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/6-31G**

	hartrees
Energy at 0K	-577.177429
Energy at 298.15K	-577.185291
Nuclear repulsion energy	158.667578

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	2942	57.00
2	A'	3254	2937	17.69
3	A'	3208	2896	14.31
4	A'	3181	2872	30.98
5	A'	1637	1478	4.01
6	A'	1624	1466	1.37
7	A'	1621	1463	1.88
8	A'	1552	1401	0.39
9	A'	1512	1365	13.79
10	A'	1411	1274	34.11
11	A'	1208	1090	0.87
12	A'	1108	1000	1.82
13	A'	970	876	10.46
14	A'	794	716	60.15
15	A'	388	350	4.55
16	A'	256	231	2.53
17	A"	3319	2995	23.95
18	A"	3258	2940	52.21
19	A"	3234	2919	4.29
20	A"	1627	1468	6.53
21	A"	1435	1295	0.02
22	A"	1360	1228	0.35
23	A"	1201	1084	0.70
24	A"	941	850	0.06
25	A"	805	727	2.11
26	A"	253	228	0.02
27	A"	128	115	1.96

Unscaled Zero Point Vibrational Energy (zpe) 22271.8 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 20102.5 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/6-31G**

A	B	C
0.87359	0.07893	0.07539

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.586	0.000
C2	0.900	-0.638	0.000
C3	2.377	-0.239	0.000
Cl4	-1.741	0.134	0.000
H5	0.154	1.195	0.879
H6	0.154	1.195	-0.879
H7	0.678	-1.244	-0.872
H8	0.678	-1.244	0.872
H9	3.009	-1.120	0.000
H10	2.628	0.348	-0.878
H11	2.628	0.348	0.878

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5200	2.5158	1.7985	1.0803	1.0803	2.1378	2.1378	3.4595	2.7811	2.7811
C2	1.5200		1.5292	2.7515	2.1655	2.1655	1.0851	1.0851	2.1634	2.1749	2.1749
C3	2.5158	1.5292		4.1340	2.7869	2.7869	2.1581	2.1581	1.0847	1.0862	1.0862
Cl4	1.7985	2.7515	4.1340		2.3432	2.3432	2.9166	2.9166	4.9127	4.4612	4.4612
H5	1.0803	2.1655	2.7869	2.3432		1.7583	3.0478	2.4943	3.7792	3.1500	2.6143
H6	1.0803	2.1655	2.7869	2.3432	1.7583		2.4943	3.0478	3.7792	2.6143	3.1500
H7	2.1378	1.0851	2.1581	2.9166	3.0478	2.4943		1.7446	2.4928	2.5181	3.0668
H8	2.1378	1.0851	2.1581	2.9166	2.4943	3.0478	1.7446		2.4928	3.0668	2.5181
H9	3.4595	2.1634	1.0847	4.9127	3.7792	3.7792	2.4928	2.4928		1.7531	1.7531
H10	2.7811	2.1749	1.0862	4.4612	3.1500	2.6143	2.5181	3.0668	1.7531		1.7563
H11	2.7811	2.1749	1.0862	4.4612	2.6143	3.1500	3.0668	2.5181	1.7531	1.7563

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	111.192	C1	C2	H7	109.155
C1	C2	H8	109.155	C2	C1	Cl4	111.748
C2	C1	H5	111.662	C2	C1	H6	111.662
C2	C3	H9	110.564	C2	C3	H10	111.393
C2	C3	H11	111.393	C3	C2	H7	110.116
C3	C2	H8	110.116	Cl4	C1	H5	106.270
Cl4	C1	H6	106.270	H5	C1	H6	108.934
H7	C2	H8	107.004	H9	C3	H10	107.717
H9	C3	H11	107.717	H10	C3	H11	107.894

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.287
2	C	-0.219
3	C	-0.347
4	Cl	-0.116
5	H	0.165
6	H	0.165
7	H	0.137
8	H	0.137
9	H	0.129
10	H	0.117
11	H	0.117

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

	x	y	z	Total
	2.497	0.333	0.000	2.519
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.437	0.179	0.000
y	0.179	-32.679	0.000
z	0.000	0.000	-32.914

Traceless
	x	y	z
x	-3.641	0.179	0.000
y	0.179	1.997	0.000
z	0.000	0.000	1.644

Polar
3z²-r²	3.288
x²-y²	-3.758
xy	0.179
xz	0.000
yz	0.000

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

	x	y	z
x	7.887	0.110	0.000
y	0.110	5.308	0.000
z	0.000	0.000	5.118

<r²> (average value of r²) Å²

<r²>	152.547
(<r²>)^1/2	12.351

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-577.176883
Energy at 298.15K	-577.184848
Nuclear repulsion energy	162.368479

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3320	2997	17.24
2	A	3275	2956	38.58
3	A	3259	2942	48.04
4	A	3251	2935	35.73
5	A	3229	2915	5.76
6	A	3188	2877	22.02
7	A	3180	2870	36.41
8	A	1635	1476	2.94
9	A	1630	1471	6.15
10	A	1615	1458	5.01
11	A	1610	1453	1.84
12	A	1557	1405	4.41
13	A	1510	1363	0.82
14	A	1462	1320	46.47
15	A	1402	1265	3.26
16	A	1346	1215	0.88
17	A	1205	1088	0.15
18	A	1181	1066	0.83
19	A	1123	1014	3.81
20	A	972	878	4.81
21	A	921	832	8.68
22	A	858	775	17.95
23	A	704	635	36.65
24	A	453	409	2.28
25	A	317	286	0.76
26	A	231	208	1.12
27	A	140	127	1.20

Unscaled Zero Point Vibrational Energy (zpe) 22287.8 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 20117.0 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 HF/6-31G**

A	B	C
0.40321	0.10803	0.09353

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.186	0.871	0.313
C2	-1.142	0.560	-0.361
C3	-1.824	-0.708	0.145
Cl4	1.458	-0.346	-0.068
H5	0.580	1.820	-0.018
H6	0.095	0.883	1.389
H7	-1.788	1.418	-0.179
H8	-0.991	0.504	-1.435
H9	-2.782	-0.844	-0.347
H10	-1.220	-1.586	-0.049
H11	-2.005	-0.654	1.215

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5212	2.5618	1.8017	1.0795	1.0805	2.1061	2.1385	3.4908	2.8543	2.8178
C2	1.5212		1.5266	2.7691	2.1615	2.1673	1.0885	1.0854	2.1594	2.1706	2.1687
C3	2.5618	1.5266		3.3090	3.4930	2.7859	2.1505	2.1583	1.0850	1.0835	1.0865
Cl4	1.8017	2.7691	3.3090		2.3382	2.3441	3.6957	2.9305	4.2780	2.9513	3.7060
H5	1.0795	2.1615	3.4930	2.3382		1.7589	2.4075	2.4919	4.3028	3.8532	3.7848
H6	1.0805	2.1673	2.7859	2.3441	1.7589		2.5077	3.0490	3.7777	3.1456	2.6078
H7	2.1061	1.0885	2.1505	3.6957	2.4075	2.5077		1.7451	2.4766	3.0598	2.5062
H8	2.1385	1.0854	2.1583	2.9305	2.4919	3.0490	1.7451		2.4918	2.5182	3.0641
H9	3.4908	2.1594	1.0850	4.2780	4.3028	3.7777	2.4766	2.4918		1.7543	1.7545
H10	2.8543	2.1706	1.0835	2.9513	3.8532	3.1456	3.0598	2.5182	1.7543		1.7561
H11	2.8178	2.1687	1.0865	3.7060	3.7848	2.6078	2.5062	3.0641	1.7545	1.7561

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	114.395	C1	C2	H7	106.427
C1	C2	H8	109.108	C2	C1	Cl4	112.615
C2	C1	H5	111.291	C2	C1	H6	111.705
C2	C3	H9	110.408	C2	C3	H10	111.399
C2	C3	H11	111.066	C3	C2	H7	109.494
C3	C2	H8	110.301	Cl4	C1	H5	105.749
Cl4	C1	H6	106.125	H5	C1	H6	109.037
H7	C2	H8	106.780	H9	C3	H10	107.988
H9	C3	H11	107.793	H10	C3	H11	108.049

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.282
2	C	-0.225
3	C	-0.338
4	Cl	-0.124
5	H	0.170
6	H	0.165
7	H	0.124
8	H	0.138
9	H	0.120
10	H	0.141
11	H	0.112

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

	x	y	z	Total
	-1.903	1.447	0.356	2.416
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.531	0.469	0.191
y	0.469	-32.058	0.469
z	0.191	0.469	-32.937

Traceless
	x	y	z
x	-3.033	0.469	0.191
y	0.469	2.176	0.469
z	0.191	0.469	0.857

Polar
3z²-r²	1.715
x²-y²	-3.472
xy	0.469
xz	0.191
yz	0.469

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

	x	y	z
x	6.927	-0.655	-0.178
y	-0.655	5.995	0.156
z	-0.178	0.156	5.204

<r²> (average value of r²) Å²

<r²>	131.530
(<r²>)^1/2	11.469

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

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

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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