CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-655.231320
Energy at 298.15K	-655.243283
Nuclear repulsion energy	285.718567

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3049	3016	18.88
2	A'	2992	2959	20.65
3	A'	2962	2930	31.23
4	A'	2959	2927	16.24
5	A'	2949	2916	20.89
6	A'	2927	2896	9.10
7	A'	1436	1420	16.43
8	A'	1425	1409	0.93
9	A'	1413	1398	2.39
10	A'	1408	1393	0.16
11	A'	1406	1390	0.37
12	A'	1351	1336	0.13
13	A'	1349	1334	10.39
14	A'	1311	1297	9.97
15	A'	1249	1235	14.33
16	A'	1191	1178	2.50
17	A'	1120	1107	1.44
18	A'	1084	1072	0.75
19	A'	1069	1057	8.30
20	A'	1035	1024	2.94
21	A'	896	886	1.81
22	A'	755	747	38.05
23	A'	443	438	2.48
24	A'	339	335	0.54
25	A'	258	255	1.68
26	A'	114	113	1.14
27	A"	3049	3016	8.41
28	A"	3034	3001	27.98
29	A"	3003	2970	19.45
30	A"	2987	2954	10.86
31	A"	2958	2925	2.90
32	A"	1423	1408	11.13
33	A"	1271	1257	0.75
34	A"	1261	1247	0.29
35	A"	1230	1217	0.26
36	A"	1171	1158	0.04
37	A"	1056	1044	1.10
38	A"	931	920	0.07
39	A"	809	800	1.62
40	A"	736	728	0.30
41	A"	716	708	7.02
42	A"	251	248	0.00
43	A"	158	156	0.31
44	A"	104	103	0.26
45	A"	73	72	1.23

Unscaled Zero Point Vibrational Energy (zpe) 32353.1 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 32000.4 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 LSDA/cc-pVTZ

A	B	C
0.50635	0.02700	0.02626

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.471	0.104	0.000
Cl2	-2.415	1.614	0.000
C3	0.000	0.371	0.000
C4	0.797	-0.909	0.000
C5	2.285	-0.676	0.000
C6	3.073	-1.958	0.000
H7	4.157	-1.779	0.000
H8	-1.779	-0.460	0.891
H9	-1.779	-0.460	-0.891
H10	0.261	0.980	-0.883
H11	0.261	0.980	0.883
H12	0.524	-1.518	0.881
H13	0.524	-1.518	-0.881
H14	2.554	-0.065	0.880
H15	2.554	-0.065	-0.880
H16	2.836	-2.567	0.886
H17	2.836	-2.567	-0.886

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7811	1.4949	2.4837	3.8364	4.9901	5.9347	1.0992	1.0992	2.1317	2.1317	2.7183	2.7183	4.1233	4.1233	5.1452	5.1452
Cl2	1.7811		2.7163	4.0845	5.2287	6.5486	7.3967	2.3460	2.3460	2.8885	2.8885	4.3852	4.3852	5.3185	5.3185	6.7711	6.7711
C3	1.4949	2.7163		1.5076	2.5138	3.8562	4.6804	2.1566	2.1566	1.1032	1.1032	2.1498	2.1498	2.7362	2.7362	4.1790	4.1790
C4	2.4837	4.0845	1.5076		1.5066	2.5065	3.4711	2.7625	2.7625	2.1520	2.1520	1.1059	1.1059	2.1383	2.1383	2.7740	2.7740
C5	3.8364	5.2287	2.5138	1.5066		1.5053	2.1728	4.1666	4.1666	2.7599	2.7599	2.1424	2.1424	1.1039	1.1039	2.1604	2.1604
C6	4.9901	6.5486	3.8562	2.5065	1.5053		1.0987	5.1557	5.1557	4.1615	4.1615	2.7327	2.7327	2.1512	2.1512	1.1010	1.1010
H7	5.9347	7.3967	4.6804	3.4711	2.1728	1.0987		6.1458	6.1458	4.8549	4.8549	3.7475	3.7475	2.5064	2.5064	1.7751	1.7751
H8	1.0992	2.3460	2.1566	2.7625	4.1666	5.1557	6.1458		1.7827	3.0629	2.4970	2.5345	3.0928	4.3510	4.6976	5.0734	5.3758
H9	1.0992	2.3460	2.1566	2.7625	4.1666	5.1557	6.1458	1.7827		2.4970	3.0629	3.0928	2.5345	4.6976	4.3510	5.3758	5.0734
H10	2.1317	2.8885	1.1032	2.1520	2.7599	4.1615	4.8549	3.0629	2.4970		1.7651	3.0692	2.5118	3.0748	2.5198	4.7265	4.3831
H11	2.1317	2.8885	1.1032	2.1520	2.7599	4.1615	4.8549	2.4970	3.0629	1.7651		2.5118	3.0692	2.5198	3.0748	4.3831	4.7265
H12	2.7183	4.3852	2.1498	1.1059	2.1424	2.7327	3.7475	2.5345	3.0928	3.0692	2.5118		1.7624	2.4966	3.0551	2.5390	3.0935
H13	2.7183	4.3852	2.1498	1.1059	2.1424	2.7327	3.7475	3.0928	2.5345	2.5118	3.0692	1.7624		3.0551	2.4966	3.0935	2.5390
H14	4.1233	5.3185	2.7362	2.1383	1.1039	2.1512	2.5064	4.3510	4.6976	3.0748	2.5198	2.4966	3.0551		1.7594	2.5180	3.0755
H15	4.1233	5.3185	2.7362	2.1383	1.1039	2.1512	2.5064	4.6976	4.3510	2.5198	3.0748	3.0551	2.4966	1.7594		3.0755	2.5180
H16	5.1452	6.7711	4.1790	2.7740	2.1604	1.1010	1.7751	5.0734	5.3758	4.7265	4.3831	2.5390	3.0935	2.5180	3.0755		1.7724
H17	5.1452	6.7711	4.1790	2.7740	2.1604	1.1010	1.7751	5.3758	5.0734	4.3831	4.7265	3.0935	2.5390	3.0755	2.5180	1.7724

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	111.627	C1	C3	H10	109.343
C1	C3	H11	109.343	Cl2	C1	C3	111.731
Cl2	C1	H8	106.668	Cl2	C1	H9	106.668
C3	C1	H8	111.568	C3	C1	H9	111.568
C3	C4	C5	113.017	C3	C4	H12	109.732
C3	C4	H13	109.732	C4	C3	H10	110.061
C4	C3	H11	110.061	C4	C5	C6	112.650
C4	C5	H14	109.017	C4	C5	H15	109.017
C5	C4	H12	109.218	C5	C4	H13	109.218
C5	C6	H7	112.166	C5	C6	H16	111.024
C5	C6	H17	111.024	C6	C5	H14	110.121
C6	C5	H15	110.121	H7	C6	H16	107.599
H7	C6	H17	107.599	H8	C1	H9	108.371
H10	C3	H11	106.256	H12	C4	H13	105.658
H14	C5	H15	105.667	H16	C6	H17	107.205

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.191
2	Cl	-0.141
3	C	-0.214
4	C	-0.215
5	C	-0.213
6	C	-0.354
7	H	0.121
8	H	0.142
9	H	0.142
10	H	0.128
11	H	0.128
12	H	0.108
13	H	0.108
14	H	0.114
15	H	0.114
16	H	0.112
17	H	0.112

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

	x	y	z	Total
	1.503	-1.654	0.000	2.235
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.485	3.706	0.000
y	3.706	-49.479	0.000
z	0.000	0.000	-46.068

Traceless
	x	y	z
x	-2.712	3.706	0.000
y	3.706	-1.202	0.000
z	0.000	0.000	3.914

Polar
3z²-r²	7.828
x²-y²	-1.006
xy	3.706
xz	0.000
yz	0.000

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

	x	y	z
x	13.233	-2.208	0.000
y	-2.208	11.741	0.000
z	0.000	0.000	9.307

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

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: LSDA/cc-pVTZ

States and conformations

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