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/CEP-121G

	hartrees
Energy at 0K	-36.061443
Energy at 298.15K	-36.068994
Nuclear repulsion energy	68.835991

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3000	54.29
2	A'	3057	2979	27.28
3	A'	3017	2940	15.33
4	A'	2984	2908	39.28
5	A'	1533	1493	10.08
6	A'	1518	1479	2.27
7	A'	1495	1457	1.77
8	A'	1432	1395	5.82
9	A'	1372	1337	6.92
10	A'	1285	1252	30.24
11	A'	1124	1096	1.51
12	A'	1033	1006	3.28
13	A'	903	880	14.75
14	A'	676	659	49.61
15	A'	343	334	5.38
16	A'	224	218	3.43
17	A"	3143	3063	34.77
18	A"	3080	3001	58.53
19	A"	3053	2976	3.05
20	A"	1521	1482	10.14
21	A"	1318	1284	0.05
22	A"	1244	1212	0.46
23	A"	1083	1055	1.45
24	A"	875	853	0.20
25	A"	762	742	4.38
26	A"	217	212	0.03
27	A"	107	104	1.94

Unscaled Zero Point Vibrational Energy (zpe) 20738.3 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 20209.5 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/CEP-121G

A	B	C
0.83856	0.07428	0.07098

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.612	0.000
C2	0.974	-0.577	0.000
C3	2.449	-0.085	0.000
Cl4	-1.809	0.008	0.000
H5	0.087	1.230	0.897
H6	0.087	1.230	-0.897
H7	0.785	-1.201	-0.883
H8	0.785	-1.201	0.883
H9	3.135	-0.942	0.000
H10	2.670	0.522	-0.889
H11	2.670	0.522	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5368	2.5462	1.9072	1.0931	1.0931	2.1637	2.1637	3.4990	2.8155	2.8155
C2	1.5368		1.5543	2.8440	2.2039	2.2039	1.0977	1.0977	2.1915	2.2073	2.2073
C3	2.5462	1.5543		4.2589	2.8488	2.8488	2.1892	2.1892	1.0975	1.0989	1.0989
Cl4	1.9072	2.8440	4.2589		2.4274	2.4274	2.9948	2.9948	5.0346	4.5952	4.5952
H5	1.0931	2.2039	2.8488	2.4274		1.7949	3.0929	2.5292	3.8491	3.2197	2.6787
H6	1.0931	2.2039	2.8488	2.4274	1.7949		2.5292	3.0929	3.8491	2.6787	3.2197
H7	2.1637	1.0977	2.1892	2.9948	3.0929	2.5292		1.7657	2.5239	2.5535	3.1080
H8	2.1637	1.0977	2.1892	2.9948	2.5292	3.0929	1.7657		2.5239	3.1080	2.5535
H9	3.4990	2.1915	1.0975	5.0346	3.8491	3.8491	2.5239	2.5239		1.7744	1.7744
H10	2.8155	2.2073	1.0989	4.5952	3.2197	2.6787	2.5535	3.1080	1.7744		1.7779
H11	2.8155	2.2073	1.0989	4.5952	2.6787	3.2197	3.1080	2.5535	1.7744	1.7779

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	110.913	C1	C2	H7	109.296
C1	C2	H8	109.296	C2	C1	Cl4	110.876
C2	C1	H5	112.772	C2	C1	H6	112.772
C2	C3	H9	110.278	C2	C3	H10	111.438
C2	C3	H11	111.438	C3	C2	H7	110.084
C3	C2	H8	110.084	Cl4	C1	H5	104.725
Cl4	C1	H6	104.725	H5	C1	H6	110.373
H7	C2	H8	107.084	H9	C3	H10	107.773
H9	C3	H11	107.773	H10	C3	H11	107.987

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.471
2	C	-0.156
3	C	-0.475
4	Cl	-0.051
5	H	0.193
6	H	0.193
7	H	0.156
8	H	0.156
9	H	0.162
10	H	0.147
11	H	0.147

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

	x	y	z	Total
	2.785	0.563	0.000	2.842
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.174	-0.194	0.000
y	-0.194	-32.058	0.000
z	0.000	0.000	-32.303

Traceless
	x	y	z
x	-3.994	-0.194	0.000
y	-0.194	2.181	0.000
z	0.000	0.000	1.813

Polar
3z²-r²	3.627
x²-y²	-4.117
xy	-0.194
xz	0.000
yz	0.000

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

	x	y	z
x	9.307	0.381	0.000
y	0.381	5.849	0.000
z	0.000	0.000	5.456

<r²> (average value of r²) Å²

<r²>	111.904
(<r²>)^1/2	10.578

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-36.061257
Energy at 298.15K	-36.068949
Nuclear repulsion energy	69.912871

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3063	24.35
2	A	3094	3015	37.51
3	A	3075	2996	73.59
4	A	3060	2982	22.61
5	A	3039	2962	6.85
6	A	2991	2915	29.92
7	A	2972	2896	37.97
8	A	1530	1491	9.49
9	A	1522	1483	9.85
10	A	1499	1460	4.88
11	A	1491	1453	4.51
12	A	1436	1399	9.06
13	A	1388	1352	1.52
14	A	1335	1301	37.17
15	A	1279	1246	5.84
16	A	1230	1199	0.50
17	A	1113	1085	0.72
18	A	1078	1051	1.08
19	A	1057	1030	3.66
20	A	904	881	7.10
21	A	858	836	7.55
22	A	796	776	18.34
23	A	596	581	31.00
24	A	411	400	3.00
25	A	286	278	1.33
26	A	208	202	1.68
27	A	128	125	1.20

Unscaled Zero Point Vibrational Energy (zpe) 20757.4 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 20228.1 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/CEP-121G

A	B	C
0.37936	0.10294	0.08877

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.135	0.926	0.318
C2	-1.187	0.556	-0.373
C3	-1.839	-0.747	0.151
Cl4	1.509	-0.346	-0.067
H5	0.543	1.876	-0.035
H6	0.058	0.923	1.409
H7	-1.872	1.406	-0.209
H8	-1.021	0.490	-1.457
H9	-2.787	-0.939	-0.368
H10	-1.180	-1.607	-0.012
H11	-2.050	-0.679	1.228

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5367	2.5927	1.9114	1.0924	1.0934	2.1300	2.1628	3.5337	2.8733	2.8596
C2	1.5367		1.5485	2.8590	2.2015	2.2042	1.1038	1.0984	2.1902	2.1935	2.1984
C3	2.5927	1.5485		3.3789	3.5475	2.8228	2.1828	2.1872	1.0977	1.0961	1.0994
Cl4	1.9114	2.8590	3.3789		2.4229	2.4279	3.8105	3.0053	4.3473	2.9707	3.8020
H5	1.0924	2.2015	3.5475	2.4229		1.7966	2.4663	2.5274	4.3729	3.8860	3.8527
H6	1.0934	2.2042	2.8228	2.4279	1.7966		2.5643	3.0926	3.8362	3.1551	2.6538
H7	2.1300	1.1038	2.1828	3.8105	2.4663	2.5643		1.7662	2.5220	3.0980	2.5380
H8	2.1628	1.0984	2.1872	3.0053	2.5274	3.0926	1.7662		2.5195	2.5519	3.1036
H9	3.5337	2.1902	1.0977	4.3473	4.3729	3.8362	2.5220	2.5195		1.7765	1.7763
H10	2.8733	2.1935	1.0961	2.9707	3.8860	3.1551	3.0980	2.5519	1.7765		1.7768
H11	2.8596	2.1984	1.0994	3.8020	3.8527	2.6538	2.5380	3.1036	1.7763	1.7768

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	114.360	C1	C2	H7	106.388
C1	C2	H8	109.192	C2	C1	Cl4	111.563
C2	C1	H5	112.629	C2	C1	H6	112.789
C2	C3	H9	110.571	C2	C3	H10	110.924
C2	C3	H11	111.118	C3	C2	H7	109.627
C3	C2	H8	110.291	Cl4	C1	H5	104.185
Cl4	C1	H6	104.489	H5	C1	H6	110.555
H7	C2	H8	106.640	H9	C3	H10	108.153
H9	C3	H11	107.898	H10	C3	H11	108.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.453
2	C	-0.177
3	C	-0.455
4	Cl	-0.065
5	H	0.200
6	H	0.192
7	H	0.143
8	H	0.160
9	H	0.152
10	H	0.164
11	H	0.139

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

	x	y	z	Total
	-2.152	1.596	0.377	2.706
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.174	0.531	0.240
y	0.531	-31.353	0.470
z	0.240	0.470	-32.363

Traceless
	x	y	z
x	-3.316	0.531	0.240
y	0.531	2.416	0.470
z	0.240	0.470	0.900

Polar
3z²-r²	1.800
x²-y²	-3.821
xy	0.531
xz	0.240
yz	0.470

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

	x	y	z
x	7.982	-0.885	-0.186
y	-0.885	6.728	0.218
z	-0.186	0.218	5.622

<r²> (average value of r²) Å²

<r²>	99.095
(<r²>)^1/2	9.955

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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