CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-3110.241970
Energy at 298.15K
HF Energy	-3110.241970
Nuclear repulsion energy	282.241154

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 TPSSh/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3158	3038	6.84	19.66	0.06	0.11
2	A'	3149	3030	0.93	159.77	0.07	0.13
3	A'	1536	1478	1.94	16.17	0.74	0.85
4	A'	1529	1471	9.32	3.79	0.74	0.85
5	A'	1322	1272	2.79	33.72	0.54	0.70
6	A'	1252	1204	39.30	3.96	0.48	0.65
7	A'	1091	1050	1.27	26.26	0.66	0.80
8	A'	662	636	30.09	98.81	0.31	0.47
9	A'	594	572	81.78	10.18	0.32	0.48
10	A'	234	225	1.02	8.79	0.39	0.56
11	A'	182	175	11.74	0.24	0.61	0.75
12	A"	3250	3127	3.07	3.90	0.75	0.86
13	A"	3224	3102	0.29	104.25	0.75	0.86
14	A"	1317	1267	0.02	10.15	0.75	0.86
15	A"	1126	1083	1.78	0.23	0.75	0.86
16	A"	965	929	0.07	17.46	0.75	0.86
17	A"	783	753	6.20	0.20	0.75	0.86
18	A"	108	104	7.93	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12740.3 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 12257.4 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 TPSSh/6-31G

A	B	C
0.92396	0.03125	0.03059

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.684	0.000
C2	1.207	-0.219	0.000
Br3	-1.615	-0.530	0.000
Cl4	2.759	0.873	0.000
H5	-0.086	1.289	0.900
H6	-0.086	1.289	-0.900
H7	1.280	-0.829	0.898
H8	1.280	-0.829	-0.898

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5076	2.0211	2.7655	1.0872	1.0872	2.1758	2.1758
C2	1.5076		2.8394	1.8977	2.1806	2.1806	1.0877	1.0877
Br3	2.0211	2.8394		4.5939	2.5409	2.5409	3.0458	3.0458
Cl4	2.7655	1.8977	4.5939		3.0129	3.0129	2.4271	2.4271
H5	1.0872	2.1806	2.5409	3.0129		1.7991	2.5202	3.0953
H6	1.0872	2.1806	2.5409	3.0129	1.7991		3.0953	2.5202
H7	2.1758	1.0877	3.0458	2.4271	2.5202	3.0953		1.7950
H8	2.1758	1.0877	3.0458	2.4271	3.0953	2.5202	1.7950

picture of 1-bromo-2-chloroethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	108.056	C1	C2	H7	112.937
C1	C2	H8	112.937	C2	C1	Br3	106.244
C2	C1	Cl4	40.725	C2	C1	H6	113.365
Br3	C1	H5	105.708	Br3	C1	H6	105.708
Cl4	C2	H7	105.548	Cl4	C2	H8	105.548
H5	C1	H6	111.675	H7	C2	H8	111.206

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.498
2	C	-0.424
3	Br	0.003
4	Cl	-0.053
5	H	0.247
6	H	0.247
7	H	0.239
8	H	0.239

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

	x	y	z	Total
	-0.434	-0.149	0.000	0.459
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.274	2.873	0.000
y	2.873	5.647	0.000
z	0.000	0.000	3.818

<r²> (average value of r²) Å²

<r²>	295.672
(<r²>)^1/2	17.195

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-3110.237790
Energy at 298.15K
HF Energy	-3110.237790
Nuclear repulsion energy	299.781221

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 TPSSh/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3216	3094	2.90	37.88	0.74	0.85
2	A	3199	3077	0.71	109.80	0.75	0.86
3	A	3126	3008	12.98	219.99	0.02	0.04
4	A	3115	2997	4.16	88.51	0.45	0.62
5	A	1515	1458	5.22	13.25	0.70	0.82
6	A	1507	1450	9.86	17.30	0.74	0.85
7	A	1349	1298	24.17	5.99	0.72	0.84
8	A	1314	1264	46.99	2.44	0.67	0.80
9	A	1213	1167	1.88	29.96	0.75	0.86
10	A	1152	1109	1.51	10.75	0.74	0.85
11	A	1063	1022	3.07	5.05	0.68	0.81
12	A	941	905	9.75	13.97	0.54	0.70
13	A	868	836	24.80	2.72	0.67	0.80
14	A	618	595	28.86	17.47	0.45	0.62
15	A	544	523	15.17	18.80	0.23	0.37
16	A	372	358	11.24	4.80	0.75	0.85
17	A	235	226	1.56	1.85	0.45	0.62
18	A	90	86	0.77	2.48	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12718.6 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 12236.6 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 TPSSh/6-31G

A	B	C
0.27167	0.04884	0.04328

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	1.158	-0.399
C2	1.267	0.960	0.417
Br3	-1.360	-0.237	0.037
Cl4	2.185	-0.601	-0.087
H5	-0.459	2.109	-0.151
H6	0.187	1.077	-1.470
H7	1.976	1.772	0.241
H8	1.062	0.851	1.480

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5078	2.0060	2.8108	1.0912	1.0879	2.1525	2.1734
C2	1.5078		2.9117	1.8799	2.1494	2.1774	1.0916	1.0885
Br3	2.0060	2.9117		3.5653	2.5202	2.5281	3.8991	3.0224
Cl4	2.8108	1.8799	3.5653		3.7864	2.9531	2.4046	2.4138
H5	1.0912	2.1494	2.5202	3.7864		1.7953	2.4887	2.5603
H6	1.0879	2.1774	2.5281	2.9531	1.7953		2.5710	3.0859
H7	2.1525	1.0916	3.8991	2.4046	2.4887	2.5710		1.7936
H8	2.1734	1.0885	3.0224	2.4138	2.5603	3.0859	1.7936

picture of 1-bromo-2-chloroethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	111.666	C1	C2	H7	110.784
C1	C2	H8	112.677	C2	C1	Br3	111.129
C2	C1	Cl4	38.430	C2	C1	H6	113.035
Br3	C1	H5	105.049	Br3	C1	H6	105.740
Cl4	C2	H7	104.915	Cl4	C2	H8	105.703
H5	C1	H6	110.942	H7	C2	H8	110.717

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.509
2	C	-0.429
3	Br	0.021
4	Cl	-0.032
5	H	0.235
6	H	0.247
7	H	0.228
8	H	0.238

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

	x	y	z	Total
	0.198	3.370	0.179	3.381
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.376	0.401	-0.506
y	0.401	6.784	0.032
z	-0.506	0.032	4.129

<r²> (average value of r²) Å²

<r²>	225.961
(<r²>)^1/2	15.032

All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)

using model chemistry: TPSSh/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 CH2BrCH2Cl (1-bromo-2-chloroethane)

using model chemistry: TPSSh/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)