CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-49.757074
Energy at 298.15K	-49.768983
Nuclear repulsion energy	132.332958

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	2989	65.65
2	A'	3059	2981	31.85
3	A'	3008	2931	32.51
4	A'	2979	2903	20.80
5	A'	2976	2900	89.37
6	A'	2965	2889	10.66
7	A'	1537	1498	12.30
8	A'	1526	1487	0.64
9	A'	1516	1477	1.04
10	A'	1513	1475	0.98
11	A'	1496	1458	1.36
12	A'	1430	1394	4.87
13	A'	1392	1356	0.04
14	A'	1373	1338	17.73
15	A'	1320	1286	16.54
16	A'	1263	1231	12.37
17	A'	1129	1100	3.92
18	A'	1067	1040	0.27
19	A'	1054	1027	11.98
20	A'	1004	979	0.39
21	A'	899	876	1.50
22	A'	673	656	57.14
23	A'	436	425	6.02
24	A'	332	323	1.44
25	A'	246	240	3.44
26	A'	112	109	1.89
27	A"	3144	3064	30.38
28	A"	3067	2989	142.07
29	A"	3060	2982	1.36
30	A"	3025	2947	20.67
31	A"	3000	2923	1.93
32	A"	1522	1483	8.91
33	A"	1329	1295	0.47
34	A"	1326	1292	0.71
35	A"	1287	1254	0.31
36	A"	1226	1195	0.19
37	A"	1095	1067	1.08
38	A"	975	950	0.02
39	A"	850	828	1.09
40	A"	771	751	0.18
41	A"	743	724	5.45
42	A"	233	227	0.00
43	A"	136	133	0.59
44	A"	93	91	0.36
45	A"	60	58	1.71

Unscaled Zero Point Vibrational Energy (zpe) 33155.7 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 32310.2 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/CEP-121G

A	B	C
0.48280	0.02508	0.02439

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.426	1.319	0.000
Cl2	-1.399	3.228	0.000
C3	0.000	0.751	0.000
C4	-0.009	-0.806	0.000
C5	1.422	-1.411	0.000
C6	1.419	-2.962	0.000
H7	2.442	-3.361	0.000
H8	-1.990	1.053	0.897
H9	-1.990	1.053	-0.897
H10	0.539	1.120	-0.883
H11	0.539	1.120	0.883
H12	-0.557	-1.173	0.883
H13	-0.557	-1.173	-0.883
H14	1.970	-1.044	0.882
H15	1.970	-1.044	-0.882
H16	0.904	-3.356	0.888
H17	0.904	-3.356	-0.888

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.9092	1.5354	2.5543	3.9456	5.1401	6.0717	1.0929	1.0929	2.1634	2.1634	2.7836	2.7836	4.2306	4.2306	5.2991	5.2991
Cl2	1.9092		2.8450	4.2668	5.4297	6.8010	7.6267	2.4265	2.4265	2.9961	2.9961	4.5675	4.5675	5.5118	5.5118	7.0320	7.0320
C3	1.5354	2.8450		1.5568	2.5878	3.9744	4.7821	2.2039	2.2039	1.0986	1.0986	2.1893	2.1893	2.8072	2.8072	4.2983	4.2983
C4	2.5543	4.2668	1.5568		1.5537	2.5858	3.5405	2.8608	2.8608	2.1889	2.1889	1.1024	1.1024	2.1798	2.1798	2.8509	2.8509
C5	3.9456	5.4297	2.5878	1.5537		1.5503	2.2002	4.3033	4.3033	2.8232	2.8232	2.1800	2.1800	1.1015	1.1015	2.1999	2.1999
C6	5.1401	6.8010	3.9744	2.5858	1.5503		1.0984	5.3424	5.3424	4.2683	4.2683	2.8075	2.8075	2.1815	2.1815	1.0995	1.0995
H7	6.0717	7.6267	4.7821	3.5405	2.2002	1.0984		6.3188	6.3188	4.9482	4.9482	3.8157	3.8157	2.5234	2.5234	1.7758	1.7758
H8	1.0929	2.4265	2.2039	2.8608	4.3033	5.3424	6.3188		1.7950	3.0936	2.5296	2.6475	3.1907	4.4811	4.8214	5.2742	5.5682
H9	1.0929	2.4265	2.2039	2.8608	4.3033	5.3424	6.3188	1.7950		2.5296	3.0936	3.1907	2.6475	4.8214	4.4811	5.5682	5.2742
H10	2.1634	2.9961	1.0986	2.1889	2.8232	4.2683	4.9482	3.0936	2.5296		1.7669	3.0956	2.5418	3.1386	2.5950	4.8284	4.4918
H11	2.1634	2.9961	1.0986	2.1889	2.8232	4.2683	4.9482	2.5296	3.0936	1.7669		2.5418	3.0956	2.5950	3.1386	4.4918	4.8284
H12	2.7836	4.5675	2.1893	1.1024	2.1800	2.8075	3.8157	2.6475	3.1907	3.0956	2.5418		1.7667	2.5303	3.0852	2.6270	3.1683
H13	2.7836	4.5675	2.1893	1.1024	2.1800	2.8075	3.8157	3.1907	2.6475	2.5418	3.0956	1.7667		3.0852	2.5303	3.1683	2.6270
H14	4.2306	5.5118	2.8072	2.1798	1.1015	2.1815	2.5234	4.4811	4.8214	3.1386	2.5950	2.5303	3.0852		1.7637	2.5463	3.1009
H15	4.2306	5.5118	2.8072	2.1798	1.1015	2.1815	2.5234	4.8214	4.4811	2.5950	3.1386	3.0852	2.5303	1.7637		3.1009	2.5463
H16	5.2991	7.0320	4.2983	2.8509	2.1999	1.0995	1.7758	5.2742	5.5682	4.8284	4.4918	2.6270	3.1683	2.5463	3.1009		1.7757
H17	5.2991	7.0320	4.2983	2.8509	2.1999	1.0995	1.7758	5.5682	5.2742	4.4918	4.8284	3.1683	2.6270	3.1009	2.5463	1.7757

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	111.389	C1	C3	H10	109.319
C1	C3	H11	109.319	Cl2	C1	C3	110.903
Cl2	C1	H8	104.552	Cl2	C1	H9	104.552
C3	C1	H8	112.892	C3	C1	H9	112.892
C3	C4	C5	112.598	C3	C4	H12	109.640
C3	C4	H13	109.640	C4	C3	H10	109.830
C4	C3	H11	109.830	C4	C5	C6	112.821
C4	C5	H14	109.177	C4	C5	H15	109.177
C5	C4	H12	109.134	C5	C4	H13	109.134
C5	C6	H7	111.190	C5	C6	H16	111.097
C5	C6	H17	111.097	C6	C5	H14	109.541
C6	C5	H15	109.541	H7	C6	H16	107.795
H7	C6	H17	107.795	H8	C1	H9	110.408
H10	C3	H11	107.051	H12	C4	H13	106.506
H14	C5	H15	106.377	H16	C6	H17	107.704

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.510
2	Cl	-0.042
3	C	-0.156
4	C	-0.243
5	C	-0.196
6	C	-0.474
7	H	0.151
8	H	0.195
9	H	0.195
10	H	0.148
11	H	0.148
12	H	0.122
13	H	0.122
14	H	0.129
15	H	0.129
16	H	0.142
17	H	0.142

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

	x	y	z	Total
	0.422	-2.936	0.000	2.966
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.309	3.637	0.000
y	3.637	-57.947	0.000
z	0.000	0.000	-45.471

Traceless
	x	y	z
x	5.400	3.637	0.000
y	3.637	-12.057	0.000
z	0.000	0.000	6.657

Polar
3z²-r²	13.313
x²-y²	11.638
xy	3.637
xz	0.000
yz	0.000

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

	x	y	z
x	9.523	-1.482	0.000
y	-1.482	13.524	0.000
z	0.000	0.000	8.392

<r²> (average value of r²) Å²

<r²>	272.795
(<r²>)^1/2	16.517

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

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

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