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 PBEPBE/6-31G*

	hartrees
Energy at 0K	-578.357443
Energy at 298.15K	-578.364967
Nuclear repulsion energy	157.219760

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'	3068	3024	24.30
2	A'	3020	2977	28.88
3	A'	2997	2954	10.25
4	A'	2985	2942	19.40
5	A'	1490	1469	6.34
6	A'	1474	1453	0.78
7	A'	1466	1445	1.30
8	A'	1389	1369	2.48
9	A'	1344	1324	8.63
10	A'	1259	1241	25.56
11	A'	1100	1084	0.70
12	A'	1030	1015	2.17
13	A'	894	882	16.40
14	A'	723	713	38.88
15	A'	354	349	3.38
16	A'	227	223	2.18
17	A"	3082	3037	29.22
18	A"	3058	3014	23.65
19	A"	3033	2989	0.24
20	A"	1479	1458	8.60
21	A"	1294	1275	0.03
22	A"	1221	1204	0.26
23	A"	1075	1060	1.71
24	A"	855	842	0.12
25	A"	741	730	4.82
26	A"	220	217	0.02
27	A"	118	116	1.42

Unscaled Zero Point Vibrational Energy (zpe) 20496.3 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 20203.2 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 PBEPBE/6-31G*

A	B	C
0.85646	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	0.914	-0.635	0.000
C3	2.392	-0.218	0.000
Cl4	-1.757	0.120	0.000
H5	0.156	1.209	0.895
H6	0.156	1.209	-0.895
H7	0.691	-1.254	-0.886
H8	0.691	-1.254	0.886
H9	3.047	-1.105	0.000
H10	2.643	0.383	-0.892
H11	2.643	0.383	0.892

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5244	2.5231	1.8173	1.1018	1.1018	2.1558	2.1558	3.4845	2.7963	2.7963
C2	1.5244		1.5349	2.7754	2.1850	2.1850	1.1045	1.1045	2.1840	2.1948	2.1948
C3	2.5231	1.5349		4.1621	2.7992	2.7992	2.1800	2.1800	1.1028	1.1043	1.1043
Cl4	1.8173	2.7754	4.1621		2.3762	2.3762	2.9435	2.9435	4.9574	4.4964	4.4964
H5	1.1018	2.1850	2.7992	2.3762		1.7894	3.0866	2.5209	3.8096	3.1711	2.6200
H6	1.1018	2.1850	2.7992	2.3762	1.7894		2.5209	3.0866	3.8096	2.6200	3.1711
H7	2.1558	1.1045	2.1800	2.9435	3.0866	2.5209		1.7728	2.5218	2.5476	3.1068
H8	2.1558	1.1045	2.1800	2.9435	2.5209	3.0866	1.7728		2.5218	3.1068	2.5476
H9	3.4845	2.1840	1.1028	4.9574	3.8096	3.8096	2.5218	2.5218		1.7814	1.7814
H10	2.7963	2.1948	1.1043	4.4964	3.1711	2.6200	2.5476	3.1068	1.7814		1.7836
H11	2.7963	2.1948	1.1043	4.4964	2.6200	3.1711	3.1068	2.5476	1.7814	1.7836

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	111.119	C1	C2	H7	109.131
C1	C2	H8	109.131	C2	C1	Cl4	112.012
C2	C1	H5	111.591	C2	C1	H6	111.591
C2	C3	H9	110.718	C2	C3	H10	111.484
C2	C3	H11	111.484	C3	C2	H7	110.304
C3	C2	H8	110.304	Cl4	C1	H5	106.384
Cl4	C1	H6	106.384	H5	C1	H6	108.587
H7	C2	H8	106.741	H9	C3	H10	107.631
H9	C3	H11	107.631	H10	C3	H11	107.711

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.402
2	C	-0.277
3	C	-0.492
4	Cl	-0.080
5	H	0.202
6	H	0.202
7	H	0.174
8	H	0.174
9	H	0.172
10	H	0.164
11	H	0.164

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

	x	y	z	Total
	2.299	0.290	0.000	2.317
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.217	0.117	0.000
y	0.117	-32.257	0.000
z	0.000	0.000	-32.497

Traceless
	x	y	z
x	-2.840	0.117	0.000
y	0.117	1.600	0.000
z	0.000	0.000	1.240

Polar
3z²-r²	2.480
x²-y²	-2.960
xy	0.117
xz	0.000
yz	0.000

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

	x	y	z
x	8.454	0.017	0.000
y	0.017	5.570	0.000
z	0.000	0.000	5.294

<r²> (average value of r²) Å²

<r²>	154.213
(<r²>)^1/2	12.418

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-578.357415
Energy at 298.15K	-578.365083
Nuclear repulsion energy	161.130163

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	3085	3041	15.42
2	A	3077	3033	18.87
3	A	3063	3019	31.93
4	A	3029	2985	25.08
5	A	3016	2973	5.06
6	A	2989	2946	19.85
7	A	2969	2926	20.26
8	A	1489	1468	6.69
9	A	1482	1461	7.31
10	A	1460	1439	2.93
11	A	1455	1434	4.02
12	A	1393	1373	7.20
13	A	1351	1331	0.91
14	A	1309	1291	33.42
15	A	1258	1240	3.80
16	A	1214	1197	0.55
17	A	1091	1076	1.05
18	A	1066	1051	1.60
19	A	1031	1017	2.59
20	A	888	876	10.13
21	A	853	840	4.66
22	A	778	767	20.72
23	A	644	635	20.42
24	A	416	410	1.61
25	A	292	287	0.75
26	A	213	210	1.35
27	A	137	135	0.89

Unscaled Zero Point Vibrational Energy (zpe) 20522.9 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 20229.4 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
0.39225	0.10772	0.09274

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	0.179	0.888	0.307
C2	-1.156	0.565	-0.356
C3	-1.814	-0.724	0.144
Cl4	1.463	-0.348	-0.068
H5	0.580	1.853	-0.038
H6	0.091	0.911	1.406
H7	-1.820	1.429	-0.156
H8	-1.015	0.526	-1.451
H9	-2.784	-0.890	-0.354
H10	-1.173	-1.598	-0.059
H11	-1.996	-0.684	1.233

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5253	2.5687	1.8211	1.1007	1.1021	2.1224	2.1556	3.5180	2.8533	2.8384
C2	1.5253		1.5312	2.7884	2.1850	2.1855	1.1082	1.1050	2.1830	2.1834	2.1879
C3	2.5687	1.5312		3.3049	3.5223	2.8098	2.1747	2.1784	1.1028	1.1025	1.1046
Cl4	1.8211	2.7884	3.3049		2.3721	2.3748	3.7343	2.9687	4.2904	2.9168	3.7102
H5	1.1007	2.1850	3.5223	2.3721		1.7917	2.4399	2.5099	4.3518	3.8708	3.8320
H6	1.1021	2.1855	2.8098	2.3748	1.7917		2.5214	3.0869	3.8215	3.1683	2.6321
H7	2.1224	1.1082	2.1747	3.7343	2.4399	2.5214		1.7728	2.5194	3.0975	2.5346
H8	2.1556	1.1050	2.1784	2.9687	2.5099	3.0869	1.7728		2.5173	2.5443	3.1028
H9	3.5180	2.1830	1.1028	4.2904	4.3518	3.8215	2.5194	2.5173		1.7844	1.7837
H10	2.8533	2.1834	1.1025	2.9168	3.8708	3.1683	3.0975	2.5443	1.7844		1.7837
H11	2.8384	2.1879	1.1046	3.7102	3.8320	2.6321	2.5346	3.1028	1.7837	1.7837

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	106.314
C1	C2	H8	109.026	C2	C1	Cl4	112.568
C2	C1	H5	111.591	C2	C1	H6	111.557
C2	C3	H9	110.898	C2	C3	H10	110.946
C2	C3	H11	111.178	C3	C2	H7	109.920
C3	C2	H8	110.404	Cl4	C1	H5	105.905
Cl4	C1	H6	106.035	H5	C1	H6	108.856
H7	C2	H8	106.451	H9	C3	H10	108.027
H9	C3	H11	107.811	H10	C3	H11	107.840

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.397
2	C	-0.284
3	C	-0.483
4	Cl	-0.086
5	H	0.204
6	H	0.202
7	H	0.163
8	H	0.174
9	H	0.163
10	H	0.185
11	H	0.158

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

	x	y	z	Total
	-1.737	1.294	0.300	2.187
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.537	0.310	0.154
y	0.310	-31.586	0.417
z	0.154	0.417	-32.519

Traceless
	x	y	z
x	-2.485	0.310	0.154
y	0.310	1.943	0.417
z	0.154	0.417	0.542

Polar
3z²-r²	1.084
x²-y²	-2.952
xy	0.310
xz	0.154
yz	0.417

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

	x	y	z
x	7.436	-0.571	-0.122
y	-0.571	6.262	0.131
z	-0.122	0.131	5.407

<r²> (average value of r²) Å²

<r²>	132.192
(<r²>)^1/2	11.497

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-)