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 mPW1PW91/6-311G**

	hartrees
Energy at 0K	-578.776080
Energy at 298.15K	-578.783726
Nuclear repulsion energy	158.585271

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	2999	27.33
2	A'	3102	2967	26.91
3	A'	3070	2937	10.83
4	A'	3052	2920	22.02
5	A'	1510	1445	8.29
6	A'	1495	1430	1.03
7	A'	1488	1424	1.91
8	A'	1414	1353	2.93
9	A'	1380	1321	11.52
10	A'	1295	1239	22.53
11	A'	1130	1081	0.90
12	A'	1058	1013	1.96
13	A'	918	878	15.28
14	A'	753	720	40.97
15	A'	365	349	3.09
16	A'	232	222	2.06
17	A"	3165	3028	21.36
18	A"	3128	2993	32.50
19	A"	3104	2970	0.00
20	A"	1500	1435	9.76
21	A"	1328	1271	0.13
22	A"	1251	1197	0.51
23	A"	1105	1057	2.30
24	A"	875	837	0.03
25	A"	755	722	4.62
26	A"	225	215	0.04
27	A"	119	114	1.38

Unscaled Zero Point Vibrational Energy (zpe) 20976.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 20068.2 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 mPW1PW91/6-311G**

A	B	C
0.87156	0.07902	0.07551

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.584	0.000
C2	0.903	-0.632	0.000
C3	2.374	-0.229	0.000
Cl4	-1.741	0.126	0.000
H5	0.153	1.198	0.887
H6	0.153	1.198	-0.887
H7	0.678	-1.243	-0.878
H8	0.678	-1.243	0.878
H9	3.015	-1.112	0.000
H10	2.626	0.363	-0.883
H11	2.626	0.363	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5142	2.5093	1.7998	1.0893	1.0893	2.1377	2.1377	3.4597	2.7793	2.7793
C2	1.5142		1.5252	2.7498	2.1671	2.1671	1.0930	1.0930	2.1666	2.1770	2.1770
C3	2.5093	1.5252		4.1298	2.7850	2.7850	2.1617	2.1617	1.0914	1.0930	1.0930
Cl4	1.7998	2.7498	4.1298		2.3495	2.3495	2.9150	2.9150	4.9145	4.4613	4.4613
H5	1.0893	2.1671	2.7850	2.3495		1.7735	3.0576	2.4972	3.7838	3.1537	2.6102
H6	1.0893	2.1671	2.7850	2.3495	1.7735		2.4972	3.0576	3.7838	2.6102	3.1537
H7	2.1377	1.0930	2.1617	2.9150	3.0576	2.4972		1.7551	2.4997	2.5246	3.0780
H8	2.1377	1.0930	2.1617	2.9150	2.4972	3.0576	1.7551		2.4997	3.0780	2.5246
H9	3.4597	2.1666	1.0914	4.9145	3.7838	3.7838	2.4997	2.4997		1.7631	1.7631
H10	2.7793	2.1770	1.0930	4.4613	3.1537	2.6102	2.5246	3.0780	1.7631		1.7665
H11	2.7793	2.1770	1.0930	4.4613	2.6102	3.1537	3.0780	2.5246	1.7631	1.7665

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	111.299	C1	C2	H7	109.085
C1	C2	H8	109.085	C2	C1	Cl4	111.857
C2	C1	H5	111.643	C2	C1	H6	111.643
C2	C3	H9	110.697	C2	C3	H10	111.435
C2	C3	H11	111.435	C3	C2	H7	110.218
C3	C2	H8	110.218	Cl4	C1	H5	106.206
Cl4	C1	H6	106.206	H5	C1	H6	108.988
H7	C2	H8	106.821	H9	C3	H10	107.636
H9	C3	H11	107.636	H10	C3	H11	107.825

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.319
2	C	-0.266
3	C	-0.343
4	Cl	-0.116
5	H	0.180
6	H	0.180
7	H	0.150
8	H	0.150
9	H	0.134
10	H	0.125
11	H	0.125

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

	x	y	z	Total
	2.363	0.279	0.000	2.380
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.860	0.132	0.000
y	0.132	-32.721	0.000
z	0.000	0.000	-32.882

Traceless
	x	y	z
x	-3.058	0.132	0.000
y	0.132	1.650	0.000
z	0.000	0.000	1.408

Polar
3z²-r²	2.817
x²-y²	-3.139
xy	0.132
xz	0.000
yz	0.000

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

	x	y	z
x	8.929	0.067	0.000
y	0.067	5.828	0.000
z	0.000	0.000	5.396

<r²> (average value of r²) Å²

<r²>	152.341
(<r²>)^1/2	12.343

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-578.776067
Energy at 298.15K	-578.783845
Nuclear repulsion energy	162.488482

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3030	13.20
2	A	3144	3008	21.72
3	A	3131	2995	37.41
4	A	3107	2973	23.74
5	A	3091	2958	3.76
6	A	3057	2924	20.23
7	A	3047	2915	22.06
8	A	1509	1444	7.23
9	A	1503	1438	9.23
10	A	1482	1418	4.06
11	A	1476	1413	4.92
12	A	1420	1358	7.15
13	A	1386	1326	0.27
14	A	1345	1286	32.31
15	A	1292	1236	2.42
16	A	1245	1191	0.81
17	A	1121	1072	0.72
18	A	1095	1048	2.09
19	A	1060	1014	3.05
20	A	911	872	9.38
21	A	873	836	4.96
22	A	799	764	21.24
23	A	670	641	21.31
24	A	424	406	1.79
25	A	298	285	0.67
26	A	215	205	0.95
27	A	136	130	0.80

Unscaled Zero Point Vibrational Energy (zpe) 21001.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 20091.6 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 mPW1PW91/6-311G**

A	B	C
0.40036	0.10914	0.09419

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.181	0.877	0.310
C2	-1.142	0.561	-0.357
C3	-1.808	-0.713	0.144
Cl4	1.451	-0.346	-0.068
H5	0.581	1.831	-0.027
H6	0.091	0.890	1.396
H7	-1.798	1.419	-0.173
H8	-0.992	0.510	-1.439
H9	-2.766	-0.872	-0.355
H10	-1.181	-1.585	-0.047
H11	-1.995	-0.662	1.220

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5148	2.5513	1.8035	1.0883	1.0897	2.1076	2.1373	3.4900	2.8363	2.8165
C2	1.5148		1.5220	2.7625	2.1660	2.1684	1.0963	1.0934	2.1652	2.1687	2.1706
C3	2.5513	1.5220		3.2868	3.4939	2.7822	2.1556	2.1608	1.0915	1.0911	1.0933
Cl4	1.8035	2.7625	3.2868		2.3451	2.3495	3.6994	2.9295	4.2595	2.9099	3.6932
H5	1.0883	2.1660	3.4939	2.3451		1.7749	2.4185	2.4924	4.3142	3.8442	3.7958
H6	1.0897	2.1684	2.7822	2.3495	1.7749		2.5115	3.0583	3.7851	3.1345	2.6062
H7	2.1076	1.0963	2.1556	3.6994	2.4185	2.5115		1.7553	2.4937	3.0700	2.5121
H8	2.1373	1.0934	2.1608	2.9295	2.4924	3.0583	1.7553		2.4968	2.5234	3.0747
H9	3.4900	2.1652	1.0915	4.2595	4.3142	3.7851	2.4937	2.4968		1.7650	1.7654
H10	2.8363	2.1687	1.0911	2.9099	3.8442	3.1345	3.0700	2.5234	1.7650		1.7662
H11	2.8165	2.1706	1.0933	3.6932	3.7958	2.6062	2.5121	3.0747	1.7654	1.7662

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	114.305	C1	C2	H7	106.538
C1	C2	H8	108.981	C2	C1	Cl4	112.426
C2	C1	H5	111.580	C2	C1	H6	111.682
C2	C3	H9	110.802	C2	C3	H10	111.118
C2	C3	H11	111.125	C3	C2	H7	109.764
C3	C2	H8	110.344	Cl4	C1	H5	105.709
Cl4	C1	H6	105.951	H5	C1	H6	109.158
H7	C2	H8	106.565	H9	C3	H10	107.937
H9	C3	H11	107.802	H10	C3	H11	107.914

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.320
2	C	-0.275
3	C	-0.327
4	Cl	-0.120
5	H	0.185
6	H	0.179
7	H	0.135
8	H	0.151
9	H	0.128
10	H	0.146
11	H	0.119

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

	x	y	z	Total
	-1.832	1.318	0.314	2.279
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.179	0.302	0.159
y	0.302	-32.021	0.444
z	0.159	0.444	-32.949

Traceless
	x	y	z
x	-2.694	0.302	0.159
y	0.302	2.044	0.444
z	0.159	0.444	0.651

Polar
3z²-r²	1.302
x²-y²	-3.159
xy	0.302
xz	0.159
yz	0.444

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

	x	y	z
x	7.775	-0.642	-0.127
y	-0.642	6.600	0.170
z	-0.127	0.170	5.594

<r²> (average value of r²) Å²

<r²>	130.809
(<r²>)^1/2	11.437

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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