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-pVTZ

	hartrees
Energy at 0K	-3114.376835
Energy at 298.15K
HF Energy	-3114.376835
Nuclear repulsion energy	286.372198

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-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	3018	7.49	36.21	0.03	0.05
2	A'	3050	3003	2.81	143.06	0.03	0.05
3	A'	1462	1440	2.36	3.72	0.75	0.85
4	A'	1457	1435	3.41	2.38	0.75	0.86
5	A'	1277	1257	1.98	24.53	0.32	0.48
6	A'	1196	1177	38.61	4.94	0.24	0.38
7	A'	1041	1025	0.85	5.75	0.74	0.85
8	A'	683	673	28.48	77.11	0.25	0.40
9	A'	594	585	72.34	17.79	0.22	0.36
10	A'	237	234	0.92	6.19	0.21	0.35
11	A'	189	186	7.41	0.44	0.18	0.30
12	A"	3137	3089	1.33	8.14	0.75	0.86
13	A"	3108	3060	0.54	72.36	0.75	0.86
14	A"	1265	1245	0.02	2.12	0.75	0.86
15	A"	1097	1080	1.56	0.03	0.75	0.86
16	A"	951	937	0.12	0.91	0.75	0.86
17	A"	756	744	2.81	0.00	0.75	0.86
18	A"	108	107	5.32	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12335.6 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 12146.9 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/aug-cc-pVTZ

A	B	C
0.95113	0.03220	0.03152

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

Geometric Data calculated at B97D3/aug-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	-0.525	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		1.5095	1.9823	2.7100	1.0884	1.0884	2.1678	2.1678
C2	1.5095		2.8511	1.8195	2.1714	2.1714	1.0895	1.0895
Br3	1.9823	2.8511		4.5176	2.5134	2.5134	3.0487	3.0487
Cl4	2.7100	1.8195	4.5176		2.9450	2.9450	2.3775	2.3775
H5	1.0884	2.1714	2.5134	2.9450		1.7892	2.5126	3.0834
H6	1.0884	2.1714	2.5134	2.9450	1.7892		3.0834	2.5126
H7	2.1678	1.0895	3.0487	2.3775	2.5126	3.0834		1.7850
H8	2.1678	1.0895	3.0487	2.3775	3.0834	2.5126	1.7850

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	108.631	C1	C2	H7	112.030
C1	C2	H8	112.030	C2	C1	Br3	108.719
C2	C1	Cl4	39.511	C2	C1	H6	112.390
Br3	C1	H5	106.190	Br3	C1	H6	106.190
Cl4	C2	H7	106.935	Cl4	C2	H8	106.935
H5	C1	H6	110.559	H7	C2	H8	110.007

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.293
2	C	0.001
3	Br	-0.099
4	Cl	-0.311
5	H	0.180
6	H	0.180
7	H	0.171
8	H	0.171

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

	x	y	z	Total
	-0.048	-0.014	0.000	0.050
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.200	-2.424	0.000
y	-2.424	-43.614	0.000
z	0.000	0.000	-43.615

Traceless
	x	y	z
x	-6.585	-2.424	0.000
y	-2.424	3.293	0.000
z	0.000	0.000	3.292

Polar
3z²-r²	6.584
x²-y²	-6.586
xy	-2.424
xz	0.000
yz	0.000

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

	x	y	z
x	13.255	1.885	0.000
y	1.885	9.040	0.000
z	0.000	0.000	7.852

<r²> (average value of r²) Å²

<r²>	287.488
(<r²>)^1/2	16.955

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-3114.373978
Energy at 298.15K
HF Energy	-3114.373978
Nuclear repulsion energy	301.786288

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-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	3063	2.01	38.81	0.75	0.85
2	A	3085	3038	1.55	75.76	0.74	0.85
3	A	3039	2992	13.35	190.90	0.03	0.06
4	A	3017	2971	10.74	135.47	0.16	0.28
5	A	1438	1416	3.85	4.99	0.74	0.85
6	A	1432	1410	7.59	6.71	0.74	0.85
7	A	1298	1278	18.50	2.41	0.32	0.48
8	A	1257	1238	51.34	4.93	0.29	0.45
9	A	1177	1159	2.44	5.81	0.73	0.85
10	A	1117	1100	0.75	1.27	0.66	0.80
11	A	1014	998	2.29	0.92	0.67	0.80
12	A	906	893	8.67	4.67	0.20	0.33
13	A	848	835	19.84	0.99	0.74	0.85
14	A	634	624	25.27	9.51	0.26	0.41
15	A	538	530	12.59	18.95	0.11	0.20
16	A	376	370	8.81	1.97	0.66	0.79
17	A	238	234	1.47	1.71	0.18	0.31
18	A	95	94	0.51	0.96	0.62	0.76

Unscaled Zero Point Vibrational Energy (zpe) 12310.4 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 12122.0 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-pVTZ

A	B	C
0.29405	0.04807	0.04312

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.021	1.105	-0.387
C2	1.288	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		1.5088	1.9738	2.7690	1.0917	1.0891	2.1340	2.1669
C2	1.5088		2.9151	1.8074	2.1413	2.1690	1.0938	1.0902
Br3	1.9738	2.9151		3.5926	2.4965	2.5036	3.8792	3.0364
Cl4	2.7690	1.8074	3.5926		3.7267	2.9167	2.3594	2.3668
H5	1.0917	2.1413	2.4965	3.7267		1.7880	2.4296	2.5461
H6	1.0891	2.1690	2.5036	2.9167	1.7880		2.5493	3.0774
H7	2.1340	1.0938	3.8792	2.3594	2.4296	2.5493		1.7837
H8	2.1669	1.0902	3.0364	2.3668	2.5461	3.0774	1.7837

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	112.923	C1	C2	H7	109.119
C1	C2	H8	111.968	C2	C1	Br3	112.984
C2	C1	Cl4	36.954	C2	C1	H6	112.205
Br3	C1	H5	105.403	Br3	C1	H6	106.017
Cl4	C2	H7	106.204	Cl4	C2	H8	106.915
H5	C1	H6	110.144	H7	C2	H8	109.511

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.310
2	C	-0.006
3	Br	-0.074
4	Cl	-0.271
5	H	0.147
6	H	0.185
7	H	0.135
8	H	0.193

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

	x	y	z	Total
	0.385	2.642	0.102	2.672
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.995	2.709	0.477
y	2.709	-40.611	-0.095
z	0.477	-0.095	-43.273

Traceless
	x	y	z
x	-6.053	2.709	0.477
y	2.709	5.023	-0.095
z	0.477	-0.095	1.030

Polar
3z²-r²	2.060
x²-y²	-7.384
xy	2.709
xz	0.477
yz	-0.095

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

	x	y	z
x	11.281	0.153	-0.125
y	0.153	9.497	0.037
z	-0.125	0.037	8.054

<r²> (average value of r²) Å²

<r²>	226.156
(<r²>)^1/2	15.038

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

using model chemistry: B97D3/aug-cc-pVTZ

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-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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