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 B1B95/6-31+G**

	hartrees
Energy at 0K	-578.713081
Energy at 298.15K	-578.720700
Nuclear repulsion energy	158.713103

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3019	25.63
2	A'	3112	2977	26.31
3	A'	3087	2953	10.52
4	A'	3068	2934	26.30
5	A'	1512	1446	8.69
6	A'	1497	1432	1.24
7	A'	1493	1428	2.13
8	A'	1416	1354	2.75
9	A'	1379	1319	12.91
10	A'	1290	1234	23.75
11	A'	1129	1080	0.63
12	A'	1061	1015	1.68
13	A'	918	878	15.75
14	A'	755	722	39.53
15	A'	363	348	3.16
16	A'	230	220	2.31
17	A"	3179	3041	18.63
18	A"	3149	3013	31.18
19	A"	3126	2991	0.00
20	A"	1502	1437	10.50
21	A"	1322	1264	0.04
22	A"	1248	1193	0.56
23	A"	1103	1055	1.43
24	A"	872	834	0.12
25	A"	752	720	3.42
26	A"	224	214	0.02
27	A"	118	113	1.58

Unscaled Zero Point Vibrational Energy (zpe) 21029.0 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 20116.3 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 B1B95/6-31+G**

A	B	C
0.87138	0.07921	0.07568

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.582	0.000
C2	0.901	-0.635	0.000
C3	2.370	-0.231	0.000
Cl4	-1.738	0.129	0.000
H5	0.159	1.197	0.886
H6	0.159	1.197	-0.886
H7	0.676	-1.246	-0.878
H8	0.676	-1.246	0.878
H9	3.014	-1.113	0.000
H10	2.621	0.362	-0.883
H11	2.621	0.362	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5141	2.5060	1.7966	1.0899	1.0899	2.1377	2.1377	3.4577	2.7748	2.7748
C2	1.5141		1.5244	2.7471	2.1657	2.1657	1.0929	1.0929	2.1665	2.1759	2.1759
C3	2.5060	1.5244		4.1245	2.7775	2.7775	2.1616	2.1616	1.0915	1.0929	1.0929
Cl4	1.7966	2.7471	4.1245		2.3506	2.3506	2.9135	2.9135	4.9116	4.4543	4.4543
H5	1.0899	2.1657	2.7775	2.3506		1.7719	3.0571	2.4970	3.7775	3.1449	2.6001
H6	1.0899	2.1657	2.7775	2.3506	1.7719		2.4970	3.0571	3.7775	2.6001	3.1449
H7	2.1377	1.0929	2.1616	2.9135	3.0571	2.4970		1.7555	2.5008	2.5240	3.0776
H8	2.1377	1.0929	2.1616	2.9135	2.4970	3.0571	1.7555		2.5008	3.0776	2.5240
H9	3.4577	2.1665	1.0915	4.9116	3.7775	3.7775	2.5008	2.5008		1.7632	1.7632
H10	2.7748	2.1759	1.0929	4.4543	3.1449	2.6001	2.5240	3.0776	1.7632		1.7664
H11	2.7748	2.1759	1.0929	4.4543	2.6001	3.1449	3.0776	2.5240	1.7632	1.7664

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	111.132	C1	C2	H7	109.102
C1	C2	H8	109.102	C2	C1	Cl4	111.872
C2	C1	H5	111.507	C2	C1	H6	111.507
C2	C3	H9	110.747	C2	C3	H10	111.411
C2	C3	H11	111.411	C3	C2	H7	110.269
C3	C2	H8	110.269	Cl4	C1	H5	106.463
Cl4	C1	H6	106.463	H5	C1	H6	108.760
H7	C2	H8	106.859	H9	C3	H10	107.639
H9	C3	H11	107.639	H10	C3	H11	107.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.503
2	C	-0.123
3	C	-0.611
4	Cl	-0.010
5	H	0.202
6	H	0.202
7	H	0.176
8	H	0.176
9	H	0.170
10	H	0.160
11	H	0.160

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

	x	y	z	Total
	2.345	0.290	0.000	2.363
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.910	0.109	0.000
y	0.109	-32.673	0.000
z	0.000	0.000	-32.800

Traceless
	x	y	z
x	-3.174	0.109	0.000
y	0.109	1.682	0.000
z	0.000	0.000	1.492

Polar
3z²-r²	2.984
x²-y²	-3.237
xy	0.109
xz	0.000
yz	0.000

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

	x	y	z
x	8.963	0.026	0.000
y	0.026	6.293	0.000
z	0.000	0.000	5.926

<r²> (average value of r²) Å²

<r²>	152.043
(<r²>)^1/2	12.331

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-578.713057
Energy at 298.15K	-578.720799
Nuclear repulsion energy	162.774941

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3045	10.43
2	A	3165	3028	19.78
3	A	3151	3014	34.77
4	A	3121	2986	23.78
5	A	3110	2975	4.95
6	A	3071	2938	22.60
7	A	3063	2930	24.51
8	A	1510	1445	6.98
9	A	1502	1437	9.71
10	A	1485	1420	4.74
11	A	1480	1416	5.28
12	A	1418	1357	8.65
13	A	1382	1322	0.34
14	A	1341	1282	33.63
15	A	1288	1232	2.60
16	A	1242	1188	0.66
17	A	1119	1070	0.77
18	A	1093	1045	1.61
19	A	1057	1011	2.76
20	A	911	871	10.21
21	A	874	836	3.83
22	A	794	760	21.04
23	A	673	643	20.12
24	A	423	404	1.57
25	A	294	282	0.54
26	A	207	198	1.18
27	A	135	129	0.94

Unscaled Zero Point Vibrational Energy (zpe) 21044.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 20131.2 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 B1B95/6-31+G**

A	B	C
0.39758	0.11036	0.09485

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.182	0.882	0.306
C2	-1.144	0.564	-0.353
C3	-1.792	-0.719	0.143
Cl4	1.443	-0.347	-0.068
H5	0.581	1.836	-0.038
H6	0.094	0.906	1.392
H7	-1.804	1.416	-0.155
H8	-1.003	0.523	-1.437
H9	-2.754	-0.884	-0.347
H10	-1.157	-1.583	-0.061
H11	-1.969	-0.680	1.222

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5150	2.5479	1.8001	1.0889	1.0902	2.1078	2.1379	3.4882	2.8295	2.8119
C2	1.5150		1.5211	2.7574	2.1663	2.1672	1.0961	1.0935	2.1651	2.1663	2.1695
C3	2.5479	1.5211		3.2637	3.4920	2.7856	2.1559	2.1598	1.0916	1.0912	1.0933
Cl4	1.8001	2.7574	3.2637		2.3469	2.3497	3.6958	2.9349	4.2402	2.8790	3.6627
H5	1.0889	2.1663	3.4920	2.3469		1.7739	2.4246	2.4876	4.3143	3.8350	3.7967
H6	1.0902	2.1672	2.7856	2.3497	1.7739		2.5012	3.0583	3.7866	3.1418	2.6075
H7	2.1078	1.0961	2.1559	3.6958	2.4246	2.5012		1.7559	2.4957	3.0689	2.5123
H8	2.1379	1.0935	2.1598	2.9349	2.4876	3.0583	1.7559		2.4969	2.5202	3.0737
H9	3.4882	2.1651	1.0916	4.2402	4.3143	3.7866	2.4957	2.4969		1.7659	1.7656
H10	2.8295	2.1663	1.0912	2.8790	3.8350	3.1418	3.0689	2.5202	1.7659		1.7664
H11	2.8119	2.1695	1.0933	3.6627	3.7967	2.6075	2.5123	3.0737	1.7656	1.7664

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	114.118	C1	C2	H7	106.557
C1	C2	H8	109.020	C2	C1	Cl4	112.282
C2	C1	H5	111.551	C2	C1	H6	111.540
C2	C3	H9	110.864	C2	C3	H10	110.977
C2	C3	H11	111.114	C3	C2	H7	109.863
C3	C2	H8	110.326	Cl4	C1	H5	106.024
Cl4	C1	H6	106.157	H5	C1	H6	108.981
H7	C2	H8	106.631	H9	C3	H10	107.999
H9	C3	H11	107.829	H10	C3	H11	107.921

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.415
2	C	-0.227
3	C	-0.535
4	Cl	-0.064
5	H	0.202
6	H	0.203
7	H	0.164
8	H	0.176
9	H	0.161
10	H	0.177
11	H	0.156

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

	x	y	z	Total
	-1.779	1.362	0.316	2.263
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.085	0.324	0.164
y	0.324	-31.977	0.456
z	0.164	0.456	-32.883

Traceless
	x	y	z
x	-2.655	0.324	0.164
y	0.324	2.007	0.456
z	0.164	0.456	0.648

Polar
3z²-r²	1.296
x²-y²	-3.108
xy	0.324
xz	0.164
yz	0.456

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

	x	y	z
x	7.995	-0.477	-0.097
y	-0.477	6.881	0.084
z	-0.097	0.084	6.141

<r²> (average value of r²) Å²

<r²>	130.046
(<r²>)^1/2	11.404

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

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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