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 B2PLYP/TZVP

	hartrees
Energy at 0K	-3112.376459
Energy at 298.15K
HF Energy	-3112.159261
Nuclear repulsion energy	287.326466

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 B2PLYP/TZVP

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'	3146	3002	8.76	24.43	0.06	0.12
2	A'	3135	2992	2.00	151.69	0.06	0.12
3	A'	1509	1441	1.16	10.36	0.74	0.85
4	A'	1505	1436	4.88	2.21	0.75	0.86
5	A'	1349	1287	2.55	18.43	0.57	0.72
6	A'	1256	1199	54.68	3.01	0.45	0.62
7	A'	1079	1029	1.08	10.24	0.74	0.85
8	A'	742	708	26.67	55.20	0.31	0.47
9	A'	640	611	60.21	13.02	0.29	0.45
10	A'	248	236	0.91	5.51	0.37	0.54
11	A'	195	186	7.59	0.23	0.42	0.59
12	A"	3221	3074	1.25	6.02	0.75	0.86
13	A"	3197	3051	0.50	90.15	0.75	0.86
14	A"	1311	1251	0.02	7.11	0.75	0.86
15	A"	1144	1092	2.65	0.10	0.75	0.86
16	A"	990	945	0.36	4.98	0.75	0.86
17	A"	785	749	2.49	0.04	0.75	0.86
18	A"	114	109	5.77	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12781.9 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 12199.0 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 B2PLYP/TZVP

A	B	C
0.96206	0.03236	0.03168

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.644	0.000
C2	1.237	-0.217	0.000
Br3	-1.594	-0.513	0.000
Cl4	2.700	0.855	0.000
H5	-0.067	1.260	0.890
H6	-0.067	1.260	-0.890
H7	1.295	-0.837	0.888
H8	1.295	-0.837	-0.888

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5074	1.9695	2.7081	1.0839	1.0839	2.1586	2.1586
C2	1.5074		2.8462	1.8137	2.1618	2.1618	1.0846	1.0846
Br3	1.9695	2.8462		4.5063	2.5031	2.5031	3.0393	3.0393
Cl4	2.7081	1.8137	4.5063		2.9345	2.9345	2.3720	2.3720
H5	1.0839	2.1618	2.5031	2.9345		1.7793	2.5004	3.0679
H6	1.0839	2.1618	2.5031	2.9345	1.7793		3.0679	2.5004
H7	2.1586	1.0846	3.0393	2.3720	2.5004	3.0679		1.7762
H8	2.1586	1.0846	3.0393	2.3720	3.0679	2.5004	1.7762

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	108.909	C1	C2	H7	111.737
C1	C2	H8	111.737	C2	C1	Br3	109.164
C2	C1	Cl4	39.316	C2	C1	H6	112.040
Br3	C1	H5	106.480	Br3	C1	H6	106.480
Cl4	C2	H7	107.155	Cl4	C2	H8	107.155
H5	C1	H6	110.323	H7	C2	H8	109.930

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.168
2	C	-0.176
3	Br	-0.135
4	Cl	-0.132
5	H	0.151
6	H	0.151
7	H	0.154
8	H	0.154

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

	x	y	z	Total
	-0.063	-0.030	0.000	0.070
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.806	-2.356	-0.011
y	-2.356	-43.853	-0.004
z	-0.011	-0.004	-43.922

Traceless
	x	y	z
x	-6.919	-2.356	-0.011
y	-2.356	3.512	-0.004
z	-0.011	-0.004	3.407

Polar
3z²-r²	6.815
x²-y²	-6.954
xy	-2.356
xz	-0.011
yz	-0.004

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

	x	y	z
x	10.741	2.201	0.000
y	2.201	6.882	-0.000
z	0.000	-0.000	5.476

<r²> (average value of r²) Å²

<r²>	286.362
(<r²>)^1/2	16.922

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/TZVP

	hartrees
Energy at 0K	-3112.373257
Energy at 298.15K
HF Energy	-3112.155809
Nuclear repulsion energy	302.899849

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 B2PLYP/TZVP

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	3196	3050	1.78	36.95	0.75	0.86
2	A	3177	3032	1.40	88.39	0.75	0.86
3	A	3123	2980	13.57	179.32	0.04	0.07
4	A	3107	2965	8.90	106.82	0.21	0.34
5	A	1488	1421	2.19	6.54	0.73	0.84
6	A	1480	1413	9.24	12.13	0.73	0.85
7	A	1361	1299	27.27	3.64	0.75	0.86
8	A	1319	1259	58.39	2.43	0.54	0.70
9	A	1226	1170	3.07	12.58	0.74	0.85
10	A	1158	1105	1.89	4.50	0.74	0.85
11	A	1055	1007	1.49	2.55	0.73	0.84
12	A	947	904	7.78	5.20	0.35	0.52
13	A	883	842	19.51	1.87	0.74	0.85
14	A	677	646	21.82	11.45	0.46	0.63
15	A	573	547	12.55	16.27	0.23	0.38
16	A	388	370	8.01	2.61	0.73	0.84
17	A	246	235	1.14	1.47	0.48	0.65
18	A	100	95	0.58	1.84	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12751.3 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 12169.9 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 B2PLYP/TZVP

A	B	C
0.29516	0.04848	0.04345

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	1.101	-0.386
C2	1.284	0.904	0.404
Br3	-1.367	-0.225	0.036
Cl4	2.191	-0.577	-0.085
H5	-0.419	2.067	-0.142
H6	0.191	1.032	-1.454
H7	1.949	1.746	0.222
H8	1.085	0.822	1.468

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5068	1.9629	2.7631	1.0869	1.0847	2.1261	2.1581
C2	1.5068		2.9057	1.8043	2.1333	2.1599	1.0883	1.0853
Br3	1.9629	2.9057		3.5775	2.4873	2.4956	3.8628	3.0273
Cl4	2.7631	1.8043	3.5775		3.7154	2.9088	2.3561	2.3649
H5	1.0869	2.1333	2.4873	3.7154		1.7789	2.4170	2.5308
H6	1.0847	2.1599	2.4956	2.9088	1.7789		2.5318	3.0631
H7	2.1261	1.0883	3.8628	2.3561	2.4170	2.5318		1.7758
H8	2.1581	1.0853	3.0273	2.3649	2.5308	3.0631	1.7758

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	112.820	C1	C2	H7	108.950
C1	C2	H8	111.691	C2	C1	Br3	113.087
C2	C1	Cl4	37.005	C2	C1	H6	111.881
Br3	C1	H5	105.670	Br3	C1	H6	106.352
Cl4	C2	H7	106.433	Cl4	C2	H8	107.219
H5	C1	H6	110.011	H7	C2	H8	109.561

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.173
2	C	-0.174
3	Br	-0.122
4	Cl	-0.120
5	H	0.141
6	H	0.150
7	H	0.144
8	H	0.154

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

	x	y	z	Total
	0.372	2.753	0.112	2.780
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.245	2.805	0.423
y	2.805	-40.892	-0.086
z	0.423	-0.086	-43.569

Traceless
	x	y	z
x	-6.015	2.805	0.423
y	2.805	5.015	-0.086
z	0.423	-0.086	1.000

Polar
3z²-r²	2.000
x²-y²	-7.353
xy	2.805
xz	0.423
yz	-0.086

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

	x	y	z
x	8.764	0.403	-0.317
y	0.403	7.745	0.015
z	-0.317	0.015	5.731

<r²> (average value of r²) Å²

<r²>	224.808
(<r²>)^1/2	14.994

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

using model chemistry: B2PLYP/TZVP

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: B2PLYP/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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