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=FULLultrafine/6-311G*

	hartrees
Energy at 0K	-3112.430493
Energy at 298.15K
HF Energy	-3112.110978
Nuclear repulsion energy	287.622820

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=FULLultrafine/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'	3144	3144	12.98	11.41	0.08	0.14
2	A'	3135	3135	1.60	145.57	0.08	0.15
3	A'	1518	1518	1.10	13.03	0.72	0.84
4	A'	1517	1517	6.42	2.50	0.72	0.84
5	A'	1361	1361	3.24	14.79	0.62	0.77
6	A'	1268	1268	50.07	3.09	0.52	0.69
7	A'	1081	1081	1.00	9.65	0.74	0.85
8	A'	746	746	28.06	56.07	0.30	0.46
9	A'	646	646	60.91	12.88	0.25	0.40
10	A'	249	249	0.82	4.98	0.38	0.55
11	A'	197	197	7.56	0.19	0.31	0.48
12	A"	3219	3219	3.84	2.91	0.75	0.86
13	A"	3196	3196	0.48	96.57	0.75	0.86
14	A"	1326	1326	0.21	5.67	0.75	0.86
15	A"	1166	1166	4.78	0.09	0.75	0.86
16	A"	1004	1004	0.19	6.47	0.75	0.86
17	A"	783	783	4.85	0.03	0.75	0.86
18	A"	117	117	5.84	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12836.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12836.4 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 B2PLYP=FULLultrafine/6-311G*

A	B	C
0.96021	0.03245	0.03176

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.644	0.000
C2	1.238	-0.222	0.000
Br3	-1.594	-0.505	0.000
Cl4	2.700	0.841	0.000
H5	-0.061	1.264	0.889
H6	-0.061	1.264	-0.889
H7	1.294	-0.844	0.889
H8	1.294	-0.844	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5108	1.9650	2.7071	1.0859	1.0859	2.1630	2.1630
C2	1.5108		2.8459	1.8075	2.1651	2.1651	1.0862	1.0862
Br3	1.9650	2.8459		4.4998	2.5037	2.5037	3.0404	3.0404
Cl4	2.7071	1.8075	4.4998		2.9318	2.9318	2.3676	2.3676
H5	1.0859	2.1651	2.5037	2.9318		1.7789	2.5062	3.0729
H6	1.0859	2.1651	2.5037	2.9318	1.7789		3.0729	2.5062
H7	2.1630	1.0862	3.0404	2.3676	2.5062	3.0729		1.7773
H8	2.1630	1.0862	3.0404	2.3676	3.0729	2.5062	1.7773

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	109.005	C1	C2	H7	111.751
C1	C2	H8	111.751	C2	C1	Br3	109.230
C2	C1	Cl4	39.146	C2	C1	H6	111.939
Br3	C1	H5	106.731	Br3	C1	H6	106.731
Cl4	C2	H7	107.162	Cl4	C2	H8	107.162
H5	C1	H6	109.998	H7	C2	H8	109.793

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.498
2	C	-0.474
3	Br	-0.046
4	Cl	-0.085
5	H	0.276
6	H	0.276
7	H	0.275
8	H	0.275

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

	x	y	z	Total
	-0.187	-0.063	0.000	0.198
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.378	-2.386	-0.009
y	-2.386	-44.084	-0.003
z	-0.009	-0.003	-44.168

Traceless
	x	y	z
x	-7.252	-2.386	-0.009
y	-2.386	3.689	-0.003
z	-0.009	-0.003	3.563

Polar
3z²-r²	7.125
x²-y²	-7.294
xy	-2.386
xz	-0.009
yz	-0.003

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

	x	y	z
x	10.477	2.275	0.000
y	2.275	6.422	0.000
z	0.000	0.000	4.829

<r²> (average value of r²) Å²

<r²>	285.976
(<r²>)^1/2	16.911

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-311G*

	hartrees
Energy at 0K	-3112.427310
Energy at 298.15K
HF Energy	-3112.107604
Nuclear repulsion energy	303.386284

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=FULLultrafine/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	3193	3193	4.04	36.62	0.75	0.86
2	A	3175	3175	1.97	93.80	0.75	0.86
3	A	3122	3122	17.26	164.20	0.04	0.07
4	A	3106	3106	10.41	95.50	0.26	0.41
5	A	1501	1501	2.06	6.21	0.69	0.82
6	A	1495	1495	11.03	12.94	0.73	0.85
7	A	1375	1375	28.04	3.40	0.74	0.85
8	A	1333	1333	50.21	1.87	0.58	0.73
9	A	1243	1243	5.17	13.92	0.74	0.85
10	A	1177	1177	3.31	5.65	0.74	0.85
11	A	1061	1061	1.12	2.61	0.74	0.85
12	A	955	955	10.39	7.03	0.43	0.60
13	A	891	891	24.14	2.00	0.74	0.85
14	A	683	683	23.12	10.48	0.43	0.60
15	A	579	579	12.21	15.87	0.21	0.34
16	A	391	391	7.27	2.71	0.71	0.83
17	A	247	247	1.19	1.51	0.53	0.69
18	A	102	102	0.54	1.93	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12814.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12814.0 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=FULLultrafine/6-311G*

A	B	C
0.29579	0.04869	0.04364

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	1.101	-0.385
C2	1.287	0.900	0.404
Br3	-1.364	-0.225	0.036
Cl4	2.184	-0.577	-0.086
H5	-0.417	2.070	-0.141
H6	0.191	1.038	-1.455
H7	1.953	1.744	0.224
H8	1.089	0.819	1.470

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5108	1.9582	2.7590	1.0887	1.0865	2.1316	2.1622
C2	1.5108		2.9036	1.7965	2.1375	2.1630	1.0901	1.0870
Br3	1.9582	2.9036		3.5684	2.4895	2.4970	3.8623	3.0277
Cl4	2.7590	1.7965	3.5684		3.7115	2.9078	2.3527	2.3603
H5	1.0887	2.1375	2.4895	3.7115		1.7779	2.4199	2.5356
H6	1.0865	2.1630	2.4970	2.9078	1.7779		2.5348	3.0679
H7	2.1316	1.0901	3.8623	2.3527	2.4199	2.5348		1.7760
H8	2.1622	1.0870	3.0277	2.3603	2.5356	3.0679	1.7760

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	112.783	C1	C2	H7	109.009
C1	C2	H8	111.637	C2	C1	Br3	113.017
C2	C1	Cl4	36.894	C2	C1	H6	111.731
Br3	C1	H5	106.034	Br3	C1	H6	106.655
Cl4	C2	H7	106.606	Cl4	C2	H8	107.311
H5	C1	H6	109.637	H7	C2	H8	109.329

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.502
2	C	-0.472
3	Br	-0.033
4	Cl	-0.071
5	H	0.263
6	H	0.277
7	H	0.263
8	H	0.275

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

	x	y	z	Total
	0.279	2.800	0.113	2.816
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.636	2.923	0.395
y	2.923	-41.139	-0.087
z	0.395	-0.087	-43.815

Traceless
	x	y	z
x	-6.159	2.923	0.395
y	2.923	5.087	-0.087
z	0.395	-0.087	1.072

Polar
3z²-r²	2.144
x²-y²	-7.498
xy	2.923
xz	0.395
yz	-0.087

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

	x	y	z
x	8.261	0.260	-0.327
y	0.260	7.318	0.077
z	-0.327	0.077	5.176

<r²> (average value of r²) Å²

<r²>	224.257
(<r²>)^1/2	14.975

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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