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	-3097.600586
Energy at 298.15K
HF Energy	-3097.452357
Nuclear repulsion energy	286.579344

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'	3159	3159	6.86	0.15	0.62	0.77
2	A'	3150	3150	0.00	132.27	0.09	0.16
3	A'	1563	1563	10.45	3.49	0.75	0.86
4	A'	1557	1557	1.55	20.01	0.75	0.86
5	A'	1362	1362	1.78	12.77	0.51	0.68
6	A'	1283	1283	34.19	1.70	0.43	0.60
7	A'	1034	1034	1.04	8.32	0.75	0.86
8	A'	720	720	11.07	62.37	0.30	0.47
9	A'	657	657	71.02	0.66	0.36	0.53
10	A'	253	253	1.31	5.87	0.34	0.51
11	A'	197	197	6.97	0.22	0.36	0.53
12	A"	3234	3234	1.15	0.62	0.75	0.86
13	A"	3210	3210	0.04	89.47	0.75	0.86
14	A"	1351	1351	0.05	12.42	0.75	0.86
15	A"	1178	1178	2.13	0.15	0.75	0.86
16	A"	999	999	0.09	10.26	0.75	0.86
17	A"	798	798	5.82	0.03	0.75	0.86
18	A"	113	113	5.91	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12909.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12909.1 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
0.93915	0.03226	0.03157

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	0.665	0.000
C2	1.222	-0.248	0.000
Br3	-1.606	-0.475	0.000
Cl4	2.732	0.782	0.000
H5	-0.041	1.280	0.895
H6	-0.041	1.280	-0.895
H7	1.253	-0.868	0.893
H8	1.253	-0.868	-0.893

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5251	1.9689	2.7344	1.0873	1.0873	2.1716	2.1716
C2	1.5251		2.8365	1.8283	2.1755	2.1755	1.0871	1.0871
Br3	1.9689	2.8365		4.5160	2.5161	2.5161	3.0208	3.0208
Cl4	2.7344	1.8283	4.5160		2.9559	2.9559	2.3888	2.3888
H5	1.0873	2.1755	2.5161	2.9559		1.7901	2.5080	3.0800
H6	1.0873	2.1755	2.5161	2.9559	1.7901		3.0800	2.5080
H7	2.1716	1.0871	3.0208	2.3888	2.5080	3.0800		1.7855
H8	2.1716	1.0871	3.0208	2.3888	3.0800	2.5080	1.7855

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	108.919	C1	C2	H7	111.366
C1	C2	H8	111.366	C2	C1	Br3	107.874
C2	C1	Cl4	39.235	C2	C1	H6	111.668
Br3	C1	H5	107.283	Br3	C1	H6	107.283
Cl4	C2	H7	107.296	Cl4	C2	H8	107.296
H5	C1	H6	110.819	H7	C2	H8	110.413

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.423
2	C	-0.466
3	Br	-0.072
4	Cl	-0.070
5	H	0.256
6	H	0.256
7	H	0.260
8	H	0.260

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

	x	y	z	Total
	-0.432	-0.159	0.000	0.460
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.745	-2.221	-0.008
y	-2.221	-43.104	-0.003
z	-0.008	-0.003	-43.468

Traceless
	x	y	z
x	-7.459	-2.221	-0.008
y	-2.221	4.003	-0.003
z	-0.008	-0.003	3.456

Polar
3z²-r²	6.912
x²-y²	-7.641
xy	-2.221
xz	-0.008
yz	-0.003

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

	x	y	z
x	9.465	2.023	-0.000
y	2.023	5.773	0.000
z	-0.000	0.000	4.603

<r²> (average value of r²) Å²

<r²>	287.096
(<r²>)^1/2	16.944

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/3-21G*

	hartrees
Energy at 0K	-3097.597519
Energy at 298.15K
HF Energy	-3097.449112
Nuclear repulsion energy	304.360009

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	3207	3207	1.60	25.78	0.75	0.86
2	A	3192	3192	0.30	91.06	0.75	0.86
3	A	3134	3134	11.61	155.53	0.03	0.05
4	A	3125	3125	3.35	62.15	0.49	0.66
5	A	1548	1548	13.58	19.53	0.74	0.85
6	A	1540	1540	2.45	9.99	0.72	0.84
7	A	1382	1382	20.43	4.03	0.75	0.86
8	A	1356	1356	34.01	2.46	0.69	0.82
9	A	1248	1248	3.26	19.67	0.75	0.85
10	A	1200	1200	1.52	7.58	0.74	0.85
11	A	1028	1028	1.11	4.04	0.70	0.82
12	A	955	955	11.08	6.36	0.53	0.69
13	A	893	893	20.46	1.39	0.71	0.83
14	A	656	656	20.72	11.94	0.49	0.66
15	A	597	597	9.55	15.73	0.17	0.29
16	A	396	396	7.52	3.03	0.75	0.85
17	A	245	245	1.26	1.00	0.35	0.52
18	A	99	99	0.58	1.36	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12900.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12900.1 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
0.28199	0.05031	0.04465

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	0.001	1.136	-0.391
C2	1.282	0.927	0.410
Br3	-1.341	-0.231	0.037
Cl4	2.144	-0.592	-0.089
H5	-0.444	2.098	-0.133
H6	0.187	1.077	-1.461
H7	1.971	1.752	0.227
H8	1.069	0.844	1.474

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5250	1.9621	2.7695	1.0904	1.0879	2.1550	2.1687
C2	1.5250		2.8904	1.8164	2.1549	2.1729	1.0907	1.0878
Br3	1.9621	2.8904		3.5050	2.5010	2.5075	3.8645	3.0043
Cl4	2.7695	1.8164	3.5050		3.7327	2.9153	2.3714	2.3784
H5	1.0904	2.1549	2.5010	3.7327		1.7893	2.4663	2.5387
H6	1.0879	2.1729	2.5075	2.9153	1.7893		2.5472	3.0733
H7	2.1550	1.0907	3.8645	2.3714	2.4663	2.5472		1.7866
H8	2.1687	1.0878	3.0043	2.3784	2.5387	3.0733	1.7866

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	111.662	C1	C2	H7	109.836
C1	C2	H8	111.104	C2	C1	Br3	111.354
C2	C1	Cl4	37.557	C2	C1	H6	111.433
Br3	C1	H5	106.518	Br3	C1	H6	107.087
Cl4	C2	H7	106.639	Cl4	C2	H8	107.288
H5	C1	H6	110.463	H7	C2	H8	110.191

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.428
2	C	-0.468
3	Br	-0.061
4	Cl	-0.054
5	H	0.246
6	H	0.256
7	H	0.249
8	H	0.260

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

	x	y	z	Total
	0.140	2.789	0.155	2.797
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.493	3.052	0.443
y	3.052	-40.313	-0.119
z	0.443	-0.119	-43.041

Traceless
	x	y	z
x	-5.816	3.052	0.443
y	3.052	4.954	-0.119
z	0.443	-0.119	0.862

Polar
3z²-r²	1.724
x²-y²	-7.180
xy	3.052
xz	0.443
yz	-0.119

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

	x	y	z
x	7.366	0.208	-0.358
y	0.208	6.772	0.079
z	-0.358	0.079	4.787

<r²> (average value of r²) Å²

<r²>	219.912
(<r²>)^1/2	14.829

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)