CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-654.102659
Energy at 298.15K	-654.114718
Nuclear repulsion energy	278.486520

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3022	12.29
2	A'	3114	3004	32.55
3	A'	3073	2965	14.97
4	A'	3048	2941	45.31
5	A'	3046	2939	9.95
6	A'	3035	2928	3.85
7	A'	1573	1518	9.54
8	A'	1563	1508	3.95
9	A'	1551	1497	0.95
10	A'	1547	1493	0.58
11	A'	1534	1480	2.14
12	A'	1468	1416	4.14
13	A'	1405	1356	2.67
14	A'	1397	1348	9.19
15	A'	1346	1299	17.09
16	A'	1279	1234	15.58
17	A'	1143	1103	7.82
18	A'	1045	1008	5.37
19	A'	1038	1001	8.61
20	A'	992	957	0.10
21	A'	907	875	2.04
22	A'	671	647	54.01
23	A'	449	433	6.85
24	A'	343	331	1.59
25	A'	252	243	3.56
26	A'	118	114	1.78
27	A"	3203	3090	8.49
28	A"	3119	3010	58.93
29	A"	3112	3003	14.27
30	A"	3083	2975	7.31
31	A"	3061	2953	0.83
32	A"	1570	1515	8.89
33	A"	1375	1327	0.60
34	A"	1369	1321	0.43
35	A"	1326	1280	0.36
36	A"	1252	1208	0.00
37	A"	1117	1078	0.73
38	A"	999	964	0.10
39	A"	867	836	1.91
40	A"	784	757	0.26
41	A"	756	730	7.55
42	A"	253	244	0.00
43	A"	156	150	0.58
44	A"	108	105	0.49
45	A"	72	69	1.62

Unscaled Zero Point Vibrational Energy (zpe) 33825.3 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 32638.0 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/3-21G

A	B	C
0.47960	0.02551	0.02479

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.494	0.062	0.000
Cl2	-2.472	1.711	0.000
C3	0.000	0.351	0.000
C4	0.814	-0.967	0.000
C5	2.337	-0.706	0.000
C6	3.148	-2.019	0.000
H7	4.225	-1.815	0.000
H8	-1.830	-0.453	0.898
H9	-1.830	-0.453	-0.898
H10	0.255	0.943	-0.886
H11	0.255	0.943	0.886
H12	0.550	-1.562	0.885
H13	0.550	-1.562	-0.885
H14	2.599	-0.111	0.884
H15	2.599	-0.111	-0.884
H16	2.913	-2.618	0.888
H17	2.913	-2.618	-0.888

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.9171	1.5218	2.5273	3.9075	5.0880	6.0192	1.0887	1.0887	2.1497	2.1497	2.7569	2.7569	4.1909	4.1909	5.2343	5.2343
Cl2	1.9171		2.8217	4.2395	5.3827	6.7461	7.5687	2.4294	2.4294	2.9690	2.9690	4.5421	4.5421	5.4604	5.4604	6.9666	6.9666
C3	1.5218	2.8217		1.5495	2.5651	3.9411	4.7478	2.1915	2.1915	1.0955	1.0955	2.1784	2.1784	2.7835	2.7835	4.2533	4.2533
C4	2.5273	4.2395	1.5495		1.5453	2.5607	3.5146	2.8394	2.8394	2.1785	2.1785	1.0984	1.0984	2.1683	2.1683	2.8143	2.8143
C5	3.9075	5.3827	2.5651	1.5453		1.5434	2.1893	4.2703	4.2703	2.7997	2.7997	2.1698	2.1698	1.0977	1.0977	2.1849	2.1849
C6	5.0880	6.7461	3.9411	2.5607	1.5434		1.0954	5.2959	5.2959	4.2343	4.2343	2.7829	2.7829	2.1742	2.1742	1.0963	1.0963
H7	6.0192	7.5687	4.7478	3.5146	2.1893	1.0954		6.2708	6.2708	4.9140	4.9140	3.7882	3.7882	2.5161	2.5161	1.7754	1.7754
H8	1.0887	2.4294	2.1915	2.8394	4.2703	5.2959	6.2708		1.7969	3.0791	2.5094	2.6259	3.1744	4.4421	4.7863	5.2142	5.5116
H9	1.0887	2.4294	2.1915	2.8394	4.2703	5.2959	6.2708	1.7969		2.5094	3.0791	3.1744	2.6259	4.7863	4.4421	5.5116	5.2142
H10	2.1497	2.9690	1.0955	2.1785	2.7997	4.2343	4.9140	3.0791	2.5094		1.7716	3.0817	2.5220	3.1198	2.5693	4.7843	4.4434
H11	2.1497	2.9690	1.0955	2.1785	2.7997	4.2343	4.9140	2.5094	3.0791	1.7716		2.5220	3.0817	2.5693	3.1198	4.4434	4.7843
H12	2.7569	4.5421	2.1784	1.0984	2.1698	2.7829	3.7882	2.6259	3.1744	3.0817	2.5220		1.7706	2.5106	3.0713	2.5885	3.1376
H13	2.7569	4.5421	2.1784	1.0984	2.1698	2.7829	3.7882	3.1744	2.6259	2.5220	3.0817	1.7706		3.0713	2.5106	3.1376	2.5885
H14	4.1909	5.4604	2.7835	2.1683	1.0977	2.1742	2.5161	4.4421	4.7863	3.1198	2.5693	2.5106	3.0713		1.7677	2.5270	3.0862
H15	4.1909	5.4604	2.7835	2.1683	1.0977	2.1742	2.5161	4.7863	4.4421	2.5693	3.1198	3.0713	2.5106	1.7677		3.0862	2.5270
H16	5.2343	6.9666	4.2533	2.8143	2.1849	1.0963	1.7754	5.2142	5.5116	4.7843	4.4434	2.5885	3.1376	2.5270	3.0862		1.7757
H17	5.2343	6.9666	4.2533	2.8143	2.1849	1.0963	1.7754	5.5116	5.2142	4.4434	4.7843	3.1376	2.5885	3.0862	2.5270	1.7757

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	110.743	C1	C3	H10	109.355
C1	C3	H11	109.355	Cl2	C1	C3	109.737
Cl2	C1	H8	104.448	Cl2	C1	H9	104.448
C3	C1	H8	113.123	C3	C1	H9	113.123
C3	C4	C5	111.961	C3	C4	H12	109.531
C3	C4	H13	109.531	C4	C3	H10	109.710
C4	C3	H11	109.710	C4	C5	C6	111.997
C4	C5	H14	109.072	C4	C5	H15	109.072
C5	C4	H12	109.148	C5	C4	H13	109.148
C5	C6	H7	110.983	C5	C6	H16	110.588
C5	C6	H17	110.588	C6	C5	H14	109.658
C6	C5	H15	109.658	H7	C6	H16	108.206
H7	C6	H17	108.206	H8	C1	H9	111.221
H10	C3	H11	107.918	H12	C4	H13	107.410
H14	C5	H15	107.264	H16	C6	H17	108.172

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.506	-0.213
2	Cl	-0.084	-0.233
3	C	-0.374	0.022
4	C	-0.363	-0.091
5	C	-0.377	0.114
6	C	-0.553	-0.334
7	H	0.191	0.092
8	H	0.249	0.155
9	H	0.249	0.155
10	H	0.215	0.047
11	H	0.215	0.047
12	H	0.189	0.035
13	H	0.189	0.035
14	H	0.191	-0.002
15	H	0.191	-0.002
16	H	0.188	0.086
17	H	0.188	0.086

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

	x	y	z	Total
	1.973	-2.349	0.000	3.068
CHELPG
AIM
ESP	1.961	-2.403	0.000	3.101

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.498	5.491	0.000
y	5.491	-50.228	0.000
z	0.000	0.000	-45.836

Traceless
	x	y	z
x	-3.467	5.491	0.000
y	5.491	-1.560	0.000
z	0.000	0.000	5.027

Polar
3z²-r²	10.054
x²-y²	-1.271
xy	5.491
xz	0.000
yz	0.000

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

	x	y	z
x	10.420	-2.415	0.000
y	-2.415	9.579	0.000
z	0.000	0.000	7.132

<r²> (average value of r²) Å²

<r²>	415.607
(<r²>)^1/2	20.386

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

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

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