CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-657.438425
Energy at 298.15K	-657.450471
Nuclear repulsion energy	281.676109

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	2987	49.83
2	A'	3086	2982	29.45
3	A'	3039	2936	30.07
4	A'	3026	2924	43.54
5	A'	3017	2916	33.39
6	A'	3004	2903	9.72
7	A'	1529	1478	11.04
8	A'	1520	1468	0.42
9	A'	1507	1457	1.39
10	A'	1503	1452	0.57
11	A'	1499	1449	0.36
12	A'	1434	1385	4.30
13	A'	1413	1365	0.02
14	A'	1388	1341	19.55
15	A'	1337	1292	16.83
16	A'	1272	1229	7.61
17	A'	1135	1097	3.05
18	A'	1064	1029	0.49
19	A'	1051	1016	7.87
20	A'	1015	980	0.33
21	A'	909	878	1.39
22	A'	719	695	54.18
23	A'	451	436	4.13
24	A'	344	333	0.95
25	A'	259	250	2.15
26	A'	120	116	1.46
27	A"	3143	3037	22.70
28	A"	3086	2982	92.95
29	A"	3075	2972	16.41
30	A"	3047	2945	18.14
31	A"	3024	2922	2.14
32	A"	1521	1470	9.08
33	A"	1351	1306	0.66
34	A"	1345	1300	0.86
35	A"	1303	1259	0.53
36	A"	1233	1191	0.32
37	A"	1124	1086	1.79
38	A"	984	951	0.01
39	A"	853	824	1.42
40	A"	767	741	0.24
41	A"	739	715	4.68
42	A"	250	241	0.00
43	A"	155	149	0.42
44	A"	102	98	0.22
45	A"	73	70	1.47

Unscaled Zero Point Vibrational Energy (zpe) 33452.9 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 32325.5 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/6-311G*

A	B	C
0.50055	0.02598	0.02528

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.496	0.108	0.000
Cl2	-2.455	1.660	0.000
C3	0.000	0.370	0.000
C4	0.807	-0.935	0.000
C5	2.322	-0.703	0.000
C6	3.129	-2.003	0.000
H7	4.204	-1.805	0.000
H8	-1.817	-0.437	0.887
H9	-1.817	-0.437	-0.887
H10	0.261	0.971	-0.878
H11	0.261	0.971	0.878
H12	0.534	-1.537	0.876
H13	0.534	-1.537	-0.876
H14	2.595	-0.102	0.875
H15	2.595	-0.102	-0.875
H16	2.907	-2.611	0.882
H17	2.907	-2.611	-0.882

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8242	1.5189	2.5285	3.9034	5.0842	6.0129	1.0894	1.0894	2.1448	2.1448	2.7564	2.7564	4.1895	4.1895	5.2497	5.2497
Cl2	1.8242		2.7732	4.1684	5.3294	6.6781	7.5066	2.3646	2.3646	2.9357	2.9357	4.4638	4.4638	5.4199	5.4199	6.9115	6.9115
C3	1.5189	2.7732		1.5345	2.5579	3.9269	4.7335	2.1770	2.1770	1.0949	1.0949	2.1659	2.1659	2.7794	2.7794	4.2561	4.2561
C4	2.5285	4.1684	1.5345		1.5326	2.5557	3.5069	2.8143	2.8143	2.1684	2.1684	1.0978	1.0978	2.1587	2.1587	2.8278	2.8278
C5	3.9034	5.3294	2.5579	1.5326		1.5297	2.1810	4.2413	4.2413	2.7968	2.7968	2.1588	2.1588	1.0967	1.0967	2.1819	2.1819
C6	5.0842	6.6781	3.9269	2.5557	1.5297		1.0933	5.2633	5.2633	4.2238	4.2238	2.7783	2.7783	2.1598	2.1598	1.0946	1.0946
H7	6.0129	7.5066	4.7335	3.5069	2.1810	1.0933		6.2381	6.2381	4.9018	4.9018	3.7829	3.7829	2.5010	2.5010	1.7642	1.7642
H8	1.0894	2.3646	2.1770	2.8143	4.2413	5.2633	6.2381		1.7738	3.0678	2.5096	2.5959	3.1381	4.4253	4.7632	5.2001	5.4929
H9	1.0894	2.3646	2.1770	2.8143	4.2413	5.2633	6.2381	1.7738		2.5096	3.0678	3.1381	2.5959	4.7632	4.4253	5.4929	5.2001
H10	2.1448	2.9357	1.0949	2.1684	2.7968	4.2238	4.9018	3.0678	2.5096		1.7550	3.0728	2.5230	3.1104	2.5695	4.7885	4.4534
H11	2.1448	2.9357	1.0949	2.1684	2.7968	4.2238	4.9018	2.5096	3.0678	1.7550		2.5230	3.0728	2.5695	3.1104	4.4534	4.7885
H12	2.7564	4.4638	2.1659	1.0978	2.1588	2.7783	3.7829	2.5959	3.1381	3.0728	2.5230		1.7530	2.5121	3.0625	2.6044	3.1426
H13	2.7564	4.4638	2.1659	1.0978	2.1588	2.7783	3.7829	3.1381	2.5959	2.5230	3.0728	1.7530		3.0625	2.5121	3.1426	2.6044
H14	4.1895	5.4199	2.7794	2.1587	1.0967	2.1598	2.5010	4.4253	4.7632	3.1104	2.5695	2.5121	3.0625		1.7505	2.5287	3.0795
H15	4.1895	5.4199	2.7794	2.1587	1.0967	2.1598	2.5010	4.7632	4.4253	2.5695	3.1104	3.0625	2.5121	1.7505		3.0795	2.5287
H16	5.2497	6.9115	4.2561	2.8278	2.1819	1.0946	1.7642	5.2001	5.4929	4.7885	4.4534	2.6044	3.1426	2.5287	3.0795		1.7646
H17	5.2497	6.9115	4.2561	2.8278	2.1819	1.0946	1.7642	5.4929	5.2001	4.4534	4.7885	3.1426	2.6044	3.0795	2.5287	1.7646

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	111.800	C1	C3	H10	109.204
C1	C3	H11	109.204	Cl2	C1	C3	111.780
Cl2	C1	H8	105.722	Cl2	C1	H9	105.722
C3	C1	H8	112.110	C3	C1	H9	112.110
C3	C4	C5	113.016	C3	C4	H12	109.619
C3	C4	H13	109.619	C4	C3	H10	109.978
C4	C3	H11	109.978	C4	C5	C6	113.138
C4	C5	H14	109.245	C4	C5	H15	109.245
C5	C4	H12	109.192	C5	C4	H13	109.192
C5	C6	H7	111.415	C5	C6	H16	111.409
C5	C6	H17	111.409	C6	C5	H14	109.532
C6	C5	H15	109.532	H7	C6	H16	107.481
H7	C6	H17	107.481	H8	C1	H9	109.002
H10	C3	H11	106.531	H12	C4	H13	105.956
H14	C5	H15	105.894	H16	C6	H17	107.429

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.472	-0.213
2	Cl	-0.113	-0.198
3	C	-0.392	0.147
4	C	-0.401	-0.029
5	C	-0.394	0.208
6	C	-0.612	-0.262
7	H	0.211	0.065
8	H	0.255	0.131
9	H	0.255	0.131
10	H	0.224	-0.003
11	H	0.224	-0.003
12	H	0.201	0.000
13	H	0.201	0.000
14	H	0.203	-0.042
15	H	0.203	-0.042
16	H	0.204	0.056
17	H	0.204	0.056

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

	x	y	z	Total
	1.707	-1.916	0.000	2.566
CHELPG
AIM
ESP	1.682	-1.984	0.000	2.601

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.868	4.583	0.000
y	4.583	-50.476	0.000
z	0.000	0.000	-46.470

Traceless
	x	y	z
x	-3.395	4.583	0.000
y	4.583	-1.307	0.000
z	0.000	0.000	4.702

Polar
3z²-r²	9.404
x²-y²	-1.392
xy	4.583
xz	0.000
yz	0.000

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

	x	y	z
x	11.809	-2.288	0.000
y	-2.288	10.718	0.000
z	0.000	0.000	8.188

<r²> (average value of r²) Å²

<r²>	408.888
(<r²>)^1/2	20.221

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

using model chemistry: B3LYP/6-311G*

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/6-311G*

States and conformations

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