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 B1B95/cc-pVTZ

	hartrees
Energy at 0K	-3113.434667
Energy at 298.15K
HF Energy	-3113.434667
Nuclear repulsion energy	290.271412

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 B1B95/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'	3136	3001	7.26	31.87	0.04	0.09
2	A'	3122	2989	2.48	142.18	0.04	0.08
3	A'	1491	1427	3.21	5.92	0.75	0.86
4	A'	1486	1422	4.74	4.14	0.75	0.86
5	A'	1310	1254	1.26	14.79	0.56	0.72
6	A'	1222	1170	37.40	2.53	0.38	0.55
7	A'	1086	1040	1.15	6.11	0.75	0.85
8	A'	754	722	29.55	45.28	0.27	0.43
9	A'	659	631	54.34	15.28	0.24	0.38
10	A'	248	238	0.81	4.07	0.30	0.47
11	A'	188	180	7.18	0.14	0.33	0.50
12	A"	3208	3071	0.79	7.63	0.75	0.86
13	A"	3181	3044	0.43	79.45	0.75	0.86
14	A"	1291	1236	0.02	3.10	0.75	0.86
15	A"	1124	1076	2.05	0.06	0.75	0.86
16	A"	973	932	0.23	3.34	0.75	0.86
17	A"	765	732	3.45	0.02	0.75	0.86
18	A"	110	105	5.54	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12677.7 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 12133.8 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 B1B95/cc-pVTZ

A	B	C
0.96903	0.03310	0.03240

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.641	0.000
C2	1.225	-0.226	0.000
Br3	-1.580	-0.493	0.000
Cl4	2.677	0.820	0.000
H5	-0.059	1.259	0.887
H6	-0.059	1.259	-0.887
H7	1.276	-0.849	0.885
H8	1.276	-0.849	-0.885

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5013	1.9445	2.6832	1.0828	1.0828	2.1523	2.1523
C2	1.5013		2.8179	1.7894	2.1548	2.1548	1.0836	1.0836
Br3	1.9445	2.8179		4.4548	2.4834	2.4834	3.0111	3.0111
Cl4	2.6832	1.7894	4.4548		2.9099	2.9099	2.3521	2.3521
H5	1.0828	2.1548	2.4834	2.9099		1.7743	2.4952	3.0607
H6	1.0828	2.1548	2.4834	2.9099	1.7743		3.0607	2.4952
H7	2.1523	1.0836	3.0111	2.3521	2.4952	3.0607		1.7708
H8	2.1523	1.0836	3.0111	2.3521	3.0607	2.4952	1.7708

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	108.935	C1	C2	H7	111.719
C1	C2	H8	111.719	C2	C1	Br3	109.051
C2	C1	Cl4	39.110	C2	C1	H6	111.981
Br3	C1	H5	106.756	Br3	C1	H6	106.756
Cl4	C2	H7	107.345	Cl4	C2	H8	107.345
H5	C1	H6	110.037	H7	C2	H8	109.581

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.203
2	C	-0.164
3	Br	-0.122
4	Cl	-0.156
5	H	0.160
6	H	0.160
7	H	0.162
8	H	0.162

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

	x	y	z	Total
	-0.050	-0.017	0.000	0.053
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.775	-2.215	0.000
y	-2.215	-43.176	0.000
z	0.000	0.000	-43.283

Traceless
	x	y	z
x	-6.546	-2.215	0.000
y	-2.215	3.353	0.000
z	0.000	0.000	3.193

Polar
3z²-r²	6.386
x²-y²	-6.599
xy	-2.215
xz	0.000
yz	0.000

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

	x	y	z
x	11.277	1.958	0.000
y	1.958	7.317	0.000
z	0.000	0.000	5.936

<r²> (average value of r²) Å²

<r²>	280.292
(<r²>)^1/2	16.742

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-3113.431903
Energy at 298.15K
HF Energy	-3113.431903
Nuclear repulsion energy	306.861168

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 B1B95/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	3185	3048	1.39	38.82	0.75	0.86
2	A	3162	3026	1.26	80.60	0.75	0.86
3	A	3115	2981	11.72	169.95	0.03	0.07
4	A	3096	2963	9.13	115.22	0.17	0.30
5	A	1470	1407	4.46	5.89	0.75	0.86
6	A	1462	1399	9.06	8.06	0.74	0.85
7	A	1330	1273	17.79	1.80	0.73	0.84
8	A	1290	1235	45.01	2.51	0.45	0.62
9	A	1212	1160	2.03	8.24	0.72	0.84
10	A	1146	1096	1.09	3.18	0.72	0.84
11	A	1053	1008	2.14	1.78	0.72	0.83
12	A	938	897	8.79	4.43	0.36	0.53
13	A	872	835	20.46	1.54	0.75	0.86
14	A	692	662	18.48	8.26	0.35	0.52
15	A	592	567	10.82	15.50	0.16	0.28
16	A	383	367	6.95	1.99	0.71	0.83
17	A	238	228	1.17	1.24	0.47	0.64
18	A	97	93	0.51	1.36	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 12665.9 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 12122.6 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 B1B95/cc-pVTZ

A	B	C
0.29684	0.05032	0.04494

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	1.101	-0.380
C2	1.276	0.899	0.399
Br3	-1.342	-0.224	0.036
Cl4	2.145	-0.577	-0.086
H5	-0.427	2.064	-0.132
H6	0.182	1.041	-1.448
H7	1.949	1.732	0.215
H8	1.083	0.823	1.463

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5007	1.9385	2.7319	1.0854	1.0834	2.1243	2.1511
C2	1.5007		2.8717	1.7801	2.1307	2.1518	1.0872	1.0843
Br3	1.9385	2.8717		3.5068	2.4698	2.4750	3.8329	3.0022
Cl4	2.7319	1.7801	3.5068		3.6866	2.8858	2.3373	2.3432
H5	1.0854	2.1307	2.4698	3.6866		1.7743	2.4240	2.5226
H6	1.0834	2.1518	2.4750	2.8858	1.7743		2.5231	3.0556
H7	2.1243	1.0872	3.8329	2.3373	2.4240	2.5231		1.7711
H8	2.1511	1.0843	3.0022	2.3432	2.5226	3.0556	1.7711

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	112.472	C1	C2	H7	109.305
C1	C2	H8	111.634	C2	C1	Br3	112.612
C2	C1	Cl4	37.023	C2	C1	H6	111.745
Br3	C1	H5	106.056	Br3	C1	H6	106.517
Cl4	C2	H7	106.700	Cl4	C2	H8	107.271
H5	C1	H6	109.785	H7	C2	H8	109.294

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.208
2	C	-0.172
3	Br	-0.104
4	Cl	-0.137
5	H	0.150
6	H	0.158
7	H	0.152
8	H	0.160

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

	x	y	z	Total
	0.383	2.651	0.102	2.680
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.279	2.646	0.431
y	2.646	-40.346	-0.097
z	0.431	-0.097	-42.953

Traceless
	x	y	z
x	-5.629	2.646	0.431
y	2.646	4.770	-0.097
z	0.431	-0.097	0.859

Polar
3z²-r²	1.719
x²-y²	-6.933
xy	2.646
xz	0.431
yz	-0.097

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

	x	y	z
x	9.299	0.289	-0.199
y	0.289	8.077	0.038
z	-0.199	0.038	6.234

<r²> (average value of r²) Å²

<r²>	218.247
(<r²>)^1/2	14.773

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

using model chemistry: B1B95/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: B1B95/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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