4.4421	5.4018	5.4018	6.8815	6.8815
C3	1.5189	2.7592		1.5315	2.5512	3.9174	4.7253	2.1745	2.1745	1.0972	1.0972	2.1644	2.1644	2.7733	2.7733	4.2440	4.2440
C4	2.5236	4.1479	1.5315		1.5301	2.5495	3.5028	2.8001	2.8001	2.1676	2.1676	1.1000	1.1000	2.1573	2.1573	2.8190	2.8190
C5	3.8960	5.3091	2.5512	1.5301		1.5273	2.1795	4.2253	4.2253	2.7921	2.7921	2.1582	2.1582	1.0989	1.0989	2.1789	2.1789
C6	5.0731	6.6528	3.9174	2.5495	1.5273		1.0957	5.2410	5.2410	4.2161	4.2161	2.7739	2.7739	2.1595	2.1595	1.0968	1.0968
H7	6.0039	7.4845	4.7253	3.5028	2.1795	1.0957		6.2187	6.2187	4.8948	4.8948	3.7804	3.7804	2.5009	2.5009	1.7701	1.7701
H8	1.0932	2.3589	2.1745	2.8001	4.2253	5.2410	6.2187		1.7761	3.0693	2.5084	2.5776	3.1254	4.4100	4.7506	5.1718	5.4672
H9	1.0932	2.3589	2.1745	2.8001	4.2253	5.2410	6.2187	1.7761		2.5084	3.0693	3.1254	2.5776	4.7506	4.4100	5.4672	5.1718
H10	2.1459	2.9267	1.0972	2.1676	2.7921	4.2161	4.8948	3.0693	2.5084		1.7614	3.0743	2.5205	3.1083	2.5627	4.7798	4.4417
H11	2.1459	2.9267	1.0972	2.1676	2.7921	4.2161	4.8948	2.5084	3.0693	1.7614		2.5205	3.0743	2.5627	3.1083	4.4417	4.7798
H12	2.7519	4.4421	2.1644	1.1000	2.1582	2.7739	3.7804	2.5776	3.1254	3.0743	2.5205		1.7590	2.5097	3.0640	2.5943	3.1374
H13	2.7519	4.4421	2.1644	1.1000	2.1582	2.7739	3.7804	3.1254	2.5776	2.5205	3.0743	1.7590		3.0640	2.5097	3.1374	2.5943
H14	4.1826	5.4018	2.7733	2.1573	1.0989	2.1595	2.5009	4.4100	4.7506	3.1083	2.5627	2.5097	3.0640		1.7566	2.5255	3.0801
H15	4.1826	5.4018	2.7733	2.1573	1.0989	2.1595	2.5009	4.7506	4.4100	2.5627	3.1083	3.0640	2.5097	1.7566		3.0801	2.5255
H16	5.2348	6.8815	4.2440	2.8190	2.1789	1.0968	1.7701	5.1718	5.4672	4.7798	4.4417	2.5943	3.1374	2.5255	3.0801		1.7699
H17	5.2348	6.8815	4.2440	2.8190	2.1789	1.0968	1.7701	5.4672	5.1718	4.4417	4.7798	3.1374	2.5943	3.0801	2.5255	1.7699

picture of Pentane, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	111.643	C1	C3	H10	109.160
C1	C3	H11	109.160	Cl2	C1	C3	111.908
Cl2	C1	H8	106.323	Cl2	C1	H9	106.323
C3	C1	H8	111.668	C3	C1	H9	111.668
C3	C4	C5	112.877	C3	C4	H12	109.584
C3	C4	H13	109.584	C4	C3	H10	109.991
C4	C3	H11	109.991	C4	C5	C6	113.001
C4	C5	H14	109.190	C4	C5	H15	109.190
C5	C4	H12	109.198	C5	C4	H13	109.198
C5	C6	H7	111.322	C5	C6	H16	111.210
C5	C6	H17	111.210	C6	C5	H14	109.553
C6	C5	H15	109.553	H7	C6	H16	107.670
H7	C6	H17	107.670	H8	C1	H9	108.650
H10	C3	H11	106.766	H12	C4	H13	106.178
H14	C5	H15	106.121	H16	C6	H17	107.575

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.427	-0.257
2	Cl	-0.084	-0.179
3	C	-0.306	0.111
4	C	-0.310	-0.044
5	C	-0.305	0.162
6	C	-0.510	-0.316
7	H	0.171	0.083
8	H	0.214	0.144
9	H	0.214	0.144
10	H	0.182	0.011
11	H	0.182	0.011
12	H	0.160	0.012
13	H	0.160	0.012
14	H	0.163	-0.022
15	H	0.163	-0.022
16	H	0.167	0.075
17	H	0.167	0.075

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

	x	y	z	Total
	1.624	-1.846	0.000	2.459
CHELPG
AIM
ESP	1.619	-1.912	0.000	2.505

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.094	4.297	0.000
y	4.297	-48.681	0.000
z	0.000	0.000	-45.200

Traceless
	x	y	z
x	-3.154	4.297	0.000
y	4.297	-1.033	0.000
z	0.000	0.000	4.187

Polar
3z²-r²	8.375
x²-y²	-1.414
xy	4.297
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	405.231
(<r²>)^1/2	20.130

All results from a given calculation for C₅H₁₁Cl (Pentane, 1-chloro-)

using model chemistry: B3PW91/6-31G*

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 C5H11Cl (Pentane, 1-chloro-)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₁₁Cl (Pentane, 1-chloro-)