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	-657.259703
Energy at 298.15K	-657.271754
Nuclear repulsion energy	282.542261

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	3003	33.58
2	A'	3098	2969	25.40
3	A'	3061	2934	22.68
4	A'	3049	2922	36.37
5	A'	3042	2915	28.90
6	A'	3028	2902	9.56
7	A'	1519	1456	6.96
8	A'	1510	1447	0.28
9	A'	1499	1436	2.00
10	A'	1497	1435	0.10
11	A'	1493	1431	0.25
12	A'	1426	1367	3.65
13	A'	1414	1355	0.18
14	A'	1380	1323	19.13
15	A'	1323	1268	12.33
16	A'	1255	1203	7.63
17	A'	1138	1090	2.23
18	A'	1081	1036	0.30
19	A'	1065	1020	7.70
20	A'	1029	986	1.53
21	A'	914	876	1.39
22	A'	750	719	48.22
23	A'	451	432	3.71
24	A'	343	329	0.89
25	A'	261	250	2.18
26	A'	119	114	1.30
27	A"	3163	3031	17.30
28	A"	3126	2996	53.96
29	A"	3110	2980	21.21
30	A"	3085	2957	18.83
31	A"	3061	2934	2.24
32	A"	1510	1447	7.28
33	A"	1337	1282	0.73
34	A"	1330	1275	0.41
35	A"	1293	1239	0.29
36	A"	1225	1174	0.05
37	A"	1115	1069	0.94
38	A"	975	934	0.02
39	A"	845	810	1.44
40	A"	762	731	0.16
41	A"	738	707	5.67
42	A"	252	242	0.00
43	A"	157	150	0.46
44	A"	103	99	0.26
45	A"	73	70	1.35

Unscaled Zero Point Vibrational Energy (zpe) 33567.2 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 32170.8 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
0.50269	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	-1.494	0.109	0.000
Cl2	-2.452	1.640	0.000
C3	0.000	0.375	0.000
C4	0.807	-0.926	0.000
C5	2.318	-0.691	0.000
C6	3.125	-1.987	0.000
H7	4.201	-1.786	0.000
H8	-1.806	-0.447	0.887
H9	-1.806	-0.447	-0.887
H10	0.259	0.976	-0.879
H11	0.259	0.976	0.879
H12	0.535	-1.529	0.878
H13	0.535	-1.529	-0.878
H14	2.589	-0.088	0.877
H15	2.589	-0.088	-0.877
H16	2.901	-2.595	0.884
H17	2.901	-2.595	-0.884

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8053	1.5179	2.5234	3.8954	5.0726	6.0027	1.0925	1.0925	2.1445	2.1445	2.7515	2.7515	4.1813	4.1813	5.2354	5.2354
Cl2	1.8053		2.7592	4.1476	5.3089	6.6522	7.4834	2.3573	2.3573	2.9259	2.9259	4.4418	4.4418	5.4007	5.4007	6.8820	6.8820
C3	1.5179	2.7592		1.5306	2.5512	3.9167	4.7243	2.1737	2.1737	1.0966	1.0966	2.1633	2.1633	2.7725	2.7725	4.2440	4.2440
C4	2.5234	4.1476	1.5306		1.5293	2.5493	3.5017	2.8011	2.8011	2.1665	2.1665	1.0993	1.0993	2.1558	2.1558	2.8195	2.8195
C5	3.8954	5.3089	2.5512	1.5293		1.5262	2.1785	4.2258	4.2258	2.7920	2.7920	2.1571	2.1571	1.0981	1.0981	2.1779	2.1779
C6	5.0726	6.6522	3.9167	2.5493	1.5262		1.0945	5.2420	5.2420	4.2153	4.2153	2.7733	2.7733	2.1585	2.1585	1.0958	1.0958
H7	6.0027	7.4834	4.7243	3.5017	2.1785	1.0945		6.2188	6.2188	4.8939	4.8939	3.7790	3.7790	2.5002	2.5002	1.7676	1.7676
H8	1.0925	2.3573	2.1737	2.8011	4.2258	5.2420	6.2188		1.7747	3.0678	2.5080	2.5791	3.1254	4.4102	4.7499	5.1742	5.4689
H9	1.0925	2.3573	2.1737	2.8011	4.2258	5.2420	6.2188	1.7747		2.5080	3.0678	3.1254	2.5791	4.7499	4.4102	5.4689	5.1742
H10	2.1445	2.9259	1.0966	2.1665	2.7920	4.2153	4.8939	3.0678	2.5080		1.7588	3.0727	2.5205	3.1064	2.5623	4.7793	4.4423
H11	2.1445	2.9259	1.0966	2.1665	2.7920	4.2153	4.8939	2.5080	3.0678	1.7588		2.5205	3.0727	2.5623	3.1064	4.4423	4.7793
H12	2.7515	4.4418	2.1633	1.0993	2.1571	2.7733	3.7790	2.5791	3.1254	3.0727	2.5205		1.7562	2.5093	3.0621	2.5953	3.1367
H13	2.7515	4.4418	2.1633	1.0993	2.1571	2.7733	3.7790	3.1254	2.5791	2.5205	3.0727	1.7562		3.0621	2.5093	3.1367	2.5953
H14	4.1813	5.4007	2.7725	2.1558	1.0981	2.1585	2.5002	4.4102	4.7499	3.1064	2.5623	2.5093	3.0621		1.7537	2.5255	3.0785
H15	4.1813	5.4007	2.7725	2.1558	1.0981	2.1585	2.5002	4.7499	4.4102	2.5623	3.1064	3.0621	2.5093	1.7537		3.0785	2.5255
H16	5.2354	6.8820	4.2440	2.8195	2.1779	1.0958	1.7676	5.1742	5.4689	4.7793	4.4423	2.5953	3.1367	2.5255	3.0785		1.7673
H17	5.2354	6.8820	4.2440	2.8195	2.1779	1.0958	1.7676	5.4689	5.1742	4.4423	4.7793	3.1367	2.5953	3.0785	2.5255	1.7673

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	111.738	C1	C3	H10	109.157
C1	C3	H11	109.157	Cl2	C1	C3	111.964
Cl2	C1	H8	106.249	Cl2	C1	H9	106.249
C3	C1	H8	111.724	C3	C1	H9	111.724
C3	C4	C5	112.972	C3	C4	H12	109.598
C3	C4	H13	109.598	C4	C3	H10	110.009
C4	C3	H11	110.009	C4	C5	C6	113.095
C4	C5	H14	109.172	C4	C5	H15	109.172
C5	C4	H12	109.203	C5	C4	H13	109.203
C5	C6	H7	111.399	C5	C6	H16	111.268
C5	C6	H17	111.268	C6	C5	H14	109.591
C6	C5	H15	109.591	H7	C6	H16	107.610
H7	C6	H17	107.610	H8	C1	H9	108.617
H10	C3	H11	106.631	H12	C4	H13	106.029
H14	C5	H15	105.971	H16	C6	H17	107.489

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.355
2	Cl	-0.086
3	C	-0.229
4	C	-0.233
5	C	-0.236
6	C	-0.391
7	H	0.131
8	H	0.178
9	H	0.178
10	H	0.145
11	H	0.145
12	H	0.123
13	H	0.123
14	H	0.126
15	H	0.126
16	H	0.129
17	H	0.129

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

	x	y	z	Total
	1.621	-1.847	0.000	2.457
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.977	4.240	0.000
y	4.240	-48.614	0.000
z	0.000	0.000	-45.255

Traceless
	x	y	z
x	-3.042	4.240	0.000
y	4.240	-0.998	0.000
z	0.000	0.000	4.040

Polar
3z²-r²	8.081
x²-y²	-1.363
xy	4.240
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>	405.133
(<r²>)^1/2	20.128

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-)