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/6-31G

	hartrees
Energy at 0K	-3109.528640
Energy at 298.15K
HF Energy	-3109.439912
Nuclear repulsion energy	281.549719

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/6-31G

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'	3175	3175	6.78	8.48	0.07	0.12
2	A'	3167	3167	0.42	154.35	0.08	0.15
3	A'	1549	1549	3.61	14.46	0.75	0.86
4	A'	1544	1544	8.30	7.36	0.75	0.86
5	A'	1350	1350	2.69	34.84	0.50	0.67
6	A'	1272	1272	43.12	3.47	0.45	0.62
7	A'	1098	1098	1.35	25.62	0.66	0.80
8	A'	680	680	20.44	88.60	0.31	0.48
9	A'	602	602	74.00	5.72	0.34	0.51
10	A'	237	237	1.04	9.90	0.38	0.55
11	A'	190	190	9.57	0.33	0.55	0.71
12	A"	3263	3263	2.61	2.41	0.75	0.86
13	A"	3240	3240	0.18	98.66	0.75	0.86
14	A"	1335	1335	0.01	11.10	0.75	0.86
15	A"	1144	1144	1.68	0.22	0.75	0.86
16	A"	980	980	0.09	17.76	0.75	0.86
17	A"	792	792	5.44	0.20	0.75	0.86
18	A"	108	108	7.70	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12863.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12863.2 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/6-31G

A	B	C
0.93268	0.03101	0.03036

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.676	0.000
C2	1.217	-0.216	0.000
Br3	-1.623	-0.530	0.000
Cl4	2.769	0.876	0.000
H5	-0.082	1.284	0.897
H6	-0.082	1.284	-0.897
H7	1.290	-0.829	0.895
H8	1.290	-0.829	-0.895

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5092	2.0219	2.7764	1.0868	1.0868	2.1746	2.1746
C2	1.5092		2.8574	1.8974	2.1777	2.1777	1.0872	1.0872
Br3	2.0219	2.8574		4.6115	2.5440	2.5440	3.0616	3.0616
Cl4	2.7764	1.8974	4.6115		3.0162	3.0162	2.4281	2.4281
H5	1.0868	2.1777	2.5440	3.0162		1.7936	2.5191	3.0914
H6	1.0868	2.1777	2.5440	3.0162	1.7936		3.0914	2.5191
H7	2.1746	1.0872	3.0616	2.4281	2.5191	3.0914		1.7903
H8	2.1746	1.0872	3.0616	2.4281	3.0914	2.5191	1.7903

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	108.638	C1	C2	H7	112.759
C1	C2	H8	112.759	C2	C1	Br3	107.148
C2	C1	Cl4	40.360	C2	C1	H6	113.042
Br3	C1	H5	105.887	Br3	C1	H6	105.887
Cl4	C2	H7	105.656	Cl4	C2	H8	105.656
H5	C1	H6	111.216	H7	C2	H8	110.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.459
2	C	-0.380
3	Br	0.008
4	Cl	-0.057
5	H	0.225
6	H	0.225
7	H	0.219
8	H	0.219

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

	x	y	z	Total
	-0.467	-0.190	0.000	0.504
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.197	-3.519	-0.013
y	-3.519	-43.992	-0.005
z	-0.013	-0.005	-43.794

Traceless
	x	y	z
x	-9.304	-3.519	-0.013
y	-3.519	4.504	-0.005
z	-0.013	-0.005	4.801

Polar
3z²-r²	9.601
x²-y²	-9.205
xy	-3.519
xz	-0.013
yz	-0.005

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

	x	y	z
x	9.928	2.901	0.000
y	2.901	5.601	0.000
z	0.000	0.000	3.782

<r²> (average value of r²) Å²

<r²>	297.893
(<r²>)^1/2	17.260

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-3109.524807
Energy at 298.15K
HF Energy	-3109.435941
Nuclear repulsion energy	298.327634

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/6-31G

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	3232	3232	2.20	32.28	0.75	0.85
2	A	3218	3218	0.42	103.32	0.75	0.86
3	A	3147	3147	12.82	197.81	0.02	0.04
4	A	3138	3138	3.27	68.68	0.54	0.71
5	A	1531	1531	6.32	14.62	0.72	0.84
6	A	1522	1522	8.72	16.41	0.74	0.85
7	A	1369	1369	25.87	5.31	0.69	0.82
8	A	1337	1337	48.27	2.54	0.63	0.78
9	A	1231	1231	1.88	28.13	0.75	0.86
10	A	1167	1167	1.39	10.62	0.74	0.85
11	A	1076	1076	2.70	4.74	0.71	0.83
12	A	953	953	8.49	13.61	0.54	0.70
13	A	881	881	21.93	3.03	0.66	0.79
14	A	619	619	26.49	19.12	0.47	0.64
15	A	545	545	13.26	19.96	0.22	0.36
16	A	379	379	10.35	5.02	0.74	0.85
17	A	241	241	1.55	1.91	0.43	0.60
18	A	91	91	0.82	2.71	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12838.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12838.2 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/6-31G

A	B	C
0.27450	0.04785	0.04257

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	1.148	-0.400
C2	1.270	0.955	0.418
Br3	-1.374	-0.236	0.036
Cl4	2.211	-0.596	-0.086
H5	-0.449	2.104	-0.161
H6	0.195	1.064	-1.470
H7	1.969	1.775	0.250
H8	1.062	0.843	1.480

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5091	2.0100	2.8208	1.0904	1.0875	2.1514	2.1731
C2	1.5091		2.9248	1.8835	2.1474	2.1754	1.0907	1.0879
Br3	2.0100	2.9248		3.6052	2.5245	2.5339	3.9073	3.0305
Cl4	2.8208	1.8835	3.6052		3.7917	2.9561	2.4073	2.4177
H5	1.0904	2.1474	2.5245	3.7917		1.7914	2.4750	2.5631
H6	1.0875	2.1754	2.5339	2.9561	1.7914		2.5713	3.0829
H7	2.1514	1.0907	3.9073	2.4073	2.4750	2.5713		1.7902
H8	2.1731	1.0879	3.0305	2.4177	2.5631	3.0829	1.7902

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	112.025	C1	C2	H7	110.660
C1	C2	H8	112.587	C2	C1	Br3	111.638
C2	C1	Cl4	38.243	C2	C1	H6	112.804
Br3	C1	H5	105.127	Br3	C1	H6	105.899
Cl4	C2	H7	104.919	Cl4	C2	H8	105.771
H5	C1	H6	110.674	H7	C2	H8	110.516

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.468
2	C	-0.386
3	Br	0.024
4	Cl	-0.038
5	H	0.214
6	H	0.226
7	H	0.209
8	H	0.218

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

	x	y	z	Total
	0.130	3.273	0.186	3.281
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.081	3.305	0.686
y	3.305	-40.869	-0.103
z	0.686	-0.103	-43.340

Traceless
	x	y	z
x	-6.976	3.305	0.686
y	3.305	5.341	-0.103
z	0.686	-0.103	1.635

Polar
3z²-r²	3.270
x²-y²	-8.212
xy	3.305
xz	0.686
yz	-0.103

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

	x	y	z
x	7.287	0.395	-0.569
y	0.395	6.721	0.039
z	-0.569	0.039	4.076

<r²> (average value of r²) Å²

<r²>	229.281
(<r²>)^1/2	15.142

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

using model chemistry: B2PLYP/6-31G

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/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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