CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-657.060280
Energy at 298.15K	-657.051271
HF Energy	-657.387099
Nuclear repulsion energy	281.851492

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	2995	35.15
2	A'	3080	2973	22.71
3	A'	3040	2933	23.46
4	A'	3030	2924	33.36
5	A'	3019	2914	28.30
6	A'	3005	2900	8.66
7	A'	1514	1461	3.97
8	A'	1503	1451	0.03
9	A'	1491	1439	1.04
10	A'	1487	1434	0.63
11	A'	1483	1431	0.09
12	A'	1418	1369	1.03
13	A'	1401	1352	0.24
14	A'	1374	1326	15.95
15	A'	1319	1273	10.14
16	A'	1253	1209	17.90
17	A'	1129	1090	1.12
18	A'	1066	1028	0.26
19	A'	1049	1013	6.44
20	A'	1013	977	0.55
21	A'	906	874	1.41
22	A'	731	705	48.55
23	A'	448	432	3.86
24	A'	342	330	0.86
25	A'	258	249	2.02
26	A'	118	114	1.18
27	A"	3140	3030	15.90
28	A"	3097	2989	58.03
29	A"	3081	2973	20.14
30	A"	3055	2948	17.41
31	A"	3031	2925	1.98
32	A"	1502	1449	5.31
33	A"	1334	1287	0.54
34	A"	1325	1279	0.26
35	A"	1288	1243	0.18
36	A"	1225	1182	0.05
37	A"	1102	1064	0.64
38	A"	971	937	0.02
39	A"	843	814	0.89
40	A"	761	734	0.07
41	A"	737	712	4.08
42	A"	251	243	0.00
43	A"	156	150	0.42
44	A"	105	101	0.26
45	A"	73	70	1.35

Unscaled Zero Point Vibrational Energy (zpe) 33327.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 32161.2 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/6-31G(2df,p)

A	B	C
0.50020	0.02604	0.02533

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.498	0.109	0.000
Cl2	-2.454	1.653	0.000
C3	0.000	0.373	0.000
C4	0.807	-0.933	0.000
C5	2.322	-0.699	0.000
C6	3.129	-1.999	0.000
H7	4.205	-1.800	0.000
H8	-1.816	-0.440	0.888
H9	-1.816	-0.440	-0.888
H10	0.259	0.974	-0.879
H11	0.259	0.974	0.879
H12	0.533	-1.535	0.878
H13	0.533	-1.535	-0.878
H14	2.593	-0.097	0.877
H15	2.593	-0.097	-0.877
H16	2.903	-2.606	0.884
H17	2.903	-2.606	-0.884

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8155	1.5210	2.5295	3.9044	5.0852	6.0146	1.0914	1.0914	2.1468	2.1468	2.7565	2.7565	4.1894	4.1894	5.2466	5.2466
Cl2	1.8155		2.7675	4.1614	5.3232	6.6715	7.5012	2.3612	2.3612	2.9317	2.9317	4.4555	4.4555	5.4133	5.4133	6.9006	6.9006
C3	1.5210	2.7675		1.5349	2.5573	3.9269	4.7337	2.1788	2.1788	1.0961	1.0961	2.1664	2.1664	2.7777	2.7777	4.2527	4.2527
C4	2.5295	4.1614	1.5349		1.5330	2.5557	3.5076	2.8126	2.8126	2.1699	2.1699	1.0989	1.0989	2.1588	2.1588	2.8242	2.8242
C5	3.9044	5.3232	2.5573	1.5330		1.5307	2.1819	4.2400	4.2400	2.7972	2.7972	2.1608	2.1608	1.0978	1.0978	2.1811	2.1811
C6	5.0852	6.6715	3.9269	2.5557	1.5307		1.0943	5.2609	5.2609	4.2248	4.2248	2.7799	2.7799	2.1623	2.1623	1.0957	1.0957
H7	6.0146	7.5012	4.7337	3.5076	2.1819	1.0943		6.2368	6.2368	4.9030	4.9030	3.7852	3.7852	2.5037	2.5037	1.7683	1.7683
H8	1.0914	2.3612	2.1788	2.8126	4.2400	5.2609	6.2368		1.7757	3.0706	2.5114	2.5917	3.1360	4.4229	4.7619	5.1928	5.4866
H9	1.0914	2.3612	2.1788	2.8126	4.2400	5.2609	6.2368	1.7757		2.5114	3.0706	3.1360	2.5917	4.7619	4.4229	5.4866	5.1928
H10	2.1468	2.9317	1.0961	2.1699	2.7972	4.2248	4.9030	3.0706	2.5114		1.7581	3.0748	2.5235	3.1108	2.5679	4.7870	4.4506
H11	2.1468	2.9317	1.0961	2.1699	2.7972	4.2248	4.9030	2.5114	3.0706	1.7581		2.5235	3.0748	2.5679	3.1108	4.4506	4.7870
H12	2.7565	4.4555	2.1664	1.0989	2.1608	2.7799	3.7852	2.5917	3.1360	3.0748	2.5235		1.7557	2.5126	3.0646	2.6012	3.1416
H13	2.7565	4.4555	2.1664	1.0989	2.1608	2.7799	3.7852	3.1360	2.5917	2.5235	3.0748	1.7557		3.0646	2.5126	3.1416	2.6012
H14	4.1894	5.4133	2.7777	2.1588	1.0978	2.1623	2.5037	4.4229	4.7619	3.1108	2.5679	2.5126	3.0646		1.7537	2.5286	3.0811
H15	4.1894	5.4133	2.7777	2.1588	1.0978	2.1623	2.5037	4.7619	4.4229	2.5679	3.1108	3.0646	2.5126	1.7537		3.0811	2.5286
H16	5.2466	6.9006	4.2527	2.8242	2.1811	1.0957	1.7683	5.1928	5.4866	4.7870	4.4506	2.6012	3.1416	2.5286	3.0811		1.7675
H17	5.2466	6.9006	4.2527	2.8242	2.1811	1.0957	1.7683	5.4866	5.1928	4.4506	4.7870	3.1416	2.6012	3.0811	2.5286	1.7675

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	111.729	C1	C3	H10	109.096
C1	C3	H11	109.096	Cl2	C1	C3	111.959
Cl2	C1	H8	106.185	Cl2	C1	H9	106.185
C3	C1	H8	111.696	C3	C1	H9	111.696
C3	C4	C5	112.933	C3	C4	H12	109.553
C3	C4	H13	109.553	C4	C3	H10	110.004
C4	C3	H11	110.004	C4	C5	C6	113.041
C4	C5	H14	109.164	C4	C5	H15	109.164
C5	C4	H12	109.201	C5	C4	H13	109.201
C5	C6	H7	111.313	C5	C6	H16	111.183
C5	C6	H17	111.183	C6	C5	H14	109.547
C6	C5	H15	109.547	H7	C6	H16	107.701
H7	C6	H17	107.701	H8	C1	H9	108.810
H10	C3	H11	106.778	H12	C4	H13	106.174
H14	C5	H15	106.145	H16	C6	H17	107.579

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.182
2	Cl	-0.200
3	C	-0.165
4	C	-0.169
5	C	-0.164
6	C	-0.381
7	H	0.115
8	H	0.146
9	H	0.146
10	H	0.116
11	H	0.116
12	H	0.097
13	H	0.097
14	H	0.099
15	H	0.099
16	H	0.115
17	H	0.115

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

	x	y	z	Total
	1.597	-1.810	0.000	2.413
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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>	407.289
(<r²>)^1/2	20.181

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

using model chemistry: G4

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: G4

States and conformations

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