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/3-21G

	hartrees
Energy at 0K	-3097.205082
Energy at 298.15K
HF Energy	-3097.115501
Nuclear repulsion energy	281.568383

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/3-21G

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'	3182	3182	4.31	7.82	0.11	0.20
2	A'	3172	3172	0.33	136.79	0.09	0.16
3	A'	1557	1557	7.84	8.34	0.75	0.86
4	A'	1554	1554	6.67	14.67	0.75	0.86
5	A'	1340	1340	0.10	37.32	0.48	0.65
6	A'	1274	1274	41.90	0.13	0.28	0.44
7	A'	1059	1059	1.26	24.78	0.66	0.80
8	A'	681	681	5.96	86.60	0.32	0.48
9	A'	625	625	80.54	0.52	0.47	0.64
10	A'	238	238	1.02	8.75	0.39	0.56
11	A'	191	191	8.84	0.09	0.51	0.67
12	A"	3263	3263	0.99	3.73	0.75	0.86
13	A"	3237	3237	0.04	90.68	0.75	0.86
14	A"	1350	1350	0.02	11.54	0.75	0.86
15	A"	1156	1156	1.22	0.04	0.75	0.86
16	A"	967	967	0.11	16.66	0.75	0.86
17	A"	791	791	6.62	0.08	0.75	0.86
18	A"	109	109	6.89	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12872.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12872.4 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/3-21G

A	B	C
0.93603	0.03098	0.03034

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

Geometric Data calculated at B2PLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.644	0.000
C2	1.228	-0.236	0.000
Br3	-1.621	-0.540	0.000
Cl4	2.755	0.919	0.000
H5	-0.061	1.257	0.894
H6	-0.061	1.257	-0.894
H7	1.322	-0.837	0.899
H8	1.322	-0.837	-0.899

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5111	2.0077	2.7690	1.0856	1.0856	2.1788	2.1788
C2	1.5111		2.8657	1.9140	2.1654	2.1654	1.0850	1.0850
Br3	2.0077	2.8657		4.6131	2.5426	2.5426	3.0910	3.0910
Cl4	2.7690	1.9140	4.6131		2.9739	2.9739	2.4379	2.4379
H5	1.0856	2.1654	2.5426	2.9739		1.7884	2.5087	3.0834
H6	1.0856	2.1654	2.5426	2.9739	1.7884		3.0834	2.5087
H7	2.1788	1.0850	3.0910	2.4379	2.5087	3.0834		1.7971
H8	2.1788	1.0850	3.0910	2.4379	3.0834	2.5087	1.7971

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	107.306	C1	C2	H7	113.101
C1	C2	H8	113.101	C2	C1	Br3	108.230
C2	C1	Cl4	41.294	C2	C1	H6	111.960
Br3	C1	H5	106.733	Br3	C1	H6	106.733
Cl4	C2	H7	105.398	Cl4	C2	H8	105.398
H5	C1	H6	110.907	H7	C2	H8	111.811

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.583
2	C	-0.495
3	Br	0.056
4	Cl	-0.061
5	H	0.272
6	H	0.272
7	H	0.270
8	H	0.270

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

	x	y	z	Total
	-0.759	-0.446	0.000	0.881
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.742	-3.533	-0.012
y	-3.533	-44.031	-0.004
z	-0.012	-0.004	-43.695

Traceless
	x	y	z
x	-8.879	-3.533	-0.012
y	-3.533	4.187	-0.004
z	-0.012	-0.004	4.692

Polar
3z²-r²	9.384
x²-y²	-8.711
xy	-3.533
xz	-0.012
yz	-0.004

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

	x	y	z
x	9.524	2.930	0.000
y	2.930	5.360	0.000
z	0.000	0.000	3.509

<r²> (average value of r²) Å²

<r²>	297.995
(<r²>)^1/2	17.263

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/3-21G

	hartrees
Energy at 0K	-3097.201170
Energy at 298.15K
HF Energy	-3097.111442
Nuclear repulsion energy	298.160080

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/3-21G

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	3235	3235	0.86	36.76	0.75	0.86
2	A	3215	3215	0.18	87.26	0.75	0.86
3	A	3154	3154	7.47	158.95	0.05	0.10
4	A	3142	3142	3.43	81.98	0.31	0.48
5	A	1540	1540	11.48	18.34	0.74	0.85
6	A	1532	1532	5.94	13.20	0.73	0.84
7	A	1367	1367	19.21	5.39	0.64	0.78
8	A	1342	1342	48.84	1.55	0.74	0.85
9	A	1235	1235	1.54	26.89	0.75	0.86
10	A	1180	1180	1.22	10.63	0.75	0.86
11	A	1044	1044	3.12	4.26	0.73	0.84
12	A	935	935	9.40	13.11	0.54	0.70
13	A	871	871	24.34	2.85	0.62	0.77
14	A	615	615	25.03	18.20	0.58	0.73
15	A	570	570	10.07	17.93	0.17	0.28
16	A	380	380	8.37	4.56	0.75	0.86
17	A	244	244	1.50	1.92	0.42	0.60
18	A	94	94	0.84	2.71	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12848.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12848.1 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/3-21G

A	B	C
0.27480	0.04768	0.04245

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

Geometric Data calculated at B2PLYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	1.130	-0.406
C2	1.268	0.971	0.420
Br3	-1.376	-0.235	0.037
Cl4	2.217	-0.597	-0.084
H5	-0.447	2.096	-0.195
H6	0.217	1.036	-1.469
H7	1.965	1.785	0.233
H8	1.065	0.858	1.481

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5120	1.9969	2.8194	1.0898	1.0865	2.1575	2.1784
C2	1.5120		2.9310	1.9011	2.1407	2.1630	1.0884	1.0856
Br3	1.9969	2.9310		3.6128	2.5204	2.5344	3.9097	3.0397
Cl4	2.8194	1.9011	3.6128		3.7892	2.9300	2.4166	2.4278
H5	1.0898	2.1407	2.5204	3.7892		1.7855	2.4693	2.5738
H6	1.0865	2.1630	2.5344	2.9300	1.7855		2.5529	3.0748
H7	2.1575	1.0884	3.9097	2.4166	2.4693	2.5529		1.7959
H8	2.1784	1.0856	3.0397	2.4278	2.5738	3.0748	1.7959

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	110.878	C1	C2	H7	111.084
C1	C2	H8	112.967	C2	C1	Br3	112.564
C2	C1	Cl4	39.051	C2	C1	H6	111.652
Br3	C1	H5	105.693	Br3	C1	H6	106.817
Cl4	C2	H7	104.574	Cl4	C2	H8	105.478
H5	C1	H6	110.257	H7	C2	H8	111.395

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.593
2	C	-0.503
3	Br	0.073
4	Cl	-0.044
5	H	0.262
6	H	0.273
7	H	0.263
8	H	0.270

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

	x	y	z	Total
	-0.171	3.107	0.215	3.119
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.764	3.475	0.624
y	3.475	-40.979	-0.070
z	0.624	-0.070	-43.271

Traceless
	x	y	z
x	-6.639	3.475	0.624
y	3.475	5.038	-0.070
z	0.624	-0.070	1.600

Polar
3z²-r²	3.201
x²-y²	-7.785
xy	3.475
xz	0.624
yz	-0.070

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

	x	y	z
x	6.958	0.284	-0.573
y	0.284	6.417	0.060
z	-0.573	0.060	3.799

<r²> (average value of r²) Å²

<r²>	229.747
(<r²>)^1/2	15.157

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

using model chemistry: B2PLYP/3-21G

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

using model chemistry: B2PLYP/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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