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 PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-3109.983069
Energy at 298.15K
HF Energy	-3109.983069
Nuclear repulsion energy	288.864954

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 PBEPBE/6-31G(2df,p)

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'	3040	3009	7.77	13.81	0.05	0.10
2	A'	3029	2998	1.33	130.11	0.05	0.09
3	A'	1433	1418	3.71	3.60	0.74	0.85
4	A'	1431	1416	1.29	10.49	0.73	0.84
5	A'	1256	1243	2.60	13.04	0.48	0.65
6	A'	1175	1163	34.01	1.70	0.30	0.46
7	A'	1047	1036	1.19	5.44	0.75	0.86
8	A'	721	713	31.87	53.57	0.27	0.43
9	A'	643	637	52.58	11.43	0.20	0.34
10	A'	244	242	0.80	3.80	0.28	0.43
11	A'	188	186	7.20	0.08	0.18	0.30
12	A"	3114	3082	1.29	2.52	0.75	0.86
13	A"	3089	3057	0.18	85.26	0.75	0.86
14	A"	1244	1231	0.05	6.24	0.75	0.86
15	A"	1079	1068	2.05	0.18	0.75	0.86
16	A"	941	931	0.08	4.78	0.75	0.86
17	A"	743	736	3.34	0.00	0.75	0.86
18	A"	109	108	5.14	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12262.7 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 12136.4 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 PBEPBE/6-31G(2df,p)

A	B	C
0.94615	0.03283	0.03212

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.651	0.000
C2	1.214	-0.259	0.000
Br3	-1.596	-0.453	0.000
Cl4	2.716	0.748	0.000
H5	-0.035	1.283	0.897
H6	-0.035	1.283	-0.897
H7	1.245	-0.892	0.897
H8	1.245	-0.892	-0.897

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5169	1.9408	2.7176	1.0978	1.0978	2.1762	2.1762
C2	1.5169		2.8168	1.8081	2.1771	2.1771	1.0985	1.0985
Br3	1.9408	2.8168		4.4762	2.5012	2.5012	3.0116	3.0116
Cl4	2.7176	1.8081	4.4762		2.9421	2.9421	2.3787	2.3787
H5	1.0978	2.1771	2.5012	2.9421		1.7939	2.5237	3.0962
H6	1.0978	2.1771	2.5012	2.9421	1.7939		3.0962	2.5237
H7	2.1762	1.0985	3.0116	2.3787	2.5237	3.0962		1.7936
H8	2.1762	1.0985	3.0116	2.3787	3.0962	2.5237	1.7936

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	109.319	C1	C2	H7	111.628
C1	C2	H8	111.628	C2	C1	Br3	108.484
C2	C1	Cl4	38.895	C2	C1	H6	111.745
Br3	C1	H5	107.546	Br3	C1	H6	107.546
Cl4	C2	H7	107.316	Cl4	C2	H8	107.316
H5	C1	H6	109.589	H7	C2	H8	109.448

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.333
2	C	-0.197
3	Br	-0.020
4	Cl	-0.158
5	H	0.177
6	H	0.177
7	H	0.177
8	H	0.177

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

	x	y	z	Total
	-0.226	-0.063	0.000	0.234
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.488	-1.976	0.000
y	-1.976	-42.636	0.000
z	0.000	0.000	-42.956

Traceless
	x	y	z
x	-6.692	-1.976	0.000
y	-1.976	3.586	0.000
z	0.000	0.000	3.106

Polar
3z²-r²	6.212
x²-y²	-6.852
xy	-1.976
xz	0.000
yz	0.000

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

	x	y	z
x	11.399	1.695	0.000
y	1.695	7.241	0.000
z	0.000	0.000	6.266

<r²> (average value of r²) Å²

<r²>	282.369
(<r²>)^1/2	16.804

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-3109.980455
Energy at 298.15K
HF Energy	-3109.980455
Nuclear repulsion energy	305.178006

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 PBEPBE/6-31G(2df,p)

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	3090	3059	1.93	31.43	0.75	0.86
2	A	3073	3041	0.82	87.63	0.75	0.86
3	A	3017	2986	11.39	161.13	0.03	0.06
4	A	3004	2973	6.96	92.59	0.27	0.42
5	A	1412	1397	3.03	7.75	0.68	0.81
6	A	1406	1391	7.73	12.34	0.75	0.86
7	A	1277	1264	19.75	3.76	0.72	0.83
8	A	1239	1227	41.59	1.41	0.32	0.49
9	A	1163	1151	2.38	12.28	0.74	0.85
10	A	1102	1090	0.92	4.07	0.74	0.85
11	A	1014	1004	2.33	2.55	0.69	0.82
12	A	906	897	8.07	4.71	0.36	0.53
13	A	842	833	19.62	0.96	0.73	0.84
14	A	665	658	18.42	7.66	0.34	0.50
15	A	581	575	8.88	12.84	0.14	0.24
16	A	377	373	7.03	1.81	0.71	0.83
17	A	236	233	1.21	0.96	0.24	0.39
18	A	96	95	0.51	0.95	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 12249.9 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 12123.7 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 PBEPBE/6-31G(2df,p)

A	B	C
0.29211	0.04985	0.04448

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.107	-0.382
C2	1.275	0.909	0.400
Br3	-1.345	-0.229	0.036
Cl4	2.161	-0.578	-0.087
H5	-0.444	2.085	-0.125
H6	0.169	1.062	-1.465
H7	1.954	1.756	0.213
H8	1.080	0.830	1.479

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5161	1.9354	2.7627	1.1007	1.0982	2.1511	2.1741
C2	1.5161		2.8795	1.7986	2.1476	2.1737	1.1018	1.0990
Br3	1.9354	2.8795		3.5253	2.4878	2.4924	3.8542	3.0140
Cl4	2.7627	1.7986	3.5253		3.7252	2.9247	2.3631	2.3670
H5	1.1007	2.1476	2.4878	3.7252		1.7939	2.4438	2.5439
H6	1.0982	2.1737	2.4924	2.9247	1.7939		2.5463	3.0905
H7	2.1511	1.1018	3.8542	2.3631	2.4438	2.5463		1.7956
H8	2.1741	1.0990	3.0140	2.3670	2.5439	3.0905	1.7956

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	112.642	C1	C2	H7	109.491
C1	C2	H8	111.482	C2	C1	Br3	112.516
C2	C1	Cl4	36.930	C2	C1	H6	111.500
Br3	C1	H5	106.805	Br3	C1	H6	107.248
Cl4	C2	H7	106.643	Cl4	C2	H8	107.063
H5	C1	H6	109.335	H7	C2	H8	109.353

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.341
2	C	-0.199
3	Br	-0.007
4	Cl	-0.140
5	H	0.170
6	H	0.177
7	H	0.165
8	H	0.176

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

	x	y	z	Total
	0.264	2.568	0.115	2.584
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.947	2.593	0.433
y	2.593	-39.987	-0.082
z	0.433	-0.082	-42.584

Traceless
	x	y	z
x	-5.661	2.593	0.433
y	2.593	4.778	-0.082
z	0.433	-0.082	0.883

Polar
3z²-r²	1.766
x²-y²	-6.960
xy	2.593
xz	0.433
yz	-0.082

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

	x	y	z
x	9.405	0.114	-0.178
y	0.114	8.046	0.053
z	-0.178	0.053	6.425

<r²> (average value of r²) Å²

<r²>	220.101
(<r²>)^1/2	14.836

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

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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