CCCBDB calculation results Page

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

Conformer 1 (anti)

Jump to S1C2

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-578.366366
Energy at 298.15K	-578.373889
Nuclear repulsion energy	157.253028

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	3029	22.43
2	A'	3017	2976	28.70
3	A'	2997	2956	8.89
4	A'	2984	2943	18.85
5	A'	1473	1453	5.79
6	A'	1457	1437	0.82
7	A'	1450	1430	1.18
8	A'	1374	1355	2.03
9	A'	1332	1314	8.06
10	A'	1246	1229	24.90
11	A'	1094	1079	0.56
12	A'	1026	1012	2.08
13	A'	890	878	16.57
14	A'	721	711	38.55
15	A'	354	349	3.39
16	A'	226	223	2.17
17	A"	3082	3040	27.99
18	A"	3061	3019	21.33
19	A"	3035	2994	0.27
20	A"	1462	1442	7.92
21	A"	1284	1266	0.03
22	A"	1211	1194	0.21
23	A"	1065	1050	1.56
24	A"	848	837	0.13
25	A"	736	726	4.80
26	A"	220	217	0.02
27	A"	117	116	1.39

Unscaled Zero Point Vibrational Energy (zpe) 20415.6 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 20136.0 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 PBEPBE/6-31G**

A	B	C
0.85783	0.07773	0.07428

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.585	0.000
C2	0.915	-0.634	0.000
C3	2.392	-0.217	0.000
Cl4	-1.757	0.119	0.000
H5	0.154	1.208	0.894
H6	0.154	1.208	-0.894
H7	0.692	-1.254	-0.885
H8	0.692	-1.254	0.885
H9	3.047	-1.102	0.000
H10	2.643	0.384	-0.891
H11	2.643	0.384	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5240	2.5227	1.8176	1.1010	1.1010	2.1545	2.1545	3.4833	2.7958	2.7958
C2	1.5240		1.5344	2.7760	2.1845	2.1845	1.1035	1.1035	2.1832	2.1936	2.1936
C3	2.5227	1.5344		4.1623	2.7997	2.7997	2.1792	2.1792	1.1014	1.1031	1.1031
Cl4	1.8176	2.7760	4.1623		2.3747	2.3747	2.9432	2.9432	4.9571	4.4964	4.4964
H5	1.1010	2.1845	2.7997	2.3747		1.7883	3.0849	2.5200	3.8091	3.1712	2.6214
H6	1.1010	2.1845	2.7997	2.3747	1.7883		2.5200	3.0849	3.8091	2.6214	3.1712
H7	2.1545	1.1035	2.1792	2.9432	3.0849	2.5200		1.7705	2.5212	2.5468	3.1048
H8	2.1545	1.1035	2.1792	2.9432	2.5200	3.0849	1.7705		2.5212	3.1048	2.5468
H9	3.4833	2.1832	1.1014	4.9571	3.8091	3.8091	2.5212	2.5212		1.7790	1.7790
H10	2.7958	2.1936	1.1031	4.4964	3.1712	2.6214	2.5468	3.1048	1.7790		1.7811
H11	2.7958	2.1936	1.1031	4.4964	2.6214	3.1712	3.1048	2.5468	1.7790	1.7811

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	111.149	C1	C2	H7	109.114
C1	C2	H8	109.114	C2	C1	Cl4	112.053
C2	C1	H5	111.640	C2	C1	H6	111.640
C2	C3	H9	110.772	C2	C3	H10	111.504
C2	C3	H11	111.504	C3	C2	H7	110.332
C3	C2	H8	110.332	Cl4	C1	H5	106.298
Cl4	C1	H6	106.298	H5	C1	H6	108.608
H7	C2	H8	106.685	H9	C3	H10	107.601
H9	C3	H11	107.601	H10	C3	H11	107.672

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.330
2	C	-0.208
3	C	-0.376
4	Cl	-0.083
5	H	0.167
6	H	0.167
7	H	0.138
8	H	0.138
9	H	0.133
10	H	0.127
11	H	0.127

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

	x	y	z	Total
	2.298	0.290	0.000	2.316
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.149	0.113	0.000
y	0.113	-32.247	0.000
z	0.000	0.000	-32.521

Traceless
	x	y	z
x	-2.765	0.113	0.000
y	0.113	1.588	0.000
z	0.000	0.000	1.177

Polar
3z²-r²	2.354
x²-y²	-2.902
xy	0.113
xz	0.000
yz	0.000

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

	x	y	z
x	8.557	0.013	0.000
y	0.013	5.642	0.000
z	0.000	0.000	5.357

<r²> (average value of r²) Å²

<r²>	154.192
(<r²>)^1/2	12.417

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-578.366407
Energy at 298.15K	-578.374072
Nuclear repulsion energy	161.169245

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3044	14.14
2	A	3079	3037	17.41
3	A	3066	3024	29.52
4	A	3028	2987	22.14
5	A	3016	2975	6.58
6	A	2988	2947	19.70
7	A	2970	2929	18.99
8	A	1472	1452	5.96
9	A	1465	1445	7.02
10	A	1443	1423	2.82
11	A	1437	1417	3.82
12	A	1378	1359	6.90
13	A	1339	1321	0.85
14	A	1296	1278	31.34
15	A	1247	1230	4.32
16	A	1204	1188	0.52
17	A	1084	1069	1.30
18	A	1057	1043	1.45
19	A	1025	1011	2.56
20	A	884	871	10.54
21	A	848	836	4.25
22	A	773	763	20.84
23	A	642	633	20.15
24	A	415	409	1.64
25	A	291	287	0.76
26	A	212	209	1.38
27	A	137	136	0.91

Unscaled Zero Point Vibrational Energy (zpe) 20441.2 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 20161.1 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 PBEPBE/6-31G**

A	B	C
0.39247	0.10774	0.09275

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.178	0.888	0.307
C2	-1.157	0.565	-0.355
C3	-1.814	-0.725	0.143
Cl4	1.463	-0.348	-0.068
H5	0.580	1.852	-0.038
H6	0.092	0.910	1.405
H7	-1.820	1.429	-0.155
H8	-1.016	0.528	-1.449
H9	-2.782	-0.892	-0.355
H10	-1.172	-1.596	-0.058
H11	-1.997	-0.685	1.231

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5247	2.5681	1.8216	1.0998	1.1012	2.1207	2.1542	3.5166	2.8511	2.8384
C2	1.5247		1.5308	2.7887	2.1845	2.1850	1.1071	1.1040	2.1824	2.1819	2.1868
C3	2.5681	1.5308		3.3047	3.5214	2.8096	2.1741	2.1776	1.1014	1.1013	1.1033
Cl4	1.8216	2.7887	3.3047		2.3706	2.3731	3.7334	2.9693	4.2886	2.9153	3.7104
H5	1.0998	2.1845	3.5214	2.3706		1.7907	2.4393	2.5082	4.3506	3.8678	3.8318
H6	1.1012	2.1850	2.8096	2.3731	1.7907		2.5207	3.0851	3.8209	3.1655	2.6335
H7	2.1207	1.1071	2.1741	3.7334	2.4393	2.5207		1.7704	2.5201	3.0954	2.5334
H8	2.1542	1.1040	2.1776	2.9693	2.5082	3.0851	1.7704		2.5163	2.5439	3.1008
H9	3.5166	2.1824	1.1014	4.2886	4.3506	3.8209	2.5201	2.5163		1.7821	1.7813
H10	2.8511	2.1819	1.1013	2.9153	3.8678	3.1655	3.0954	2.5439	1.7821		1.7813
H11	2.8384	2.1868	1.1033	3.7104	3.8318	2.6335	2.5334	3.1008	1.7813	1.7813

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	114.379	C1	C2	H7	106.284
C1	C2	H8	109.014	C2	C1	Cl4	112.593
C2	C1	H5	111.657	C2	C1	H6	111.613
C2	C3	H9	110.961	C2	C3	H10	110.929
C2	C3	H11	111.197	C3	C2	H7	109.966
C3	C2	H8	110.431	Cl4	C1	H5	105.818
Cl4	C1	H6	105.924	H5	C1	H6	108.894
H7	C2	H8	106.394	H9	C3	H10	108.012
H9	C3	H11	107.789	H10	C3	H11	107.807

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.325
2	C	-0.216
3	C	-0.365
4	Cl	-0.088
5	H	0.168
6	H	0.167
7	H	0.127
8	H	0.138
9	H	0.125
10	H	0.147
11	H	0.121

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

	x	y	z	Total
	-1.736	1.285	0.301	2.181
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.514	0.340	0.162
y	0.340	-31.573	0.400
z	0.162	0.400	-32.525

Traceless
	x	y	z
x	-2.465	0.340	0.162
y	0.340	1.947	0.400
z	0.162	0.400	0.518

Polar
3z²-r²	1.037
x²-y²	-2.941
xy	0.340
xz	0.162
yz	0.400

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

	x	y	z
x	7.525	-0.560	-0.119
y	-0.560	6.342	0.128
z	-0.119	0.128	5.473

<r²> (average value of r²) Å²

<r²>	132.153
(<r²>)^1/2	11.496

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

using model chemistry: PBEPBE/6-31G**

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: PBEPBE/6-31G**

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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