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 B3LYP/CEP-121G

	hartrees
Energy at 0K	-41.984428
Energy at 298.15K
HF Energy	-41.984428
Nuclear repulsion energy	60.339145

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 B3LYP/CEP-121G

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'	3096	3017	15.60	16.82	0.05	0.10
2	A'	3091	3012	1.70	175.48	0.06	0.11
3	A'	1499	1461	2.07	13.88	0.74	0.85
4	A'	1496	1458	7.33	4.99	0.73	0.85
5	A'	1317	1284	1.71	34.96	0.55	0.71
6	A'	1242	1210	53.30	4.72	0.40	0.57
7	A'	1069	1042	1.06	26.90	0.66	0.80
8	A'	666	649	23.02	104.66	0.29	0.45
9	A'	588	573	88.28	11.93	0.30	0.46
10	A'	229	223	1.17	10.50	0.39	0.56
11	A'	181	176	11.39	0.30	0.68	0.81
12	A"	3197	3115	11.04	1.39	0.75	0.86
13	A"	3171	3090	0.29	102.47	0.75	0.86
14	A"	1290	1257	0.00	9.13	0.75	0.86
15	A"	1115	1087	4.15	0.14	0.75	0.86
16	A"	971	946	1.27	18.31	0.75	0.86
17	A"	781	761	5.83	0.18	0.75	0.86
18	A"	106	103	7.40	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12551.6 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 12231.5 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 B3LYP/CEP-121G

A	B	C
0.92335	0.03047	0.02983

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.665	0.000
C2	1.249	-0.210	0.000
Br3	-1.631	-0.559	0.000
Cl4	2.771	0.937	0.000
H5	-0.092	1.273	0.900
H6	-0.092	1.273	-0.900
H7	1.340	-0.820	0.899
H8	1.340	-0.820	-0.899

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5255	2.0396	2.7841	1.0898	1.0898	2.1929	2.1929
C2	1.5255		2.9015	1.9058	2.1931	2.1931	1.0900	1.0900
Br3	2.0396	2.9015		4.6494	2.5564	2.5564	3.1152	3.1152
Cl4	2.7841	1.9058	4.6494		3.0198	3.0198	2.4376	2.4376
H5	1.0898	2.1931	2.5564	3.0198		1.7996	2.5358	3.1092
H6	1.0898	2.1931	2.5564	3.0198	1.7996		3.1092	2.5358
H7	2.1929	1.0900	3.1152	2.4376	2.5358	3.1092		1.7987
H8	2.1929	1.0900	3.1152	2.4376	3.1092	2.5358	1.7987

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	107.949	C1	C2	H7	112.889
C1	C2	H8	112.889	C2	C1	Br3	108.079
C2	C1	Cl4	40.633	C2	C1	H6	112.918
Br3	C1	H5	105.497	Br3	C1	H6	105.497
Cl4	C2	H7	105.665	Cl4	C2	H8	105.665
H5	C1	H6	111.314	H7	C2	H8	111.195

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.495
2	C	-0.415
3	Br	0.054
4	Cl	-0.031
5	H	0.222
6	H	0.222
7	H	0.221
8	H	0.221

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

	x	y	z	Total
	-0.317	-0.175	0.000	0.362
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.614	-3.558	0.000
y	-3.558	-40.113	0.000
z	0.000	0.000	-39.794

Traceless
	x	y	z
x	-8.660	-3.558	0.000
y	-3.558	4.091	0.000
z	0.000	0.000	4.569

Polar
3z²-r²	9.138
x²-y²	-8.501
xy	-3.558
xz	0.000
yz	0.000

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

	x	y	z
x	11.241	3.142	0.000
y	3.142	6.376	0.000
z	0.000	0.000	4.106

<r²> (average value of r²) Å²

<r²>	127.079
(<r²>)^1/2	11.273

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-41.980083
Energy at 298.15K
HF Energy	-41.980083
Nuclear repulsion energy	61.273661

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 B3LYP/CEP-121G

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	3160	3079	9.08	31.67	0.75	0.85
2	A	3145	3064	2.06	108.56	0.75	0.86
3	A	3066	2988	25.50	250.93	0.01	0.03
4	A	3051	2973	6.93	78.76	0.47	0.64
5	A	1478	1440	2.52	8.15	0.74	0.85
6	A	1470	1433	12.26	18.79	0.74	0.85
7	A	1335	1301	28.29	7.52	0.70	0.82
8	A	1301	1268	61.86	3.84	0.51	0.68
9	A	1199	1169	2.68	29.89	0.74	0.85
10	A	1136	1107	3.26	11.99	0.74	0.85
11	A	1049	1022	2.03	4.60	0.70	0.82
12	A	930	906	10.53	16.76	0.48	0.65
13	A	871	848	26.95	3.07	0.72	0.84
14	A	616	600	29.52	19.77	0.45	0.62
15	A	534	520	16.50	24.43	0.21	0.35
16	A	365	355	11.39	4.84	0.75	0.86
17	A	233	227	1.65	2.73	0.52	0.68
18	A	89	86	0.81	3.48	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12512.6 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 12193.6 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 B3LYP/CEP-121G

A	B	C
0.28016	0.04550	0.04086

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.025	1.126	-0.408
C2	1.291	0.944	0.425
Br3	-1.410	-0.233	0.037
Cl4	2.272	-0.588	-0.086
H5	-0.433	2.095	-0.188
H6	0.209	1.021	-1.478
H7	1.972	1.785	0.258
H8	1.083	0.826	1.489

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5260	2.0261	2.8436	1.0943	1.0906	2.1603	2.1922
C2	1.5260		2.9718	1.8887	2.1624	2.1905	1.0950	1.0908
Br3	2.0261	2.9718		3.7006	2.5344	2.5464	3.9446	3.0733
Cl4	2.8436	1.8887	3.7006		3.8111	2.9632	2.4157	2.4278
H5	1.0943	2.1624	2.5344	3.8111		1.7970	2.4664	2.5925
H6	1.0906	2.1905	2.5464	2.9632	1.7970		2.5897	3.0991
H7	2.1603	1.0950	3.9446	2.4157	2.4664	2.5897		1.7962
H8	2.1922	1.0908	3.0733	2.4278	2.5925	3.0991	1.7962

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	112.327	C1	C2	H7	109.927
C1	C2	H8	112.741	C2	C1	Br3	112.815
C2	C1	Cl4	37.909	C2	C1	H6	112.615
Br3	C1	H5	104.641	Br3	C1	H6	105.617
Cl4	C2	H7	104.983	Cl4	C2	H8	106.021
H5	C1	H6	110.665	H7	C2	H8	110.514

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.493
2	C	-0.414
3	Br	0.061
4	Cl	-0.017
5	H	0.207
6	H	0.223
7	H	0.208
8	H	0.223

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

	x	y	z	Total
	0.208	3.273	0.170	3.284
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.205	3.411	0.633
y	3.411	-36.691	-0.128
z	0.633	-0.128	-39.330

Traceless
	x	y	z
x	-7.195	3.411	0.633
y	3.411	5.577	-0.128
z	0.633	-0.128	1.618

Polar
3z²-r²	3.236
x²-y²	-8.514
xy	3.411
xz	0.633
yz	-0.128

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

	x	y	z
x	8.356	0.583	-0.516
y	0.583	7.272	-0.012
z	-0.516	-0.012	4.568

<r²> (average value of r²) Å²

<r²>	113.922
(<r²>)^1/2	10.673

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

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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