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 B97D3/daug-cc-pVTZ

	hartrees
Energy at 0K	-3114.377235
Energy at 298.15K
HF Energy	-3114.377235
Nuclear repulsion energy	286.358328

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 B97D3/daug-cc-pVTZ

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'	3064	3064	7.45	37.00	0.03	0.05
2	A'	3050	3050	2.83	143.66	0.03	0.05
3	A'	1462	1462	2.52	3.58	0.75	0.85
4	A'	1457	1457	3.22	2.63	0.75	0.86
5	A'	1276	1276	1.96	24.86	0.31	0.47
6	A'	1196	1196	38.47	4.95	0.23	0.38
7	A'	1041	1041	0.85	5.75	0.74	0.85
8	A'	683	683	28.45	77.05	0.25	0.40
9	A'	594	594	72.44	17.75	0.22	0.36
10	A'	237	237	0.93	6.25	0.20	0.34
11	A'	189	189	7.42	0.45	0.18	0.30
12	A"	3137	3137	1.37	8.08	0.75	0.86
13	A"	3108	3108	0.53	72.53	0.75	0.86
14	A"	1265	1265	0.02	2.12	0.75	0.86
15	A"	1096	1096	1.55	0.03	0.75	0.86
16	A"	951	951	0.13	0.87	0.75	0.86
17	A"	756	756	2.78	0.00	0.75	0.86
18	A"	108	108	5.33	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12334.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12334.9 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 B97D3/daug-cc-pVTZ

A	B	C
0.95104	0.03220	0.03152

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

Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.653	0.000
C2	1.239	-0.210	0.000
Br3	-1.594	-0.526	0.000
Cl4	2.701	0.874	0.000
H5	-0.077	1.268	0.895
H6	-0.077	1.268	-0.895
H7	1.305	-0.831	0.892
H8	1.305	-0.831	-0.892

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5096	1.9825	2.7100	1.0884	1.0884	2.1679	2.1679
C2	1.5096		2.8513	1.8196	2.1714	2.1714	1.0894	1.0894
Br3	1.9825	2.8513		4.5178	2.5136	2.5136	3.0490	3.0490
Cl4	2.7100	1.8196	4.5178		2.9449	2.9449	2.3775	2.3775
H5	1.0884	2.1714	2.5136	2.9449		1.7892	2.5127	3.0834
H6	1.0884	2.1714	2.5136	2.9449	1.7892		3.0834	2.5127
H7	2.1679	1.0894	3.0490	2.3775	2.5127	3.0834		1.7849
H8	2.1679	1.0894	3.0490	2.3775	3.0834	2.5127	1.7849

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	108.623	C1	C2	H7	112.036
C1	C2	H8	112.036	C2	C1	Br3	108.717
C2	C1	Cl4	39.515	C2	C1	H6	112.386
Br3	C1	H5	106.193	Br3	C1	H6	106.193
Cl4	C2	H7	106.931	Cl4	C2	H8	106.931
H5	C1	H6	110.562	H7	C2	H8	110.011

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.120
2	C	0.580
3	Br	-0.778
4	Cl	-0.914
5	H	0.158
6	H	0.158
7	H	0.338
8	H	0.338

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

	x	y	z	Total
	-0.046	-0.014	0.000	0.049
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	13.284	1.875	0.000
y	1.875	9.091	0.000
z	0.000	0.000	7.906

<r²> (average value of r²) Å²

<r²>	287.509
(<r²>)^1/2	16.956

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/daug-cc-pVTZ

	hartrees
Energy at 0K	-3114.374388
Energy at 298.15K
HF Energy	-3114.374388
Nuclear repulsion energy	301.762138

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 B97D3/daug-cc-pVTZ

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	3111	3111	2.05	38.82	0.75	0.85
2	A	3085	3085	1.55	75.69	0.74	0.85
3	A	3039	3039	13.37	192.77	0.03	0.06
4	A	3017	3017	10.68	135.30	0.16	0.28
5	A	1439	1439	3.95	5.03	0.74	0.85
6	A	1432	1432	7.45	6.66	0.74	0.85
7	A	1298	1298	18.32	2.48	0.29	0.45
8	A	1257	1257	51.34	4.95	0.28	0.44
9	A	1177	1177	2.41	5.75	0.74	0.85
10	A	1117	1117	0.75	1.26	0.66	0.79
11	A	1014	1014	2.29	0.90	0.68	0.81
12	A	906	906	8.67	4.64	0.20	0.33
13	A	848	848	19.86	1.01	0.74	0.85
14	A	634	634	25.24	9.60	0.25	0.40
15	A	538	538	12.63	19.07	0.11	0.20
16	A	376	376	8.85	1.95	0.66	0.79
17	A	238	238	1.48	1.74	0.18	0.30
18	A	95	95	0.51	0.95	0.62	0.76

Unscaled Zero Point Vibrational Energy (zpe) 12309.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12309.6 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 B97D3/daug-cc-pVTZ

A	B	C
0.29406	0.04805	0.04311

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

Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.022	1.105	-0.387
C2	1.289	0.903	0.407
Br3	-1.374	-0.225	0.036
Cl4	2.200	-0.578	-0.086
H5	-0.418	2.074	-0.143
H6	0.192	1.031	-1.460
H7	1.960	1.748	0.230
H8	1.090	0.813	1.475

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5089	1.9740	2.7692	1.0917	1.0890	2.1339	2.1670
C2	1.5089		2.9154	1.8074	2.1413	2.1690	1.0938	1.0902
Br3	1.9740	2.9154		3.5931	2.4966	2.5038	3.8793	3.0367
Cl4	2.7692	1.8074	3.5931		3.7268	2.9168	2.3593	2.3669
H5	1.0917	2.1413	2.4966	3.7268		1.7880	2.4295	2.5460
H6	1.0890	2.1690	2.5038	2.9168	1.7880		2.5491	3.0774
H7	2.1339	1.0938	3.8793	2.3593	2.4295	2.5491		1.7836
H8	2.1670	1.0902	3.0367	2.3669	2.5460	3.0774	1.7836

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	112.926	C1	C2	H7	109.106
C1	C2	H8	111.970	C2	C1	Br3	112.987
C2	C1	Cl4	36.952	C2	C1	H6	112.201
Br3	C1	H5	105.400	Br3	C1	H6	106.022
Cl4	C2	H7	106.203	Cl4	C2	H8	106.921
H5	C1	H6	110.146	H7	C2	H8	109.514

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.155
2	C	0.712
3	Br	-0.775
4	Cl	-0.917
5	H	0.250
6	H	0.097
7	H	0.170
8	H	0.307

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

	x	y	z	Total
	0.386	2.642	0.103	2.672
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	11.317	0.158	-0.123
y	0.158	9.540	0.035
z	-0.123	0.035	8.111

<r²> (average value of r²) Å²

<r²>	226.194
(<r²>)^1/2	15.040

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

using model chemistry: B97D3/daug-cc-pVTZ

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: B97D3/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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