CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-656.932795
Energy at 298.15K	-656.944901
HF Energy	-656.674149
Nuclear repulsion energy	282.441137

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	2993	36.54
2	A'	3130	2971	24.80
3	A'	3086	2930	23.01
4	A'	3077	2920	32.17
5	A'	3067	2911	29.01
6	A'	3052	2897	11.01
7	A'	1563	1483	5.17
8	A'	1553	1474	0.08
9	A'	1542	1463	1.66
10	A'	1539	1461	0.79
11	A'	1535	1457	0.16
12	A'	1464	1389	2.37
13	A'	1444	1371	0.14
14	A'	1413	1341	21.67
15	A'	1356	1287	12.69
16	A'	1286	1220	9.73
17	A'	1156	1098	1.99
18	A'	1090	1035	0.22
19	A'	1075	1020	6.50
20	A'	1038	985	0.84
21	A'	926	879	1.28
22	A'	756	717	46.73
23	A'	457	433	3.57
24	A'	348	330	0.91
25	A'	264	250	2.04
26	A'	119	113	1.29
27	A"	3191	3029	18.15
28	A"	3148	2989	58.91
29	A"	3132	2973	22.78
30	A"	3106	2949	19.55
31	A"	3083	2927	2.79
32	A"	1552	1473	6.49
33	A"	1365	1296	0.81
34	A"	1358	1289	0.40
35	A"	1323	1255	0.23
36	A"	1258	1194	0.10
37	A"	1142	1084	0.89
38	A"	996	946	0.01
39	A"	864	821	1.02
40	A"	778	739	0.08
41	A"	751	713	4.04
42	A"	256	243	0.00
43	A"	157	149	0.49
44	A"	105	99	0.24
45	A"	72	68	1.37

Unscaled Zero Point Vibrational Energy (zpe) 34062.0 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 32331.6 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 B2PLYP/6-31G*

A	B	C
0.50143	0.02617	0.02546

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.508	0.120	0.000
Cl2	-2.477	1.628	0.000
C3	0.000	0.385	0.000
C4	0.818	-0.924	0.000
C5	2.339	-0.682	0.000
C6	3.154	-1.990	0.000
H7	4.230	-1.797	0.000
H8	-1.795	-0.450	0.884
H9	-1.795	-0.450	-0.884
H10	0.252	0.977	-0.884
H11	0.252	0.977	0.884
H12	0.555	-1.517	0.883
H13	0.555	-1.517	-0.883
H14	2.601	-0.089	0.882
H15	2.601	-0.089	-0.882
H16	2.922	-2.587	0.885
H17	2.922	-2.587	-0.885

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7930	1.5311	2.5496	3.9295	5.1172	6.0501	1.0909	1.0909	2.1482	2.1482	2.7778	2.7778	4.2082	4.2082	5.2663	5.2663
Cl2	1.7930		2.7721	4.1682	5.3417	6.6935	7.5317	2.3597	2.3597	2.9425	2.9425	4.4575	4.4575	5.4333	5.4333	6.9068	6.9068
C3	1.5311	2.7721		1.5432	2.5705	3.9478	4.7597	2.1686	2.1686	1.0935	1.0935	2.1690	2.1690	2.7873	2.7873	4.2604	4.2604
C4	2.5496	4.1682	1.5432		1.5396	2.5676	3.5222	2.7995	2.7995	2.1710	2.1710	1.0959	1.0959	2.1576	2.1576	2.8240	2.8240
C5	3.9295	5.3417	2.5705	1.5396		1.5406	2.1955	4.2340	4.2340	2.8083	2.8083	2.1582	2.1582	1.0949	1.0949	2.1799	2.1799
C6	5.1172	6.6935	3.9478	2.5676	1.5406		1.0935	5.2583	5.2583	4.2426	4.2426	2.7854	2.7854	2.1669	2.1669	1.0930	1.0930
H7	6.0501	7.5317	4.7597	3.5222	2.1955	1.0935		6.2375	6.2375	4.9292	4.9292	3.7904	3.7904	2.5194	2.5194	1.7669	1.7669
H8	1.0909	2.3597	2.1686	2.7995	4.2340	5.2583	6.2375		1.7690	3.0590	2.4959	2.5812	3.1284	4.4117	4.7521	5.1785	5.4725
H9	1.0909	2.3597	2.1686	2.7995	4.2340	5.2583	6.2375	1.7690		2.4959	3.0590	3.1284	2.5812	4.7521	4.4117	5.4725	5.1785
H10	2.1482	2.9425	1.0935	2.1710	2.8083	4.2426	4.9292	3.0590	2.4959		1.7681	3.0714	2.5121	3.1258	2.5794	4.7913	4.4527
H11	2.1482	2.9425	1.0935	2.1710	2.8083	4.2426	4.9292	2.4959	3.0590	1.7681		2.5121	3.0714	2.5794	3.1258	4.4527	4.7913
H12	2.7778	4.4575	2.1690	1.0959	2.1582	2.7854	3.7904	2.5812	3.1284	3.0714	2.5121		1.7661	2.4957	3.0565	2.5973	3.1419
H13	2.7778	4.4575	2.1690	1.0959	2.1582	2.7854	3.7904	3.1284	2.5812	2.5121	3.0714	1.7661		3.0565	2.4957	3.1419	2.5973
H14	4.2082	5.4333	2.7873	2.1576	1.0949	2.1669	2.5194	4.4117	4.7521	3.1258	2.5794	2.4957	3.0565		1.7632	2.5191	3.0768
H15	4.2082	5.4333	2.7873	2.1576	1.0949	2.1669	2.5194	4.7521	4.4117	2.5794	3.1258	3.0565	2.4957	1.7632		3.0768	2.5191
H16	5.2663	6.9068	4.2604	2.8240	2.1799	1.0930	1.7669	5.1785	5.4725	4.7913	4.4527	2.5973	3.1419	2.5191	3.0768		1.7699
H17	5.2663	6.9068	4.2604	2.8240	2.1799	1.0930	1.7669	5.4725	5.1785	4.4527	4.7913	3.1419	2.5973	3.0768	2.5191	1.7699

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	112.059	C1	C3	H10	108.717
C1	C3	H11	108.717	Cl2	C1	C3	112.774
Cl2	C1	H8	107.296	Cl2	C1	H9	107.296
C3	C1	H8	110.477	C3	C1	H9	110.477
C3	C4	C5	112.990	C3	C4	H12	109.378
C3	C4	H13	109.378	C4	C3	H10	109.676
C4	C3	H11	109.676	C4	C5	C6	112.936
C4	C5	H14	108.792	C4	C5	H15	108.792
C5	C4	H12	108.783	C5	C4	H13	108.783
C5	C6	H7	111.794	C5	C6	H16	110.576
C5	C6	H17	110.576	C6	C5	H14	109.450
C6	C5	H15	109.450	H7	C6	H16	107.818
H7	C6	H17	107.818	H8	C1	H9	108.344
H10	C3	H11	107.895	H12	C4	H13	107.373
H14	C5	H15	107.258	H16	C6	H17	108.120

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.374
2	Cl	-0.104
3	C	-0.277
4	C	-0.282
5	C	-0.273
6	C	-0.461
7	H	0.155
8	H	0.199
9	H	0.199
10	H	0.167
11	H	0.167
12	H	0.144
13	H	0.144
14	H	0.147
15	H	0.147
16	H	0.151
17	H	0.151

Electric dipole moments

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	10.697	-1.953	0.000
y	-1.953	9.643	0.000
z	0.000	0.000	7.764

<r²> (average value of r²) Å²

<r²>	405.753
(<r²>)^1/2	20.143

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

using model chemistry: B2PLYP/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
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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
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All results from a given calculation for C5H11Cl (Pentane, 1-chloro-)

using model chemistry: B2PLYP/6-31G*

States and conformations

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