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/aug-cc-pVTZ

	hartrees
Energy at 0K	-3113.110962
Energy at 298.15K
HF Energy	-3113.110962
Nuclear repulsion energy	289.105505

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/aug-cc-pVTZ

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'	3128	2992	7.07	29.85	0.04	0.07
2	A'	3117	2982	2.18	137.77	0.03	0.06
3	A'	1499	1434	2.07	5.19	0.72	0.84
4	A'	1494	1429	6.85	1.69	0.71	0.83
5	A'	1330	1273	1.06	20.60	0.31	0.47
6	A'	1241	1187	37.24	2.99	0.24	0.39
7	A'	1075	1028	1.14	4.41	0.69	0.82
8	A'	763	730	24.34	47.97	0.23	0.38
9	A'	669	640	55.61	12.82	0.21	0.35
10	A'	253	242	0.82	4.81	0.20	0.34
11	A'	198	190	6.54	0.25	0.17	0.29
12	A"	3201	3062	0.37	5.17	0.75	0.86
13	A"	3176	3038	0.24	68.29	0.75	0.86
14	A"	1302	1245	0.01	2.64	0.75	0.86
15	A"	1138	1089	1.46	0.02	0.75	0.86
16	A"	984	941	0.14	0.91	0.75	0.86
17	A"	771	737	2.93	0.00	0.75	0.86
18	A"	110	105	5.57	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12724.4 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12172.2 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.96694	0.03278	0.03209

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.638	0.000
C2	1.232	-0.233	0.000
Br3	-1.590	-0.487	0.000
Cl4	2.694	0.812	0.000
H5	-0.055	1.258	0.888
H6	-0.055	1.258	-0.888
H7	1.283	-0.856	0.887
H8	1.283	-0.856	-0.887

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5088	1.9478	2.6996	1.0847	1.0847	2.1601	2.1601
C2	1.5088		2.8336	1.7971	2.1606	2.1606	1.0854	1.0854
Br3	1.9478	2.8336		4.4767	2.4882	2.4882	3.0298	3.0298
Cl4	2.6996	1.7971	4.4767		2.9230	2.9230	2.3580	2.3580
H5	1.0847	2.1606	2.4882	2.9230		1.7767	2.5018	3.0679
H6	1.0847	2.1606	2.4882	2.9230	1.7767		3.0679	2.5018
H7	2.1601	1.0854	3.0298	2.3580	2.5018	3.0679		1.7748
H8	2.1601	1.0854	3.0298	2.3580	3.0679	2.5018	1.7748

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	109.182	C1	C2	H7	111.703
C1	C2	H8	111.703	C2	C1	Br3	109.463
C2	C1	Cl4	38.956	C2	C1	H6	111.791
Br3	C1	H5	106.789	Br3	C1	H6	106.789
Cl4	C2	H7	107.181	Cl4	C2	H8	107.181
H5	C1	H6	109.968	H7	C2	H8	109.684

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.415
2	C	-0.221
3	Br	-0.101
4	Cl	-0.292
5	H	0.261
6	H	0.261
7	H	0.254
8	H	0.254

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

	x	y	z	Total
	-0.095	-0.041	0.000	0.104
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.134	-2.270	0.000
y	-2.270	-43.437	0.000
z	0.000	0.000	-43.531

Traceless
	x	y	z
x	-6.650	-2.270	0.000
y	-2.270	3.396	0.000
z	0.000	0.000	3.254

Polar
3z²-r²	6.509
x²-y²	-6.697
xy	-2.270
xz	0.000
yz	0.000

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

	x	y	z
x	12.248	1.636	0.000
y	1.636	8.641	0.000
z	0.000	0.000	7.605

<r²> (average value of r²) Å²

<r²>	282.888
(<r²>)^1/2	16.819

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-3113.108402
Energy at 298.15K
HF Energy	-3113.108402
Nuclear repulsion energy	304.672346

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/aug-cc-pVTZ

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	3180	3042	0.81	33.93	0.75	0.86
2	A	3161	3024	0.81	71.22	0.75	0.85
3	A	3112	2976	11.87	175.68	0.03	0.05
4	A	3096	2962	7.90	90.58	0.16	0.28
5	A	1480	1416	5.48	4.74	0.75	0.86
6	A	1472	1408	9.80	6.03	0.73	0.84
7	A	1342	1284	17.38	1.67	0.23	0.38
8	A	1306	1249	46.64	4.04	0.31	0.48
9	A	1226	1172	1.13	4.77	0.71	0.83
10	A	1157	1106	0.75	1.22	0.67	0.80
11	A	1053	1007	2.26	0.93	0.75	0.86
12	A	943	902	8.23	3.83	0.16	0.28
13	A	881	843	19.61	1.28	0.71	0.83
14	A	691	661	18.87	9.01	0.27	0.43
15	A	597	571	10.22	18.64	0.12	0.21
16	A	392	375	6.86	1.55	0.69	0.82
17	A	245	234	1.22	1.25	0.19	0.32
18	A	98	93	0.60	0.92	0.61	0.76

Unscaled Zero Point Vibrational Energy (zpe) 12715.2 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12163.4 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/aug-cc-pVTZ

A	B	C
0.29925	0.04901	0.04396

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	1.092	-0.383
C2	1.280	0.897	0.402
Br3	-1.359	-0.224	0.036
Cl4	2.179	-0.572	-0.086
H5	-0.422	2.060	-0.141
H6	0.184	1.028	-1.453
H7	1.943	1.740	0.221
H8	1.085	0.815	1.467

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5075	1.9434	2.7511	1.0869	1.0853	2.1283	2.1592
C2	1.5075		2.8905	1.7896	2.1320	2.1582	1.0882	1.0860
Br3	1.9434	2.8905		3.5571	2.4750	2.4827	3.8468	3.0172
Cl4	2.7511	1.7896	3.5571		3.7008	2.8997	2.3440	2.3516
H5	1.0869	2.1320	2.4750	3.7008		1.7756	2.4143	2.5316
H6	1.0853	2.1582	2.4827	2.8997	1.7756		2.5302	3.0632
H7	2.1283	1.0882	3.8468	2.3440	2.4143	2.5302		1.7739
H8	2.1592	1.0860	3.0172	2.3516	2.5316	3.0632	1.7739

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	112.829	C1	C2	H7	109.092
C1	C2	H8	111.697	C2	C1	Br3	113.171
C2	C1	Cl4	36.838	C2	C1	H6	111.661
Br3	C1	H5	106.040	Br3	C1	H6	106.658
Cl4	C2	H7	106.519	Cl4	C2	H8	107.180
H5	C1	H6	109.654	H7	C2	H8	109.349

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.429
2	C	-0.228
3	Br	-0.079
4	Cl	-0.252
5	H	0.239
6	H	0.252
7	H	0.234
8	H	0.262

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

	x	y	z	Total
	0.339	2.667	0.106	2.691
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.801	2.728	0.482
y	2.728	-40.505	-0.099
z	0.482	-0.099	-43.199

Traceless
	x	y	z
x	-5.949	2.728	0.482
y	2.728	4.995	-0.099
z	0.482	-0.099	0.954

Polar
3z²-r²	1.908
x²-y²	-7.296
xy	2.728
xz	0.482
yz	-0.099

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

	x	y	z
x	10.639	0.152	-0.158
y	0.152	9.128	0.032
z	-0.158	0.032	7.780

<r²> (average value of r²) Å²

<r²>	222.371
(<r²>)^1/2	14.912

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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