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 HF/cc-pVTZ

	hartrees
Energy at 0K	-577.247356
Energy at 298.15K	-577.255220
Nuclear repulsion energy	158.864316

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 HF/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	2939	44.87
2	A'	3222	2933	32.44
3	A'	3179	2893	12.52
4	A'	3155	2871	31.23
5	A'	1628	1482	5.37
6	A'	1615	1470	1.04
7	A'	1610	1465	2.00
8	A'	1539	1400	0.66
9	A'	1502	1367	9.36
10	A'	1399	1273	31.87
11	A'	1202	1094	0.57
12	A'	1101	1002	1.53
13	A'	965	878	9.98
14	A'	785	715	56.21
15	A'	385	350	4.11
16	A'	254	231	2.25
17	A"	3285	2990	23.16
18	A"	3222	2933	52.97
19	A"	3197	2910	4.40
20	A"	1615	1470	6.63
21	A"	1428	1300	0.00
22	A"	1352	1231	0.28
23	A"	1189	1082	0.59
24	A"	937	853	0.05
25	A"	804	731	2.12
26	A"	251	228	0.01
27	A"	126	114	1.85

Unscaled Zero Point Vibrational Energy (zpe) 22087.4 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 20101.7 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 HF/cc-pVTZ

A	B	C
0.87665	0.07909	0.07556

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.587	0.000
C2	0.901	-0.633	0.000
C3	2.375	-0.236	0.000
Cl4	-1.739	0.129	0.000
H5	0.150	1.195	0.878
H6	0.150	1.195	-0.878
H7	0.678	-1.238	-0.871
H8	0.678	-1.238	0.871
H9	3.006	-1.116	0.000
H10	2.626	0.351	-0.877
H11	2.626	0.351	0.877

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5164	2.5135	1.7986	1.0781	1.0781	2.1328	2.1328	3.4549	2.7787	2.7787
C2	1.5164		1.5266	2.7473	2.1620	2.1620	1.0833	1.0833	2.1600	2.1710	2.1710
C3	2.5135	1.5266		4.1301	2.7872	2.7872	2.1541	2.1541	1.0829	1.0846	1.0846
Cl4	1.7986	2.7473	4.1301		2.3401	2.3401	2.9100	2.9100	4.9055	4.4580	4.4580
H5	1.0781	2.1620	2.7872	2.3401		1.7559	3.0421	2.4895	3.7773	3.1501	2.6162
H6	1.0781	2.1620	2.7872	2.3401	1.7559		2.4895	3.0421	3.7773	2.6162	3.1501
H7	2.1328	1.0833	2.1541	2.9100	3.0421	2.4895		1.7410	2.4881	2.5137	3.0613
H8	2.1328	1.0833	2.1541	2.9100	2.4895	3.0421	1.7410		2.4881	3.0613	2.5137
H9	3.4549	2.1600	1.0829	4.9055	3.7773	3.7773	2.4881	2.4881		1.7507	1.7507
H10	2.7787	2.1710	1.0846	4.4580	3.1501	2.6162	2.5137	3.0613	1.7507		1.7535
H11	2.7787	2.1710	1.0846	4.4580	2.6162	3.1501	3.0613	2.5137	1.7507	1.7535

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	111.378	C1	C2	H7	109.116
C1	C2	H8	109.116	C2	C1	Cl4	111.659
C2	C1	H5	111.766	C2	C1	H6	111.766
C2	C3	H9	110.581	C2	C3	H10	111.368
C2	C3	H11	111.368	C3	C2	H7	110.087
C3	C2	H8	110.087	Cl4	C1	H5	106.151
Cl4	C1	H6	106.151	H5	C1	H6	109.036
H7	C2	H8	106.945	H9	C3	H10	107.742
H9	C3	H11	107.742	H10	C3	H11	107.880

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.064
2	C	-0.161
3	C	-0.302
4	Cl	-0.233
5	H	0.124
6	H	0.124
7	H	0.109
8	H	0.109
9	H	0.111
10	H	0.093
11	H	0.093

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

	x	y	z	Total
	2.401	0.320	0.000	2.423
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.348	0.153	0.000
y	0.153	-32.692	0.000
z	0.000	0.000	-32.801

Traceless
	x	y	z
x	-3.602	0.153	0.000
y	0.153	1.883	0.000
z	0.000	0.000	1.719

Polar
3z²-r²	3.438
x²-y²	-3.657
xy	0.153
xz	0.000
yz	0.000

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

	x	y	z
x	8.920	0.054	0.000
y	0.054	6.163	0.000
z	0.000	0.000	5.787

<r²> (average value of r²) Å²

<r²>	152.211
(<r²>)^1/2	12.337

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at HF/cc-pVTZ

	hartrees
Energy at 0K	-577.246832
Energy at 298.15K	-577.254797
Nuclear repulsion energy	162.555907

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 HF/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	2992	16.58
2	A	3240	2949	48.48
3	A	3233	2942	29.05
4	A	3217	2928	47.19
5	A	3194	2906	7.65
6	A	3161	2876	24.02
7	A	3149	2865	35.93
8	A	1624	1478	3.02
9	A	1619	1474	7.39
10	A	1606	1462	5.19
11	A	1600	1457	1.70
12	A	1544	1405	4.51
13	A	1504	1368	0.61
14	A	1451	1320	39.39
15	A	1393	1268	3.84
16	A	1338	1218	0.69
17	A	1196	1089	0.11
18	A	1172	1067	0.71
19	A	1118	1017	4.01
20	A	968	881	4.07
21	A	916	834	8.55
22	A	854	777	15.97
23	A	697	634	33.62
24	A	450	409	2.24
25	A	315	287	0.80
26	A	228	207	1.05
27	A	138	126	1.09

Unscaled Zero Point Vibrational Energy (zpe) 22105.1 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 20117.9 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 HF/cc-pVTZ

A	B	C
0.40444	0.10822	0.09371

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.184	0.871	0.312
C2	-1.140	0.558	-0.361
C3	-1.823	-0.707	0.145
Cl4	1.457	-0.346	-0.068
H5	0.578	1.817	-0.019
H6	0.094	0.882	1.387
H7	-1.786	1.414	-0.183
H8	-0.987	0.500	-1.432
H9	-2.778	-0.844	-0.348
H10	-1.219	-1.584	-0.046
H11	-2.005	-0.650	1.213

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5175	2.5579	1.8023	1.0771	1.0784	2.1023	2.1334	3.4851	2.8499	2.8138
C2	1.5175		1.5239	2.7656	2.1572	2.1640	1.0871	1.0836	2.1560	2.1666	2.1649
C3	2.5579	1.5239		3.3067	3.4872	2.7823	2.1466	2.1542	1.0833	1.0817	1.0849
Cl4	1.8023	2.7656	3.3067		2.3353	2.3414	3.6919	2.9240	4.2734	2.9488	3.7045
H5	1.0771	2.1572	3.4872	2.3353		1.7565	2.4039	2.4865	4.2954	3.8466	3.7790
H6	1.0784	2.1640	2.7823	2.3414	1.7565		2.5068	3.0434	3.7729	3.1396	2.6052
H7	2.1023	1.0871	2.1466	3.6919	2.4039	2.5068		1.7421	2.4716	3.0543	2.5021
H8	2.1334	1.0836	2.1542	2.9240	2.4865	3.0434	1.7421		2.4874	2.5132	3.0587
H9	3.4851	2.1560	1.0833	4.2734	4.2954	3.7729	2.4716	2.4874		1.7518	1.7519
H10	2.8499	2.1666	1.0817	2.9488	3.8466	3.1396	3.0543	2.5132	1.7518		1.7531
H11	2.8138	2.1649	1.0849	3.7045	3.7790	2.6052	2.5021	3.0587	1.7519	1.7531

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	114.498	C1	C2	H7	106.467
C1	C2	H8	109.066	C2	C1	Cl4	112.551
C2	C1	H5	111.356	C2	C1	H6	111.836
C2	C3	H9	110.429	C2	C3	H10	111.377
C2	C3	H11	111.046	C3	C2	H7	109.456
C3	C2	H8	110.262	Cl4	C1	H5	105.612
Cl4	C1	H6	105.996	H5	C1	H6	109.153
H7	C2	H8	106.750	H9	C3	H10	108.029
H9	C3	H11	107.802	H10	C3	H11	108.023

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.078
2	C	-0.169
3	C	-0.292
4	Cl	-0.235
5	H	0.137
6	H	0.123
7	H	0.101
8	H	0.108
9	H	0.104
10	H	0.113
11	H	0.087

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

	x	y	z	Total
	-1.829	1.408	0.338	2.332
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.393	0.355	0.163
y	0.355	-32.083	0.480
z	0.163	0.480	-32.888

Traceless
	x	y	z
x	-2.908	0.355	0.163
y	0.355	2.058	0.480
z	0.163	0.480	0.850

Polar
3z²-r²	1.700
x²-y²	-3.310
xy	0.355
xz	0.163
yz	0.480

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

	x	y	z
x	7.880	-0.519	-0.126
y	-0.519	6.824	0.133
z	-0.126	0.133	5.943

<r²> (average value of r²) Å²

<r²>	131.261
(<r²>)^1/2	11.457

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

using model chemistry: HF/cc-pVTZ

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: HF/cc-pVTZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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