CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	anti	¹A^'
1	2	no	gauche	¹A

Conformer 1 (anti)

Jump to S1C2

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-133.468252
Energy at 298.15K	-133.475783
Nuclear repulsion energy	108.251179

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3014	51.00
2	A'	3119	2998	23.71
3	A'	3071	2952	14.94
4	A'	3038	2920	32.25
5	A'	1533	1473	14.45
6	A'	1521	1462	3.51
7	A'	1502	1444	2.87
8	A'	1438	1382	12.00
9	A'	1380	1326	7.67
10	A'	1298	1248	16.61
11	A'	1139	1095	2.29
12	A'	1049	1009	4.02
13	A'	916	880	18.43
14	A'	679	653	41.61
15	A'	345	332	5.33
16	A'	229	220	3.03
17	A"	3201	3077	33.86
18	A"	3137	3015	56.84
19	A"	3111	2991	2.70
20	A"	1522	1463	13.54
21	A"	1320	1269	0.23
22	A"	1251	1202	0.02
23	A"	1085	1043	0.90
24	A"	883	849	0.34
25	A"	773	743	9.01
26	A"	216	207	0.02
27	A"	107	103	1.74

Unscaled Zero Point Vibrational Energy (zpe) 20998.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 20184.0 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/LANL2DZ

A	B	C
0.84236	0.07512	0.07178

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.611	0.000
C2	0.966	-0.574	0.000
C3	2.435	-0.088	0.000
Cl4	-1.799	0.009	0.000
H5	0.090	1.228	0.897
H6	0.090	1.228	-0.897
H7	0.778	-1.198	-0.883
H8	0.778	-1.198	0.883
H9	3.120	-0.944	0.000
H10	2.656	0.519	-0.888
H11	2.656	0.519	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5288	2.5333	1.8967	1.0922	1.0922	2.1574	2.1574	3.4863	2.8023	2.8023
C2	1.5288		1.5471	2.8256	2.1948	2.1948	1.0972	1.0972	2.1855	2.1997	2.1997
C3	2.5333	1.5471		4.2348	2.8344	2.8344	2.1814	2.1814	1.0969	1.0983	1.0983
Cl4	1.8967	2.8256	4.2348		2.4201	2.4201	2.9784	2.9784	5.0103	4.5710	4.5710
H5	1.0922	2.1948	2.8344	2.4201		1.7939	3.0857	2.5209	3.8346	3.2055	2.6622
H6	1.0922	2.1948	2.8344	2.4201	1.7939		2.5209	3.0857	3.8346	2.6622	3.2055
H7	2.1574	1.0972	2.1814	2.9784	3.0857	2.5209		1.7651	2.5162	2.5448	3.1004
H8	2.1574	1.0972	2.1814	2.9784	2.5209	3.0857	1.7651		2.5162	3.1004	2.5448
H9	3.4863	2.1855	1.0969	5.0103	3.8346	3.8346	2.5162	2.5162		1.7737	1.7737
H10	2.8023	2.1997	1.0983	4.5710	3.2055	2.6622	2.5448	3.1004	1.7737		1.7770
H11	2.8023	2.1997	1.0983	4.5710	2.6622	3.2055	3.1004	2.5448	1.7737	1.7770

picture of Propane, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.895	C1	C2	H7	109.382
C1	C2	H8	109.382	C2	C1	Cl4	110.693
C2	C1	H5	112.670	C2	C1	H6	112.670
C2	C3	H9	110.343	C2	C3	H10	111.382
C2	C3	H11	111.382	C3	C2	H7	110.000
C3	C2	H8	110.000	Cl4	C1	H5	104.916
Cl4	C1	H6	104.916	H5	C1	H6	110.417
H7	C2	H8	107.098	H9	C3	H10	107.797
H9	C3	H11	107.797	H10	C3	H11	107.990

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.489
2	C	-0.271
3	C	-0.625
4	Cl	-0.114
5	H	0.241
6	H	0.241
7	H	0.205
8	H	0.205
9	H	0.213
10	H	0.197
11	H	0.197

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

	x	y	z	Total
	2.756	0.536	0.000	2.807
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.395	-0.090	0.000
y	-0.090	-31.212	0.000
z	0.000	0.000	-31.498

Traceless
	x	y	z
x	-4.040	-0.090	0.000
y	-0.090	2.235	0.000
z	0.000	0.000	1.805

Polar
3z²-r²	3.610
x²-y²	-4.183
xy	-0.090
xz	0.000
yz	0.000

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

	x	y	z
x	8.141	0.443	0.000
y	0.443	4.883	0.000
z	0.000	0.000	4.504

<r²> (average value of r²) Å²

<r²>	125.641
(<r²>)^1/2	11.209

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-133.468147
Energy at 298.15K	-133.475824
Nuclear repulsion energy	109.694894

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3076	24.46
2	A	3149	3027	34.99
3	A	3132	3010	68.76
4	A	3121	3000	21.45
5	A	3097	2977	6.85
6	A	3044	2926	25.84
7	A	3029	2912	35.09
8	A	1532	1472	12.14
9	A	1522	1463	13.48
10	A	1502	1443	8.79
11	A	1498	1440	5.20
12	A	1441	1385	14.41
13	A	1396	1342	1.22
14	A	1342	1290	26.01
15	A	1286	1236	2.10
16	A	1238	1190	0.64
17	A	1125	1081	1.17
18	A	1085	1043	1.23
19	A	1070	1028	2.80
20	A	915	880	10.11
21	A	872	838	7.71
22	A	806	775	23.02
23	A	599	576	25.10
24	A	417	401	2.95
25	A	289	278	1.56
26	A	210	202	1.66
27	A	128	123	1.36

Unscaled Zero Point Vibrational Energy (zpe) 21021.5 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 20205.9 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/LANL2DZ

A	B	C
0.38021	0.10478	0.09009

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.135	0.926	0.315
C2	-1.181	0.556	-0.369
C3	-1.818	-0.748	0.150
Cl4	1.495	-0.345	-0.067
H5	0.543	1.873	-0.044
H6	0.058	0.930	1.405
H7	-1.873	1.397	-0.198
H8	-1.021	0.495	-1.453
H9	-2.770	-0.942	-0.360
H10	-1.156	-1.603	-0.025
H11	-2.018	-0.689	1.229

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5285	2.5780	1.9005	1.0918	1.0925	2.1255	2.1563	3.5195	2.8598	2.8427
C2	1.5285		1.5413	2.8397	2.1936	2.1952	1.1029	1.0978	2.1840	2.1861	2.1914
C3	2.5780	1.5413		3.3449	3.5333	2.8122	2.1740	2.1796	1.0972	1.0958	1.0986
Cl4	1.9005	2.8397	3.3449		2.4141	2.4199	3.7945	2.9935	4.3168	2.9343	3.7605
H5	1.0918	2.1936	3.5333	2.4141		1.7958	2.4674	2.5162	4.3591	3.8690	3.8399
H6	1.0925	2.1952	2.8122	2.4199	1.7958		2.5526	3.0856	3.8230	3.1514	2.6384
H7	2.1255	1.1029	2.1740	3.7945	2.4674	2.5526		1.7649	2.5106	3.0896	2.5313
H8	2.1563	1.0978	2.1796	2.9935	2.5162	3.0856	1.7649		2.5135	2.5413	3.0964
H9	3.5195	2.1840	1.0972	4.3168	4.3591	3.8230	2.5106	2.5135		1.7763	1.7759
H10	2.8598	2.1861	1.0958	2.9343	3.8690	3.1514	3.0896	2.5413	1.7763		1.7756
H11	2.8427	2.1914	1.0986	3.7605	3.8399	2.6384	2.5313	3.0964	1.7759	1.7756

picture of Propane, 1-chloro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.240	C1	C2	H7	106.637
C1	C2	H8	109.282	C2	C1	Cl4	111.356
C2	C1	H5	112.624	C2	C1	H6	112.708
C2	C3	H9	110.602	C2	C3	H10	110.853
C2	C3	H11	111.109	C3	C2	H7	109.488
C3	C2	H8	110.225	Cl4	C1	H5	104.283
Cl4	C1	H6	104.654	H5	C1	H6	110.607
H7	C2	H8	106.640	H9	C3	H10	108.187
H9	C3	H11	107.947	H10	C3	H11	108.025

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.491
2	C	-0.281
3	C	-0.607
4	Cl	-0.120
5	H	0.249
6	H	0.240
7	H	0.186
8	H	0.210
9	H	0.203
10	H	0.221
11	H	0.190

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

	x	y	z	Total
	-2.138	1.579	0.349	2.681
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.424	0.440	0.197
y	0.440	-30.534	0.457
z	0.197	0.457	-31.512

Traceless
	x	y	z
x	-3.402	0.440	0.197
y	0.440	2.434	0.457
z	0.197	0.457	0.967

Polar
3z²-r²	1.935
x²-y²	-3.891
xy	0.440
xz	0.197
yz	0.457

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

	x	y	z
x	6.776	-0.902	-0.226
y	-0.902	5.828	0.235
z	-0.226	0.235	4.657

<r²> (average value of r²) Å²

<r²>	111.013
(<r²>)^1/2	10.536

All results from a given calculation for CH₂ClCH₂CH₃ (Propane, 1-chloro-)

using model chemistry: B3LYP/LANL2DZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

	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 CH2ClCH2CH3 (Propane, 1-chloro-)

using model chemistry: B3LYP/LANL2DZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

All results from a given calculation for CH₂ClCH₂CH₃ (Propane, 1-chloro-)