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/aug-cc-pVDZ

	hartrees
Energy at 0K	-3114.266671
Energy at 298.15K
HF Energy	-3114.266671
Nuclear repulsion energy	285.235647

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/aug-cc-pVDZ

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'	3066	3066	8.56	32.30	0.03	0.05
2	A'	3053	3053	2.70	147.02	0.03	0.05
3	A'	1437	1437	0.55	5.21	0.75	0.86
4	A'	1429	1429	4.94	0.48	0.75	0.85
5	A'	1259	1259	1.36	25.09	0.34	0.51
6	A'	1175	1175	40.24	3.62	0.26	0.41
7	A'	1049	1049	0.88	6.52	0.74	0.85
8	A'	679	679	30.52	80.02	0.26	0.41
9	A'	591	591	75.64	18.54	0.23	0.37
10	A'	238	238	0.90	6.48	0.22	0.37
11	A'	190	190	7.56	0.43	0.21	0.34
12	A"	3149	3149	1.88	7.21	0.75	0.86
13	A"	3122	3122	0.55	75.20	0.75	0.86
14	A"	1249	1249	0.01	2.09	0.75	0.86
15	A"	1083	1083	1.57	0.04	0.75	0.86
16	A"	943	943	0.14	1.06	0.75	0.86
17	A"	751	751	2.60	0.00	0.75	0.86
18	A"	108	108	5.45	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12284.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12284.5 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 B97D3/aug-cc-pVDZ

A	B	C
0.93913	0.03198	0.03131

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.657	0.000
C2	1.241	-0.212	0.000
Br3	-1.599	-0.528	0.000
Cl4	2.710	0.878	0.000
H5	-0.076	1.275	0.903
H6	-0.076	1.275	-0.903
H7	1.308	-0.834	0.901
H8	1.308	-0.834	-0.901

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5149	1.9907	2.7190	1.0964	1.0964	2.1789	2.1789
C2	1.5149		2.8577	1.8295	2.1816	2.1816	1.0972	1.0972
Br3	1.9907	2.8577		4.5331	2.5268	2.5268	3.0591	3.0591
Cl4	2.7190	1.8295	4.5331		2.9556	2.9556	2.3898	2.3898
H5	1.0964	2.1816	2.5268	2.9556		1.8055	2.5227	3.1012
H6	1.0964	2.1816	2.5268	2.9556	1.8055		3.1012	2.5227
H7	2.1789	1.0972	3.0591	2.3898	2.5227	3.1012		1.8020
H8	2.1789	1.0972	3.0591	2.3898	3.1012	2.5227	1.8020

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	108.417	C1	C2	H7	112.061
C1	C2	H8	112.061	C2	C1	Br3	108.451
C2	C1	Cl4	39.671	C2	C1	H6	112.336
Br3	C1	H5	106.225	Br3	C1	H6	106.225
Cl4	C2	H7	106.799	Cl4	C2	H8	106.799
H5	C1	H6	110.858	H7	C2	H8	110.402

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.245
2	C	0.307
3	Br	0.166
4	Cl	-0.085
5	H	-0.173
6	H	-0.173
7	H	-0.143
8	H	-0.143

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

	x	y	z	Total
	-0.049	-0.014	0.000	0.051
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.428	-2.484	0.000
y	-2.484	-43.690	0.000
z	0.000	0.000	-43.727

Traceless
	x	y	z
x	-6.719	-2.484	0.000
y	-2.484	3.387	0.000
z	0.000	0.000	3.332

Polar
3z²-r²	6.663
x²-y²	-6.738
xy	-2.484
xz	0.000
yz	0.000

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

	x	y	z
x	13.214	1.993	0.000
y	1.993	8.863	0.000
z	0.000	0.000	7.612

<r²> (average value of r²) Å²

<r²>	289.381
(<r²>)^1/2	17.011

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-3114.263677
Energy at 298.15K
HF Energy	-3114.263677
Nuclear repulsion energy	300.871027

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/aug-cc-pVDZ

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	3120	3120	2.40	41.40	0.75	0.86
2	A	3096	3096	1.78	78.16	0.75	0.86
3	A	3039	3039	14.53	188.78	0.03	0.07
4	A	3018	3018	12.21	139.67	0.15	0.27
5	A	1413	1413	2.14	3.70	0.74	0.85
6	A	1403	1403	9.37	8.14	0.74	0.85
7	A	1280	1280	18.38	2.49	0.35	0.52
8	A	1238	1238	53.52	4.37	0.36	0.53
9	A	1168	1168	2.65	6.12	0.72	0.84
10	A	1102	1102	0.91	1.31	0.69	0.81
11	A	1018	1018	2.49	1.17	0.64	0.78
12	A	901	901	8.18	4.66	0.20	0.34
13	A	840	840	19.93	1.03	0.75	0.86
14	A	633	633	26.06	10.14	0.26	0.41
15	A	536	536	13.61	18.81	0.12	0.22
16	A	378	378	9.30	2.18	0.67	0.80
17	A	239	239	1.46	1.64	0.20	0.34
18	A	94	94	0.52	1.06	0.64	0.78

Unscaled Zero Point Vibrational Energy (zpe) 12257.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12257.7 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/aug-cc-pVDZ

A	B	C
0.29058	0.04793	0.04296

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.022	1.112	-0.390
C2	1.291	0.908	0.410
Br3	-1.375	-0.227	0.036
Cl4	2.202	-0.581	-0.087
H5	-0.420	2.087	-0.141
H6	0.197	1.037	-1.470
H7	1.968	1.758	0.229
H8	1.088	0.817	1.485

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5138	1.9810	2.7771	1.0998	1.0970	2.1424	2.1775
C2	1.5138		2.9216	1.8154	2.1493	2.1789	1.1016	1.0981
Br3	1.9810	2.9216		3.5971	2.5099	2.5178	3.8930	3.0431
Cl4	2.7771	1.8154	3.5971		3.7416	2.9247	2.3717	2.3803
H5	1.0998	2.1493	2.5099	3.7416		1.8034	2.4389	2.5558
H6	1.0970	2.1789	2.5178	2.9247	1.8034		2.5580	3.0950
H7	2.1424	1.1016	3.8930	2.3717	2.4389	2.5580		1.7994
H8	2.1775	1.0981	3.0431	2.3803	2.5558	3.0950	1.7994

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	112.745	C1	C2	H7	108.978
C1	C2	H8	111.982	C2	C1	Br3	112.755
C2	C1	Cl4	37.075	C2	C1	H6	112.157
Br3	C1	H5	105.519	Br3	C1	H6	106.187
Cl4	C2	H7	106.196	Cl4	C2	H8	106.982
H5	C1	H6	110.356	H7	C2	H8	109.772

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.185
2	C	0.239
3	Br	0.188
4	Cl	-0.062
5	H	-0.166
6	H	-0.162
7	H	-0.114
8	H	-0.108

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

	x	y	z	Total
	0.398	2.703	0.105	2.734
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.175	2.762	0.490
y	2.762	-40.619	-0.102
z	0.490	-0.102	-43.340

Traceless
	x	y	z
x	-6.196	2.762	0.490
y	2.762	5.138	-0.102
z	0.490	-0.102	1.058

Polar
3z²-r²	2.115
x²-y²	-7.556
xy	2.762
xz	0.490
yz	-0.102

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

	x	y	z
x	11.155	0.184	-0.151
y	0.184	9.389	0.036
z	-0.151	0.036	7.831

<r²> (average value of r²) Å²

<r²>	227.055
(<r²>)^1/2	15.068

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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