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 HF/6-31+G**

	hartrees
Energy at 0K	-3107.463484
Energy at 298.15K
HF Energy	-3107.463484
Nuclear repulsion energy	289.022581

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 HF/6-31+G**

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'	3291	2976	11.97	30.06	0.08	0.15
2	A'	3282	2967	3.46	115.09	0.09	0.16
3	A'	1622	1467	0.07	11.84	0.68	0.81
4	A'	1616	1461	8.66	0.01	0.04	0.08
5	A'	1465	1325	1.40	19.69	0.38	0.55
6	A'	1364	1234	77.09	2.79	0.29	0.44
7	A'	1139	1030	1.15	7.34	0.71	0.83
8	A'	805	728	33.36	59.08	0.29	0.45
9	A'	693	626	93.55	12.97	0.24	0.39
10	A'	268	242	0.77	7.56	0.29	0.45
11	A'	208	188	8.73	0.21	0.22	0.36
12	A"	3370	3047	1.14	6.10	0.75	0.86
13	A"	3345	3025	0.53	88.78	0.75	0.86
14	A"	1411	1276	0.07	9.55	0.75	0.86
15	A"	1245	1126	1.89	0.19	0.75	0.86
16	A"	1080	976	0.29	4.34	0.75	0.86
17	A"	828	749	2.06	0.01	0.75	0.86
18	A"	144	130	7.94	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13587.5 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 12285.8 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 HF/6-31+G**

A	B	C
0.97131	0.03272	0.03203

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

Geometric Data calculated at HF/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.632	0.000
C2	1.243	-0.229	0.000
Br3	-1.589	-0.498	0.000
Cl4	2.688	0.836	0.000
H5	-0.062	1.246	0.883
H6	-0.062	1.246	-0.883
H7	1.300	-0.847	0.882
H8	1.300	-0.847	-0.882

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5119	1.9496	2.6953	1.0772	1.0772	2.1576	2.1576
C2	1.5119		2.8444	1.7951	2.1583	2.1583	1.0779	1.0779
Br3	1.9496	2.8444		4.4798	2.4799	2.4799	3.0413	3.0413
Cl4	2.6953	1.7951	4.4798		2.9171	2.9171	2.3521	2.3521
H5	1.0772	2.1583	2.4799	2.9171		1.7659	2.4972	3.0577
H6	1.0772	2.1583	2.4799	2.9171	1.7659		3.0577	2.4972
H7	2.1576	1.0779	3.0413	2.3521	2.4972	3.0577		1.7633
H8	2.1576	1.0779	3.0413	2.3521	3.0577	2.4972	1.7633

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	108.878	C1	C2	H7	111.743
C1	C2	H8	111.743	C2	C1	Br3	109.872
C2	C1	Cl4	39.065	C2	C1	H6	111.850
Br3	C1	H5	106.441	Br3	C1	H6	106.441
Cl4	C2	H7	107.257	Cl4	C2	H8	107.257
H5	C1	H6	110.102	H7	C2	H8	109.755

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.240
2	C	-0.249
3	Br	-0.204
4	Cl	-0.075
5	H	0.189
6	H	0.189
7	H	0.195
8	H	0.195

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

	x	y	z	Total
	-0.022	-0.025	0.000	0.033
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.312	-2.947	0.000
y	-2.947	-44.133	0.000
z	0.000	0.000	-44.183

Traceless
	x	y	z
x	-8.154	-2.947	0.000
y	-2.947	4.114	0.000
z	0.000	0.000	4.040

Polar
3z²-r²	8.080
x²-y²	-8.179
xy	-2.947
xz	0.000
yz	0.000

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

	x	y	z
x	10.304	1.923	0.000
y	1.923	7.063	0.000
z	0.000	0.000	5.929

<r²> (average value of r²) Å²

<r²>	284.017
(<r²>)^1/2	16.853

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31+G**

	hartrees
Energy at 0K	-3107.459311
Energy at 298.15K
HF Energy	-3107.459311
Nuclear repulsion energy	302.773088

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 HF/6-31+G**

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	3346	3026	1.33	34.03	0.75	0.86
2	A	3329	3010	1.39	81.03	0.75	0.86
3	A	3272	2959	20.49	151.62	0.05	0.09
4	A	3253	2942	10.18	77.09	0.28	0.44
5	A	1609	1455	0.54	5.62	0.72	0.84
6	A	1602	1448	11.29	12.69	0.73	0.84
7	A	1472	1331	35.53	2.09	0.59	0.75
8	A	1430	1293	81.52	3.11	0.26	0.41
9	A	1337	1209	1.87	10.58	0.70	0.82
10	A	1258	1137	1.91	3.06	0.71	0.83
11	A	1131	1023	1.04	3.64	0.65	0.79
12	A	1010	914	11.45	6.92	0.27	0.43
13	A	967	874	21.09	1.88	0.73	0.84
14	A	726	657	37.47	15.67	0.42	0.59
15	A	610	552	22.97	25.46	0.20	0.33
16	A	421	381	9.06	2.42	0.69	0.82
17	A	267	241	1.68	1.76	0.20	0.33
18	A	99	90	1.07	1.33	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 13569.7 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 12269.7 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 HF/6-31+G**

A	B	C
0.31350	0.04704	0.04275

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

Geometric Data calculated at HF/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.020	1.054	-0.404
C2	1.271	0.868	0.424
Br3	-1.386	-0.219	0.036
Cl4	2.235	-0.548	-0.087
H5	-0.401	2.028	-0.203
H6	0.215	0.951	-1.459
H7	1.908	1.731	0.294
H8	1.044	0.745	1.471

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5123	1.9469	2.7525	1.0796	1.0776	2.1241	2.1593
C2	1.5123		2.8966	1.7877	2.1298	2.1603	1.0812	1.0781
Br3	1.9469	2.8966		3.6378	2.4648	2.4830	3.8368	2.9827
Cl4	2.7525	1.7877	3.6378		3.6879	2.8645	2.3342	2.3496
H5	1.0796	2.1298	2.4648	3.6879		1.7660	2.3808	2.5568
H6	1.0776	2.1603	2.4830	2.8645	1.7660		2.5586	3.0519
H7	2.1241	1.0812	3.8368	2.3342	2.3808	2.5586		1.7620
H8	2.1593	1.0781	2.9827	2.3496	2.5568	3.0519	1.7620

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	112.779	C1	C2	H7	108.836
C1	C2	H8	111.844	C2	C1	Br3	113.127
C2	C1	Cl4	36.786	C2	C1	H6	111.955
Br3	C1	H5	105.442	Br3	C1	H6	106.812
Cl4	C2	H7	106.276	Cl4	C2	H8	107.550
H5	C1	H6	109.890	H7	C2	H8	109.370

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.207
2	C	-0.249
3	Br	-0.216
4	Cl	-0.066
5	H	0.175
6	H	0.189
7	H	0.181
8	H	0.193

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

	x	y	z	Total
	0.405	3.056	0.117	3.084
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.575	3.058	0.582
y	3.058	-41.198	-0.167
z	0.582	-0.167	-43.653

Traceless
	x	y	z
x	-7.150	3.058	0.582
y	3.058	5.416	-0.167
z	0.582	-0.167	1.734

Polar
3z²-r²	3.468
x²-y²	-8.377
xy	3.058
xz	0.582
yz	-0.167

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

	x	y	z
x	8.823	0.211	-0.384
y	0.211	7.609	0.071
z	-0.384	0.071	6.142

<r²> (average value of r²) Å²

<r²>	227.951
(<r²>)^1/2	15.098

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

using model chemistry: HF/6-31+G**

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: HF/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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