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/6-311G*

	hartrees
Energy at 0K	-3112.998536
Energy at 298.15K
HF Energy	-3112.998536
Nuclear repulsion energy	288.454797

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/6-311G*

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'	3130	3130	13.85	14.74	0.08	0.14
2	A'	3122	3122	2.02	143.87	0.08	0.14
3	A'	1509	1509	0.21	15.28	0.72	0.84
4	A'	1506	1506	8.67	0.39	0.70	0.82
5	A'	1360	1360	2.50	13.62	0.64	0.78
6	A'	1268	1268	47.97	2.46	0.52	0.69
7	A'	1079	1079	1.15	8.60	0.74	0.85
8	A'	766	766	27.65	47.60	0.29	0.45
9	A'	669	669	59.14	11.67	0.24	0.39
10	A'	254	254	0.85	4.33	0.39	0.56
11	A'	200	200	7.40	0.15	0.30	0.47
12	A"	3206	3206	4.26	2.72	0.75	0.86
13	A"	3183	3183	0.49	97.84	0.75	0.86
14	A"	1321	1321	0.22	6.52	0.75	0.86
15	A"	1166	1166	4.55	0.06	0.75	0.86
16	A"	1000	1000	0.17	6.22	0.75	0.86
17	A"	778	778	5.30	0.03	0.75	0.86
18	A"	115	115	5.94	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12814.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12814.8 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/6-311G*

A	B	C
0.96354	0.03263	0.03194

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.639	0.000
C2	1.234	-0.235	0.000
Br3	-1.594	-0.486	0.000
Cl4	2.702	0.810	0.000
H5	-0.052	1.262	0.889
H6	-0.052	1.262	-0.889
H7	1.285	-0.859	0.889
H8	1.285	-0.859	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5120	1.9510	2.7073	1.0876	1.0876	2.1647	2.1647
C2	1.5120		2.8399	1.8014	2.1648	2.1648	1.0879	1.0879
Br3	1.9510	2.8399		4.4875	2.4953	2.4953	3.0366	3.0366
Cl4	2.7073	1.8014	4.4875		2.9291	2.9291	2.3634	2.3634
H5	1.0876	2.1648	2.4953	2.9291		1.7788	2.5079	3.0746
H6	1.0876	2.1648	2.4953	2.9291	1.7788		3.0746	2.5079
H7	2.1647	1.0879	3.0366	2.3634	2.5079	3.0746		1.7784
H8	2.1647	1.0879	3.0366	2.3634	3.0746	2.5079	1.7784

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	109.277	C1	C2	H7	111.697
C1	C2	H8	111.697	C2	C1	Br3	109.528
C2	C1	Cl4	38.909	C2	C1	H6	111.730
Br3	C1	H5	106.948	Br3	C1	H6	106.948
Cl4	C2	H7	107.167	Cl4	C2	H8	107.167
H5	C1	H6	109.729	H7	C2	H8	109.632

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.521
2	C	-0.497
3	Br	-0.037
4	Cl	-0.080
5	H	0.284
6	H	0.284
7	H	0.283
8	H	0.283

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

	x	y	z	Total
	-0.242	-0.091	0.000	0.258
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.033	-2.306	0.000
y	-2.306	-43.622	0.000
z	0.000	0.000	-43.787

Traceless
	x	y	z
x	-7.328	-2.306	0.000
y	-2.306	3.788	0.000
z	0.000	0.000	3.540

Polar
3z²-r²	7.081
x²-y²	-7.411
xy	-2.306
xz	0.000
yz	0.000

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

	x	y	z
x	10.360	2.180	0.000
y	2.180	6.388	0.000
z	0.000	0.000	4.861

<r²> (average value of r²) Å²

<r²>	284.373
(<r²>)^1/2	16.863

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-311G*

	hartrees
Energy at 0K	-3112.995860
Energy at 298.15K
HF Energy	-3112.995860
Nuclear repulsion energy	303.875091

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/6-311G*

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	3183	3183	4.02	36.98	0.75	0.86
2	A	3167	3167	2.16	94.26	0.75	0.86
3	A	3114	3114	18.05	165.08	0.04	0.07
4	A	3100	3100	10.22	84.54	0.26	0.41
5	A	1493	1493	2.87	6.41	0.69	0.82
6	A	1486	1486	12.36	12.74	0.73	0.84
7	A	1369	1369	26.28	3.56	0.75	0.86
8	A	1329	1329	48.85	1.60	0.55	0.71
9	A	1248	1248	4.16	13.65	0.74	0.85
10	A	1177	1177	3.29	5.67	0.74	0.85
11	A	1061	1061	1.38	2.40	0.73	0.84
12	A	953	953	10.94	6.76	0.42	0.59
13	A	890	890	25.86	2.05	0.74	0.85
14	A	693	693	22.53	9.67	0.45	0.62
15	A	596	596	11.82	15.62	0.20	0.33
16	A	394	394	7.00	2.55	0.71	0.83
17	A	248	248	1.17	1.46	0.53	0.69
18	A	101	101	0.62	1.91	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12799.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12799.9 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/6-311G*

A	B	C
0.29817	0.04871	0.04370

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	1.093	-0.383
C2	1.283	0.898	0.402
Br3	-1.363	-0.225	0.036
Cl4	2.186	-0.573	-0.086
H5	-0.421	2.065	-0.139
H6	0.183	1.036	-1.455
H7	1.946	1.745	0.219
H8	1.090	0.819	1.470

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5106	1.9469	2.7592	1.0898	1.0881	2.1320	2.1638
C2	1.5106		2.8979	1.7937	2.1350	2.1626	1.0910	1.0885
Br3	1.9469	2.8979		3.5685	2.4828	2.4905	3.8554	3.0277
Cl4	2.7592	1.7937	3.5685		3.7095	2.9113	2.3503	2.3580
H5	1.0898	2.1350	2.4828	3.7095		1.7769	2.4149	2.5349
H6	1.0881	2.1626	2.4905	2.9113	1.7769		2.5322	3.0703
H7	2.1320	1.0910	3.8554	2.3503	2.4149	2.5322		1.7764
H8	2.1638	1.0885	3.0277	2.3580	2.5349	3.0703	1.7764

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	112.960	C1	C2	H7	109.008
C1	C2	H8	111.690	C2	C1	Br3	113.288
C2	C1	Cl4	36.769	C2	C1	H6	111.618
Br3	C1	H5	106.229	Br3	C1	H6	106.851
Cl4	C2	H7	106.568	Cl4	C2	H8	107.249
H5	C1	H6	109.343	H7	C2	H8	109.186

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.523
2	C	-0.493
3	Br	-0.026
4	Cl	-0.068
5	H	0.271
6	H	0.284
7	H	0.272
8	H	0.283

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

	x	y	z	Total
	0.231	2.833	0.122	2.845
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.298	2.983	0.400
y	2.983	-40.703	-0.102
z	0.400	-0.102	-43.420

Traceless
	x	y	z
x	-6.236	2.983	0.400
y	2.983	5.156	-0.102
z	0.400	-0.102	1.080

Polar
3z²-r²	2.160
x²-y²	-7.595
xy	2.983
xz	0.400
yz	-0.102

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

	x	y	z
x	8.244	0.247	-0.329
y	0.247	7.303	0.076
z	-0.329	0.076	5.199

<r²> (average value of r²) Å²

<r²>	223.707
(<r²>)^1/2	14.957

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

using model chemistry: wB97X-D/6-311G*

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/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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