CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-657.251868
Energy at 298.15K	-657.263776
HF Energy	-657.251868
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3003	45.94
2	A'	3038	2979	32.89
3	A'	3000	2942	27.77
4	A'	2987	2928	44.93
5	A'	2976	2917	37.91
6	A'	2963	2905	9.74
7	A'	1513	1484	4.11
8	A'	1504	1474	0.07
9	A'	1491	1462	1.09
10	A'	1489	1459	0.61
11	A'	1485	1456	0.07
12	A'	1417	1389	1.47
13	A'	1392	1365	0.04
14	A'	1366	1339	21.96
15	A'	1313	1287	11.85
16	A'	1247	1222	15.22
17	A'	1118	1096	2.02
18	A'	1051	1031	0.57
19	A'	1035	1015	8.57
20	A'	1002	983	0.72
21	A'	896	879	1.33
22	A'	699	685	54.72
23	A'	445	437	5.42
24	A'	339	333	1.03
25	A'	256	251	2.72
26	A'	116	114	1.31
27	A"	3100	3039	28.17
28	A"	3058	2999	77.08
29	A"	3045	2986	20.74
30	A"	3016	2957	23.87
31	A"	2992	2934	2.09
32	A"	1505	1475	6.12
33	A"	1328	1302	0.60
34	A"	1321	1295	0.53
35	A"	1281	1256	0.28
36	A"	1214	1191	0.09
37	A"	1102	1080	0.97
38	A"	968	949	0.01
39	A"	839	823	1.27
40	A"	756	742	0.13
41	A"	731	717	4.60
42	A"	250	245	0.00
43	A"	152	149	0.46
44	A"	93	91	0.18
45	A"	68	67	1.41

Unscaled Zero Point Vibrational Energy (zpe) 33010.4 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 32363.4 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 B97D3/6-31G*

A	B	C
0.49641	0.02591	0.02520

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.497	0.090	0.000
Cl2	-2.482	1.629	0.000
C3	0.000	0.376	0.000
C4	0.820	-0.925	0.000
C5	2.336	-0.673	0.000
C6	3.156	-1.969	0.000
H7	4.236	-1.760	0.000
H8	-1.805	-0.468	0.892
H9	-1.805	-0.468	-0.892
H10	0.254	0.981	-0.884
H11	0.254	0.981	0.884
H12	0.553	-1.532	0.883
H13	0.553	-1.532	-0.883
H14	2.601	-0.066	0.882
H15	2.601	-0.066	-0.882
H16	2.931	-2.579	0.888
H17	2.931	-2.579	-0.888

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8272	1.5237	2.5297	3.9078	5.0881	6.0236	1.0969	1.0969	2.1541	2.1541	2.7585	2.7585	4.1942	4.1942	5.2464	5.2464
Cl2	1.8272		2.7804	4.1750	5.3396	6.6884	7.5243	2.3778	2.3778	2.9479	2.9479	4.4697	4.4697	5.4301	5.4301	6.9142	6.9142
C3	1.5237	2.7804		1.5384	2.5606	3.9320	4.7439	2.1832	2.1832	1.1008	1.1008	2.1735	2.1735	2.7816	2.7816	4.2565	4.2565
C4	2.5297	4.1750	1.5384		1.5367	2.5584	3.5161	2.8098	2.8098	2.1760	2.1760	1.1038	1.1038	2.1651	2.1651	2.8253	2.8253
C5	3.9078	5.3396	2.5606	1.5367		1.5341	2.1890	4.2406	4.2406	2.8015	2.8015	2.1674	2.1674	1.1029	1.1029	2.1862	2.1862
C6	5.0881	6.6884	3.9320	2.5584	1.5341		1.0998	5.2590	5.2590	4.2312	4.2312	2.7837	2.7837	2.1700	2.1700	1.1010	1.1010
H7	6.0236	7.5243	4.7439	3.5161	2.1890	1.0998		6.2411	6.2411	4.9138	4.9138	3.7944	3.7944	2.5143	2.5143	1.7782	1.7782
H8	1.0969	2.3778	2.1832	2.8098	4.2406	5.2590	6.2411		1.7848	3.0813	2.5176	2.5859	3.1367	4.4238	4.7664	5.1853	5.4825
H9	1.0969	2.3778	2.1832	2.8098	4.2406	5.2590	6.2411	1.7848		2.5176	3.0813	3.1367	2.5859	4.7664	4.4238	5.4825	5.1853
H10	2.1541	2.9479	1.1008	2.1760	2.8015	4.2312	4.9138	3.0813	2.5176		1.7684	3.0858	2.5297	3.1178	2.5693	4.7940	4.4543
H11	2.1541	2.9479	1.1008	2.1760	2.8015	4.2312	4.9138	2.5176	3.0813	1.7684		2.5297	3.0858	2.5693	3.1178	4.4543	4.7940
H12	2.7585	4.4697	2.1735	1.1038	2.1674	2.7837	3.7944	2.5859	3.1367	3.0858	2.5297		1.7658	2.5187	3.0755	2.5994	3.1455
H13	2.7585	4.4697	2.1735	1.1038	2.1674	2.7837	3.7944	3.1367	2.5859	2.5297	3.0858	1.7658		3.0755	2.5187	3.1455	2.5994
H14	4.1942	5.4301	2.7816	2.1651	1.1029	2.1700	2.5143	4.4238	4.7664	3.1178	2.5693	2.5187	3.0755		1.7639	2.5353	3.0922
H15	4.1942	5.4301	2.7816	2.1651	1.1029	2.1700	2.5143	4.7664	4.4238	2.5693	3.1178	3.0755	2.5187	1.7639		3.0922	2.5353
H16	5.2464	6.9142	4.2565	2.8253	2.1862	1.1010	1.7782	5.1853	5.4825	4.7940	4.4543	2.5994	3.1455	2.5353	3.0922		1.7768
H17	5.2464	6.9142	4.2565	2.8253	2.1862	1.1010	1.7782	5.4825	5.1853	4.4543	4.7940	3.1455	2.5994	3.0922	2.5353	1.7768

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	111.793	C1	C3	H10	109.163
C1	C3	H11	109.163	Cl2	C1	C3	112.251
Cl2	C1	H8	106.535	Cl2	C1	H9	106.535
C3	C1	H8	111.386	C3	C1	H9	111.386
C3	C4	C5	113.013	C3	C4	H12	109.553
C3	C4	H13	109.553	C4	C3	H10	109.915
C4	C3	H11	109.915	C4	C5	C6	113.047
C4	C5	H14	109.086	C4	C5	H15	109.086
C5	C4	H12	109.175	C5	C4	H13	109.175
C5	C6	H7	111.502	C5	C6	H16	111.065
C5	C6	H17	111.065	C6	C5	H14	109.637
C6	C5	H15	109.637	H7	C6	H16	107.733
H7	C6	H17	107.733	H8	C1	H9	108.478
H10	C3	H11	106.755	H12	C4	H13	106.138
H14	C5	H15	106.110	H16	C6	H17	107.565

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.375
2	Cl	-0.099
3	C	-0.259
4	C	-0.267
5	C	-0.259
6	C	-0.455
7	H	0.151
8	H	0.193
9	H	0.193
10	H	0.160
11	H	0.160
12	H	0.139
13	H	0.139
14	H	0.141
15	H	0.141
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
	1.681	-1.851	0.000	2.500
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.295	4.334	0.000
y	4.334	-48.680	0.000
z	0.000	0.000	-45.242

Traceless
	x	y	z
x	-3.335	4.334	0.000
y	4.334	-0.911	0.000
z	0.000	0.000	4.246

Polar
3z²-r²	8.492
x²-y²	-1.615
xy	4.334
xz	0.000
yz	0.000

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

	x	y	z
x	11.401	-2.169	0.000
y	-2.169	9.994	0.000
z	0.000	0.000	7.959

<r²> (average value of r²) Å²

<r²>	409.093
(<r²>)^1/2	20.226

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

using model chemistry: B97D3/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	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: B97D3/6-31G*

States and conformations

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