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/STO-3G

	hartrees
Energy at 0K	-571.944601
Energy at 298.15K	-571.951955
Nuclear repulsion energy	155.017127

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3422	3126	0.75
2	A'	3291	3007	1.41
3	A'	3272	2989	1.16
4	A'	3253	2972	1.61
5	A'	1651	1508	4.10
6	A'	1622	1482	1.37
7	A'	1589	1452	0.83
8	A'	1530	1398	0.46
9	A'	1451	1326	2.87
10	A'	1335	1220	20.94
11	A'	1173	1072	0.58
12	A'	1102	1007	1.59
13	A'	966	882	15.26
14	A'	823	752	19.98
15	A'	365	333	1.80
16	A'	228	209	2.45
17	A"	3422	3127	2.06
18	A"	3401	3107	0.31
19	A"	3386	3093	0.05
20	A"	1643	1501	5.55
21	A"	1378	1259	0.05
22	A"	1309	1196	0.25
23	A"	1133	1035	0.00
24	A"	912	833	1.28
25	A"	780	712	6.59
26	A"	214	195	0.06
27	A"	106	96	1.71

Unscaled Zero Point Vibrational Energy (zpe) 22378.1 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 20444.6 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 PBEPBE/STO-3G

A	B	C
0.83017	0.07548	0.07208

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.603	0.000
C2	0.934	-0.640	0.000
C3	2.430	-0.206	0.000
Cl4	-1.785	0.108	0.000
H5	0.156	1.227	0.906
H6	0.156	1.227	-0.906
H7	0.719	-1.257	-0.896
H8	0.719	-1.257	0.896
H9	3.083	-1.099	0.000
H10	2.664	0.397	-0.897
H11	2.664	0.397	0.897

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5551	2.5608	1.8523	1.1115	1.1115	2.1860	2.1860	3.5209	2.8184	2.8184
C2	1.5551		1.5570	2.8204	2.2170	2.2170	1.1091	1.1091	2.1964	2.2071	2.2071
C3	2.5608	1.5570		4.2263	2.8365	2.8365	2.1991	2.1991	1.1059	1.1061	1.1061
Cl4	1.8523	2.8204	4.2263		2.4169	2.4169	2.9888	2.9888	5.0147	4.5476	4.5476
H5	1.1115	2.2170	2.8365	2.4169		1.8122	3.1205	2.5476	3.8466	3.1988	2.6420
H6	1.1115	2.2170	2.8365	2.4169	1.8122		2.5476	3.1205	3.8466	2.6420	3.1988
H7	2.1860	1.1091	2.1991	2.9888	3.1205	2.5476		1.7918	2.5331	2.5535	3.1203
H8	2.1860	1.1091	2.1991	2.9888	2.5476	3.1205	1.7918		2.5331	3.1203	2.5535
H9	3.5209	2.1964	1.1059	5.0147	3.8466	3.8466	2.5331	2.5331		1.7935	1.7935
H10	2.8184	2.2071	1.1061	4.5476	3.1988	2.6420	2.5535	3.1203	1.7935		1.7946
H11	2.8184	2.2071	1.1061	4.5476	2.6420	3.1988	3.1203	2.5535	1.7935	1.7946

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	110.741	C1	C2	H7	109.129
C1	C2	H8	109.129	C2	C1	Cl4	111.433
C2	C1	H5	111.402	C2	C1	H6	111.402
C2	C3	H9	109.991	C2	C3	H10	110.814
C2	C3	H11	110.814	C3	C2	H7	110.008
C3	C2	H8	110.008	Cl4	C1	H5	106.577
Cl4	C1	H6	106.577	H5	C1	H6	109.215
H7	C2	H8	107.765	H9	C3	H10	108.357
H9	C3	H11	108.357	H10	C3	H11	108.431

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.107
2	C	-0.138
3	C	-0.233
4	Cl	-0.167
5	H	0.107
6	H	0.107
7	H	0.091
8	H	0.091
9	H	0.087
10	H	0.082
11	H	0.082

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

	x	y	z	Total
	2.434	0.385	0.000	2.464
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.866	0.091	0.000
y	0.091	-29.914	0.000
z	0.000	0.000	-30.204

Traceless
	x	y	z
x	-3.806	0.091	0.000
y	0.091	2.120	0.000
z	0.000	0.000	1.686

Polar
3z²-r²	3.372
x²-y²	-3.951
xy	0.091
xz	0.000
yz	0.000

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

	x	y	z
x	4.532	0.185	0.000
y	0.185	2.495	0.000
z	0.000	0.000	2.379

<r²> (average value of r²) Å²

<r²>	156.810
(<r²>)^1/2	12.522

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-571.944622
Energy at 298.15K	-571.952101
Nuclear repulsion energy	159.370804

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3425	3129	0.16
2	A	3422	3126	1.63
3	A	3394	3101	0.45
4	A	3375	3084	0.26
5	A	3273	2990	1.54
6	A	3270	2987	1.55
7	A	3254	2973	1.56
8	A	1650	1508	4.70
9	A	1640	1498	5.09
10	A	1607	1468	0.65
11	A	1583	1446	1.75
12	A	1531	1398	2.12
13	A	1460	1334	1.61
14	A	1396	1275	21.66
15	A	1341	1225	4.38
16	A	1289	1178	1.15
17	A	1163	1063	1.63
18	A	1129	1031	1.60
19	A	1107	1011	2.13
20	A	957	874	10.83
21	A	909	831	6.42
22	A	841	769	17.36
23	A	732	669	5.03
24	A	428	391	1.25
25	A	283	259	1.04
26	A	202	185	1.22
27	A	125	114	1.33

Unscaled Zero Point Vibrational Energy (zpe) 22392.5 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 20457.8 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/STO-3G

A	B	C
0.37621	0.10661	0.09125

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.174	0.916	0.313
C2	-1.184	0.574	-0.364
C3	-1.805	-0.752	0.151
Cl4	1.472	-0.351	-0.070
H5	0.572	1.888	-0.049
H6	0.081	0.944	1.420
H7	-1.872	1.423	-0.155
H8	-1.038	0.526	-1.463
H9	-2.759	-0.956	-0.370
H10	-1.113	-1.594	-0.035
H11	-2.004	-0.696	1.238

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5554	2.5934	1.8536	1.1116	1.1116	2.1593	2.1848	3.5456	2.8416	2.8628
C2	1.5554		1.5529	2.8286	2.2161	2.2186	1.1119	1.1094	2.1960	2.1944	2.2025
C3	2.5934	1.5529		3.3097	3.5590	2.8368	2.1976	2.1973	1.1057	1.1059	1.1060
Cl4	1.8536	2.8286	3.3097		2.4133	2.4146	3.7866	3.0021	4.2850	2.8687	3.7302
H5	1.1116	2.2161	3.5590	2.4133		1.8142	2.4906	2.5393	4.3922	3.8685	3.8691
H6	1.1116	2.2186	2.8368	2.4146	1.8142		2.5549	3.1208	3.8578	3.1598	2.6590
H7	2.1593	1.1119	2.1976	3.7866	2.4906	2.5549		1.7913	2.5479	3.1132	2.5388
H8	2.1848	1.1094	2.1973	3.0021	2.5393	3.1208	1.7913		2.5204	2.5571	3.1175
H9	3.5456	2.1960	1.1057	4.2850	4.3922	3.8578	2.5479	2.5204		1.7970	1.7952
H10	2.8416	2.1944	1.1059	2.8687	3.8685	3.1598	3.1132	2.5571	1.7970		1.7950
H11	2.8628	2.2025	1.1060	3.7302	3.8691	2.6590	2.5388	3.1175	1.7952	1.7950

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	113.095	C1	C2	H7	106.926
C1	C2	H8	108.992	C2	C1	Cl4	111.846
C2	C1	H5	111.304	C2	C1	H6	111.493
C2	C3	H9	110.243	C2	C3	H10	110.110
C2	C3	H11	110.734	C3	C2	H7	110.007
C3	C2	H8	110.126	Cl4	C1	H5	106.238
Cl4	C1	H6	106.326	H5	C1	H6	109.377
H7	C2	H8	107.499	H9	C3	H10	108.693
H9	C3	H11	108.519	H10	C3	H11	108.486

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.108
2	C	-0.136
3	C	-0.234
4	Cl	-0.169
5	H	0.108
6	H	0.107
7	H	0.087
8	H	0.091
9	H	0.083
10	H	0.091
11	H	0.079

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

	x	y	z	Total
	-1.835	1.418	0.350	2.346
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.711	0.624	0.222
y	0.624	-29.503	0.322
z	0.222	0.322	-30.174

Traceless
	x	y	z
x	-2.872	0.624	0.222
y	0.624	1.939	0.322
z	0.222	0.322	0.933

Polar
3z²-r²	1.867
x²-y²	-3.207
xy	0.624
xz	0.222
yz	0.322

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

	x	y	z
x	3.651	-0.621	-0.160
y	-0.621	3.110	0.150
z	-0.160	0.150	2.439

<r²> (average value of r²) Å²

<r²>	132.677
(<r²>)^1/2	11.519

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

using model chemistry: PBEPBE/STO-3G

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/STO-3G

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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