CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-657.469916
Energy at 298.15K	-657.481960
Nuclear repulsion energy	282.447948

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3083	2981	37.94
2	A'	3069	2968	22.75
3	A'	3026	2926	24.29
4	A'	3018	2918	36.75
5	A'	3007	2908	29.17
6	A'	2994	2895	8.28
7	A'	1516	1466	10.06
8	A'	1506	1456	0.16
9	A'	1495	1445	1.70
10	A'	1492	1443	0.56
11	A'	1488	1439	0.21
12	A'	1421	1374	2.31
13	A'	1397	1351	0.15
14	A'	1374	1329	13.34
15	A'	1321	1277	10.97
16	A'	1258	1216	10.25
17	A'	1129	1092	1.71
18	A'	1059	1024	0.38
19	A'	1044	1010	7.27
20	A'	1008	975	0.26
21	A'	903	874	1.32
22	A'	724	700	48.09
23	A'	450	435	3.72
24	A'	343	332	0.74
25	A'	259	250	1.86
26	A'	120	116	1.23
27	A"	3124	3021	12.65
28	A"	3077	2976	63.82
29	A"	3063	2962	18.54
30	A"	3037	2937	14.79
31	A"	3014	2914	1.65
32	A"	1504	1454	7.48
33	A"	1335	1291	0.41
34	A"	1328	1284	0.28
35	A"	1289	1247	0.06
36	A"	1224	1183	0.09
37	A"	1107	1070	0.46
38	A"	973	941	0.02
39	A"	846	818	0.78
40	A"	763	737	0.07
41	A"	737	713	3.90
42	A"	248	240	0.00
43	A"	154	149	0.40
44	A"	103	99	0.22
45	A"	72	70	1.38

Unscaled Zero Point Vibrational Energy (zpe) 33251.0 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 32153.7 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/6-311+G(3df,2p)

A	B	C
0.50377	0.02612	0.02541

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.494	0.110	0.000
Cl2	-2.451	1.649	0.000
C3	0.000	0.373	0.000
C4	0.806	-0.930	0.000
C5	2.319	-0.698	0.000
C6	3.125	-1.996	0.000
H7	4.197	-1.798	0.000
H8	-1.810	-0.437	0.885
H9	-1.810	-0.437	-0.885
H10	0.259	0.971	-0.877
H11	0.259	0.971	0.877
H12	0.534	-1.529	0.876
H13	0.534	-1.529	-0.876
H14	2.590	-0.099	0.874
H15	2.590	-0.099	-0.874
H16	2.900	-2.601	0.881
H17	2.900	-2.601	-0.881

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8114	1.5173	2.5246	3.8976	5.0765	6.0031	1.0875	1.0875	2.1412	2.1412	2.7511	2.7511	4.1821	4.1821	5.2379	5.2379
Cl2	1.8114		2.7631	4.1541	5.3155	6.6611	7.4887	2.3542	2.3542	2.9278	2.9278	4.4468	4.4468	5.4063	5.4063	6.8896	6.8896
C3	1.5173	2.7631		1.5321	2.5539	3.9211	4.7256	2.1719	2.1719	1.0925	1.0925	2.1609	2.1609	2.7739	2.7739	4.2461	4.2461
C4	2.5246	4.1541	1.5321		1.5303	2.5520	3.5007	2.8058	2.8058	2.1639	2.1639	1.0952	1.0952	2.1536	2.1536	2.8200	2.8200
C5	3.8976	5.3155	2.5539	1.5303		1.5280	2.1772	4.2309	4.2309	2.7921	2.7921	2.1545	2.1545	1.0941	1.0941	2.1762	2.1762
C6	5.0765	6.6611	3.9211	2.5520	1.5280		1.0907	5.2506	5.2506	4.2172	4.2172	2.7741	2.7741	2.1564	2.1564	1.0920	1.0920
H7	6.0031	7.4887	4.7256	3.5007	2.1772	1.0907		6.2233	6.2233	4.8937	4.8937	3.7759	3.7759	2.4973	2.4973	1.7617	1.7617
H8	1.0875	2.3542	2.1719	2.8058	4.2309	5.2506	6.2233		1.7704	3.0610	2.5032	2.5865	3.1289	4.4134	4.7511	5.1837	5.4763
H9	1.0875	2.3542	2.1719	2.8058	4.2309	5.2506	6.2233	1.7704		2.5032	3.0610	3.1289	2.5865	4.7511	4.4134	5.4763	5.1837
H10	2.1412	2.9278	1.0925	2.1639	2.7921	4.2172	4.8937	3.0610	2.5032		1.7531	3.0656	2.5155	3.1053	2.5647	4.7774	4.4424
H11	2.1412	2.9278	1.0925	2.1639	2.7921	4.2172	4.8937	2.5032	3.0610	1.7531		2.5155	3.0656	2.5647	3.1053	4.4424	4.7774
H12	2.7511	4.4468	2.1609	1.0952	2.1545	2.7741	3.7759	2.5865	3.1289	3.0656	2.5155		1.7512	2.5045	3.0552	2.5973	3.1355
H13	2.7511	4.4468	2.1609	1.0952	2.1545	2.7741	3.7759	3.1289	2.5865	2.5155	3.0656	1.7512		3.0552	2.5045	3.1355	2.5973
H14	4.1821	5.4063	2.7739	2.1536	1.0941	2.1564	2.4973	4.4134	4.7511	3.1053	2.5647	2.5045	3.0552		1.7485	2.5215	3.0722
H15	4.1821	5.4063	2.7739	2.1536	1.0941	2.1564	2.4973	4.7511	4.4134	2.5647	3.1053	3.0552	2.5045	1.7485		3.0722	2.5215
H16	5.2379	6.8896	4.2461	2.8200	2.1762	1.0920	1.7617	5.1837	5.4763	4.7774	4.4424	2.5973	3.1355	2.5215	3.0722		1.7618
H17	5.2379	6.8896	4.2461	2.8200	2.1762	1.0920	1.7617	5.4763	5.1837	4.4424	4.7774	3.1355	2.5973	3.0722	2.5215	1.7618

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	111.765	C1	C3	H10	109.174
C1	C3	H11	109.174	Cl2	C1	C3	111.908
Cl2	C1	H8	105.882	Cl2	C1	H9	105.882
C3	C1	H8	111.922	C3	C1	H9	111.922
C3	C4	C5	113.014	C3	C4	H12	109.548
C3	C4	H13	109.548	C4	C3	H10	109.940
C4	C3	H11	109.940	C4	C5	C6	113.111
C4	C5	H14	109.161	C4	C5	H15	109.161
C5	C4	H12	109.168	C5	C4	H13	109.168
C5	C6	H7	111.390	C5	C6	H16	111.228
C5	C6	H17	111.228	C6	C5	H14	109.540
C6	C5	H15	109.540	H7	C6	H16	107.628
H7	C6	H17	107.628	H8	C1	H9	108.967
H10	C3	H11	106.711	H12	C4	H13	106.164
H14	C5	H15	106.085	H16	C6	H17	107.548

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.512
2	Cl	-0.292
3	C	0.166
4	C	-0.456
5	C	-0.114
6	C	-0.561
7	H	0.141
8	H	0.192
9	H	0.192
10	H	0.167
11	H	0.167
12	H	0.161
13	H	0.161
14	H	0.145
15	H	0.145
16	H	0.148
17	H	0.148

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

	x	y	z	Total
	1.608	-1.777	0.000	2.396
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	13.614	-2.240	0.000
y	-2.240	12.037	0.000
z	0.000	0.000	9.703

<r²> (average value of r²) Å²

<r²>	406.668
(<r²>)^1/2	20.166

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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