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 BLYP/TZVP

	hartrees
Energy at 0K	-3112.989461
Energy at 298.15K
HF Energy	-3112.989461
Nuclear repulsion energy	282.581216

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 BLYP/TZVP

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'	3048	3040	7.69	29.84	0.05	0.09
2	A'	3035	3027	2.23	158.86	0.05	0.10
3	A'	1459	1455	2.09	8.01	0.75	0.86
4	A'	1454	1450	3.38	4.11	0.74	0.85
5	A'	1274	1271	2.67	24.53	0.57	0.72
6	A'	1196	1193	48.32	4.07	0.45	0.62
7	A'	1024	1021	0.85	14.38	0.70	0.82
8	A'	658	656	27.28	89.20	0.32	0.48
9	A'	571	570	75.98	16.02	0.28	0.44
10	A'	229	228	1.09	7.23	0.38	0.55
11	A'	183	183	8.43	0.42	0.41	0.59
12	A"	3119	3111	1.81	7.66	0.75	0.86
13	A"	3092	3084	0.65	94.65	0.75	0.86
14	A"	1257	1254	0.02	5.76	0.75	0.86
15	A"	1085	1082	2.72	0.15	0.75	0.86
16	A"	938	936	0.29	5.62	0.75	0.86
17	A"	758	756	3.10	0.04	0.75	0.86
18	A"	107	107	5.53	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12242.5 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12211.9 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 BLYP/TZVP

A	B	C
0.94224	0.03126	0.03061

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

Geometric Data calculated at BLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.656	0.000
C2	1.252	-0.197	0.000
Br3	-1.612	-0.553	0.000
Cl4	2.730	0.923	0.000
H5	-0.092	1.269	0.898
H6	-0.092	1.269	-0.898
H7	1.335	-0.815	0.896
H8	1.335	-0.815	-0.896

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5151	2.0148	2.7434	1.0911	1.0911	2.1795	2.1795
C2	1.5151		2.8861	1.8545	2.1819	2.1819	1.0920	1.0920
Br3	2.0148	2.8861		4.5862	2.5371	2.5371	3.0914	3.0914
Cl4	2.7434	1.8545	4.5862		2.9814	2.9814	2.4025	2.4025
H5	1.0911	2.1819	2.5371	2.9814		1.7960	2.5257	3.0981
H6	1.0911	2.1819	2.5371	2.9814	1.7960		3.0981	2.5257
H7	2.1795	1.0920	3.0914	2.4025	2.5257	3.0981		1.7924
H8	2.1795	1.0920	3.0914	2.4025	3.0981	2.5257	1.7924

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	108.587	C1	C2	H7	112.425
C1	C2	H8	112.425	C2	C1	Br3	108.872
C2	C1	Cl4	39.848	C2	C1	H6	112.681
Br3	C1	H5	105.659	Br3	C1	H6	105.659
Cl4	C2	H7	106.351	Cl4	C2	H8	106.351
H5	C1	H6	110.778	H7	C2	H8	110.318

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.196
2	C	-0.216
3	Br	-0.129
4	Cl	-0.124
5	H	0.163
6	H	0.163
7	H	0.170
8	H	0.170

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

	x	y	z	Total
	-0.079	-0.045	0.000	0.090
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.871	-2.526	0.000
y	-2.526	-44.105	0.000
z	0.000	0.000	-44.101

Traceless
	x	y	z
x	-6.768	-2.526	0.000
y	-2.526	3.381	0.000
z	0.000	0.000	3.388

Polar
3z²-r²	6.775
x²-y²	-6.766
xy	-2.526
xz	0.000
yz	0.000

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

	x	y	z
x	11.923	2.522	0.000
y	2.522	7.317	0.000
z	0.000	0.000	5.699

<r²> (average value of r²) Å²

<r²>	295.381
(<r²>)^1/2	17.187

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-3112.985755
Energy at 298.15K
HF Energy	-3112.985755
Nuclear repulsion energy	297.403471

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 BLYP/TZVP

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	3089	3081	2.36	39.50	0.74	0.85
2	A	3066	3058	1.63	93.58	0.73	0.84
3	A	3018	3010	12.01	198.79	0.04	0.07
4	A	2996	2989	9.13	148.17	0.20	0.34
5	A	1434	1430	2.91	6.99	0.75	0.86
6	A	1427	1424	8.62	12.34	0.74	0.85
7	A	1295	1292	25.53	5.21	0.74	0.85
8	A	1254	1251	61.14	3.15	0.56	0.71
9	A	1165	1162	3.71	15.09	0.75	0.86
10	A	1105	1102	1.79	5.12	0.74	0.85
11	A	1000	997	2.03	2.81	0.63	0.77
12	A	895	892	8.88	7.11	0.35	0.52
13	A	838	836	21.90	1.59	0.75	0.86
14	A	615	613	26.61	11.65	0.47	0.64
15	A	520	518	13.56	16.28	0.23	0.37
16	A	366	365	9.87	3.34	0.73	0.84
17	A	233	233	1.43	2.04	0.43	0.60
18	A	91	91	0.55	2.09	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12202.0 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12171.5 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 BLYP/TZVP

A	B	C
0.28974	0.04629	0.04161

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

Geometric Data calculated at BLYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.028	1.111	-0.391
C2	1.300	0.915	0.409
Br3	-1.400	-0.228	0.035
Cl4	2.246	-0.582	-0.085
H5	-0.416	2.083	-0.148
H6	0.196	1.034	-1.467
H7	1.971	1.764	0.230
H8	1.105	0.823	1.481

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5148	2.0036	2.8070	1.0950	1.0919	2.1412	2.1779
C2	1.5148		2.9553	1.8385	2.1484	2.1798	1.0969	1.0929
Br3	2.0036	2.9553		3.6652	2.5180	2.5286	3.9201	3.0768
Cl4	2.8070	1.8385	3.6652		3.7666	2.9534	2.3825	2.3930
H5	1.0950	2.1484	2.5180	3.7666		1.7926	2.4371	2.5593
H6	1.0919	2.1798	2.5286	2.9534	1.7926		2.5617	3.0915
H7	2.1412	1.0969	3.9201	2.3825	2.4371	2.5617		1.7889
H8	2.1779	1.0929	3.0768	2.3930	2.5593	3.0915	1.7889

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	113.315	C1	C2	H7	109.084
C1	C2	H8	112.260	C2	C1	Br3	113.542
C2	C1	Cl4	36.976	C2	C1	H6	112.468
Br3	C1	H5	104.881	Br3	C1	H6	105.742
Cl4	C2	H7	105.723	Cl4	C2	H8	106.657
H5	C1	H6	110.112	H7	C2	H8	109.552

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.199
2	C	-0.213
3	Br	-0.118
4	Cl	-0.112
5	H	0.152
6	H	0.163
7	H	0.158
8	H	0.169

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

	x	y	z	Total
	0.360	2.746	0.116	2.772
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.472	2.865	0.423
y	2.865	-41.004	-0.096
z	0.423	-0.096	-43.721

Traceless
	x	y	z
x	-6.110	2.865	0.423
y	2.865	5.093	-0.096
z	0.423	-0.096	1.017

Polar
3z²-r²	2.034
x²-y²	-7.468
xy	2.865
xz	0.423
yz	-0.096

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

	x	y	z
x	9.537	0.416	-0.287
y	0.416	8.126	0.016
z	-0.287	0.016	5.993

<r²> (average value of r²) Å²

<r²>	233.252
(<r²>)^1/2	15.273

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

using model chemistry: BLYP/TZVP

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: BLYP/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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