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 wB97X-D/6-31G**

	hartrees
Energy at 0K	-3110.515541
Energy at 298.15K
HF Energy	-3110.515541
Nuclear repulsion energy	288.695614

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 wB97X-D/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'	3144	3144	7.63	36.51	0.07	0.14
2	A'	3132	3132	3.12	115.52	0.08	0.14
3	A'	1510	1510	0.86	16.11	0.75	0.86
4	A'	1503	1503	7.55	1.50	0.75	0.85
5	A'	1348	1348	2.06	13.00	0.58	0.73
6	A'	1252	1252	41.77	1.94	0.42	0.59
7	A'	1080	1080	1.39	7.49	0.75	0.86
8	A'	773	773	28.35	41.71	0.30	0.46
9	A'	672	672	55.04	10.36	0.25	0.40
10	A'	255	255	0.94	4.66	0.33	0.50
11	A'	198	198	7.51	0.16	0.28	0.44
12	A"	3224	3224	1.50	11.88	0.75	0.86
13	A"	3199	3199	0.70	86.58	0.75	0.86
14	A"	1308	1308	0.07	9.95	0.75	0.86
15	A"	1149	1149	2.24	0.30	0.75	0.86
16	A"	988	988	0.10	7.91	0.75	0.86
17	A"	773	773	3.88	0.02	0.75	0.86
18	A"	111	111	6.17	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12809.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12809.4 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 wB97X-D/6-31G**

A	B	C
0.95803	0.03271	0.03202

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

Geometric Data calculated at wB97X-D/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.649	0.000
C2	1.226	-0.239	0.000
Br3	-1.595	-0.473	0.000
Cl4	2.708	0.781	0.000
H5	-0.051	1.271	0.893
H6	-0.051	1.271	-0.893
H7	1.261	-0.868	0.890
H8	1.261	-0.868	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5144	1.9501	2.7117	1.0887	1.0887	2.1639	2.1639
C2	1.5144		2.8309	1.7994	2.1698	2.1698	1.0898	1.0898
Br3	1.9501	2.8309		4.4823	2.4940	2.4940	3.0171	3.0171
Cl4	2.7117	1.7994	4.4823		2.9412	2.9412	2.3677	2.3677
H5	1.0887	2.1698	2.4940	2.9412		1.7850	2.5087	3.0773
H6	1.0887	2.1698	2.4940	2.9412	1.7850		3.0773	2.5087
H7	2.1639	1.0898	3.0171	2.3677	2.5087	3.0773		1.7792
H8	2.1639	1.0898	3.0171	2.3677	3.0773	2.5087	1.7792

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	109.531	C1	C2	H7	111.346
C1	C2	H8	111.346	C2	C1	Br3	108.947
C2	C1	Cl4	38.710	C2	C1	H6	111.886
Br3	C1	H5	106.866	Br3	C1	H6	106.866
Cl4	C2	H7	107.518	Cl4	C2	H8	107.518
H5	C1	H6	110.130	H7	C2	H8	109.433

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.244
2	C	-0.330
3	Br	-0.132
4	Cl	-0.070
5	H	0.192
6	H	0.192
7	H	0.196
8	H	0.196

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

	x	y	z	Total
	-0.213	-0.071	0.000	0.224
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.167	-2.267	0.000
y	-2.267	-42.776	0.000
z	0.000	0.000	-43.068

Traceless
	x	y	z
x	-7.245	-2.267	0.000
y	-2.267	3.842	0.000
z	0.000	0.000	3.403

Polar
3z²-r²	6.807
x²-y²	-7.391
xy	-2.267
xz	0.000
yz	0.000

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

	x	y	z
x	9.819	1.878	0.000
y	1.878	6.278	0.000
z	0.000	0.000	5.167

<r²> (average value of r²) Å²

<r²>	283.242
(<r²>)^1/2	16.830

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G**

	hartrees
Energy at 0K	-3110.513134
Energy at 298.15K
HF Energy	-3110.513134
Nuclear repulsion energy	305.157722

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 wB97X-D/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	3203	3203	1.40	45.76	0.75	0.86
2	A	3182	3182	1.71	83.50	0.75	0.85
3	A	3127	3127	11.02	135.39	0.05	0.10
4	A	3109	3109	9.75	100.47	0.19	0.32
5	A	1491	1491	2.42	7.71	0.72	0.83
6	A	1483	1483	11.33	15.82	0.75	0.86
7	A	1359	1359	24.41	3.68	0.75	0.86
8	A	1315	1315	46.43	1.27	0.48	0.65
9	A	1236	1236	2.44	16.46	0.74	0.85
10	A	1166	1166	1.47	6.02	0.73	0.85
11	A	1056	1056	1.92	3.51	0.74	0.85
12	A	951	951	9.28	6.27	0.43	0.60
13	A	884	884	20.98	1.72	0.71	0.83
14	A	701	701	18.70	9.54	0.42	0.59
15	A	599	599	11.71	15.40	0.20	0.33
16	A	397	397	7.72	2.43	0.72	0.84
17	A	246	246	1.23	1.05	0.32	0.49
18	A	102	102	0.65	1.28	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12803.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12803.5 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 wB97X-D/6-31G**

A	B	C
0.29332	0.04974	0.04441

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

Geometric Data calculated at wB97X-D/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	1.109	-0.382
C2	1.280	0.904	0.400
Br3	-1.348	-0.227	0.036
Cl4	2.161	-0.579	-0.087
H5	-0.434	2.075	-0.123
H6	0.172	1.058	-1.457
H7	1.951	1.747	0.218
H8	1.080	0.828	1.470

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5131	1.9445	2.7565	1.0908	1.0893	2.1372	2.1612
C2	1.5131		2.8845	1.7919	2.1407	2.1681	1.0925	1.0904
Br3	1.9445	2.8845		3.5286	2.4821	2.4879	3.8489	3.0110
Cl4	2.7565	1.7919	3.5286		3.7115	2.9175	2.3546	2.3599
H5	1.0908	2.1407	2.4821	3.7115		1.7834	2.4313	2.5262
H6	1.0893	2.1681	2.4879	2.9175	1.7834		2.5385	3.0726
H7	2.1372	1.0925	3.8489	2.3546	2.4313	2.5385		1.7801
H8	2.1612	1.0904	3.0110	2.3599	2.5262	3.0726	1.7801

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	112.763	C1	C2	H7	109.152
C1	C2	H8	111.185	C2	C1	Br3	112.479
C2	C1	Cl4	36.828	C2	C1	H6	111.810
Br3	C1	H5	106.293	Br3	C1	H6	106.765
Cl4	C2	H7	106.925	Cl4	C2	H8	107.410
H5	C1	H6	109.779	H7	C2	H8	109.269

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.249
2	C	-0.326
3	Br	-0.120
4	Cl	-0.059
5	H	0.182
6	H	0.192
7	H	0.185
8	H	0.195

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

	x	y	z	Total
	0.284	2.814	0.128	2.831
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.262	2.936	0.472
y	2.936	-39.963	-0.133
z	0.472	-0.133	-42.653

Traceless
	x	y	z
x	-5.954	2.936	0.472
y	2.936	4.994	-0.133
z	0.472	-0.133	0.959

Polar
3z²-r²	1.919
x²-y²	-7.299
xy	2.936
xz	0.472
yz	-0.133

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

	x	y	z
x	7.995	0.198	-0.312
y	0.198	7.181	0.079
z	-0.312	0.079	5.345

<r²> (average value of r²) Å²

<r²>	220.344
(<r²>)^1/2	14.844

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

using model chemistry: wB97X-D/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: wB97X-D/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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