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 B2PLYP=FULLultrafine/6-31G**

	hartrees
Energy at 0K	-3109.805846
Energy at 298.15K
HF Energy	-3109.617198
Nuclear repulsion energy	287.850169

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 B2PLYP=FULLultrafine/6-31G**

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'	3165	3165	8.17	28.90	0.08	0.14
2	A'	3153	3153	2.87	116.53	0.08	0.15
3	A'	1527	1527	1.51	13.48	0.75	0.86
4	A'	1522	1522	4.62	3.98	0.74	0.85
5	A'	1353	1353	3.20	13.67	0.55	0.71
6	A'	1253	1253	48.13	2.55	0.43	0.60
7	A'	1085	1085	1.28	8.29	0.75	0.86
8	A'	756	756	29.69	47.62	0.30	0.46
9	A'	649	649	56.11	11.53	0.25	0.41
10	A'	251	251	0.92	5.19	0.33	0.50
11	A'	195	195	7.51	0.20	0.29	0.45
12	A"	3245	3245	1.89	10.84	0.75	0.86
13	A"	3219	3219	0.78	83.13	0.75	0.86
14	A"	1318	1318	0.06	9.11	0.75	0.86
15	A"	1150	1150	2.18	0.37	0.75	0.86
16	A"	992	992	0.13	8.15	0.75	0.86
17	A"	777	777	3.22	0.03	0.75	0.86
18	A"	114	114	5.90	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12862.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12862.3 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 B2PLYP=FULLultrafine/6-31G**

A	B	C
0.95689	0.03252	0.03183

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.656	0.000
C2	1.231	-0.222	0.000
Br3	-1.594	-0.495	0.000
Cl4	2.706	0.815	0.000
H5	-0.063	1.273	0.891
H6	-0.063	1.273	-0.891
H7	1.270	-0.848	0.888
H8	1.270	-0.848	-0.888

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5119	1.9662	2.7106	1.0858	1.0858	2.1595	2.1595
C2	1.5119		2.8383	1.8033	2.1684	2.1684	1.0868	1.0868
Br3	1.9662	2.8383		4.4954	2.5030	2.5030	3.0196	3.0196
Cl4	2.7106	1.8033	4.4954		2.9442	2.9442	2.3698	2.3698
H5	1.0858	2.1684	2.5030	2.9442		1.7826	2.5049	3.0723
H6	1.0858	2.1684	2.5030	2.9442	1.7826		3.0723	2.5049
H7	2.1595	1.0868	3.0196	2.3698	2.5049	3.0723		1.7750
H8	2.1595	1.0868	3.0196	2.3698	3.0723	2.5049	1.7750

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	109.382	C1	C2	H7	111.345
C1	C2	H8	111.345	C2	C1	Br3	108.679
C2	C1	Cl4	38.871	C2	C1	H6	112.139
Br3	C1	H5	106.607	Br3	C1	H6	106.607
Cl4	C2	H7	107.564	Cl4	C2	H8	107.564
H5	C1	H6	110.349	H7	C2	H8	109.494

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.203
2	C	-0.287
3	Br	-0.137
4	Cl	-0.073
5	H	0.173
6	H	0.173
7	H	0.177
8	H	0.177

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

	x	y	z	Total
	-0.153	-0.035	0.000	0.157
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.376	-2.292	-0.007
y	-2.292	-43.215	-0.002
z	-0.007	-0.002	-43.446

Traceless
	x	y	z
x	-7.046	-2.292	-0.007
y	-2.292	3.697	-0.002
z	-0.007	-0.002	3.349

Polar
3z²-r²	6.699
x²-y²	-7.162
xy	-2.292
xz	-0.007
yz	-0.002

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

	x	y	z
x	9.875	1.971	-0.000
y	1.971	6.279	-0.000
z	-0.000	-0.000	5.102

<r²> (average value of r²) Å²

<r²>	284.881
(<r²>)^1/2	16.878

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-31G**

	hartrees
Energy at 0K	-3109.803022
Energy at 298.15K
HF Energy	-3109.614144
Nuclear repulsion energy	304.505921

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 B2PLYP=FULLultrafine/6-31G**

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	3222	3222	1.84	42.92	0.75	0.86
2	A	3200	3200	1.90	79.96	0.75	0.86
3	A	3145	3145	11.21	133.23	0.05	0.10
4	A	3126	3126	10.08	103.03	0.21	0.34
5	A	1508	1508	1.58	7.77	0.71	0.83
6	A	1499	1499	8.22	15.83	0.75	0.86
7	A	1369	1369	28.00	3.56	0.75	0.86
8	A	1321	1321	51.66	1.53	0.52	0.69
9	A	1235	1235	3.89	16.47	0.75	0.85
10	A	1168	1168	1.53	5.93	0.73	0.84
11	A	1059	1059	1.57	3.79	0.75	0.86
12	A	954	954	8.29	6.30	0.45	0.62
13	A	885	885	18.65	1.54	0.71	0.83
14	A	690	690	19.94	10.32	0.41	0.58
15	A	580	580	12.28	15.68	0.21	0.34
16	A	391	391	8.02	2.59	0.71	0.83
17	A	244	244	1.22	1.08	0.32	0.49
18	A	103	103	0.56	1.31	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12847.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12847.7 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 B2PLYP=FULLultrafine/6-31G**

A	B	C
0.29089	0.04965	0.04429

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	1.118	-0.383
C2	1.286	0.906	0.402
Br3	-1.351	-0.227	0.036
Cl4	2.159	-0.583	-0.087
H5	-0.426	2.080	-0.122
H6	0.180	1.063	-1.455
H7	1.961	1.742	0.223
H8	1.081	0.828	1.467

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5115	1.9598	2.7557	1.0883	1.0863	2.1350	2.1568
C2	1.5115		2.8928	1.7942	2.1410	2.1671	1.0903	1.0874
Br3	1.9598	2.8928		3.5305	2.4901	2.4959	3.8580	3.0131
Cl4	2.7557	1.7942	3.5305		3.7117	2.9156	2.3543	2.3603
H5	1.0883	2.1410	2.4901	3.7117		1.7820	2.4358	2.5230
H6	1.0863	2.1671	2.4959	2.9156	1.7820		2.5398	3.0671
H7	2.1350	1.0903	3.8580	2.3543	2.4358	2.5398		1.7771
H8	2.1568	1.0874	3.0131	2.3603	2.5230	3.0671	1.7771

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	112.670	C1	C2	H7	109.219
C1	C2	H8	111.127	C2	C1	Br3	112.246
C2	C1	Cl4	36.925	C2	C1	H6	112.030
Br3	C1	H5	105.992	Br3	C1	H6	106.488
Cl4	C2	H7	106.869	Cl4	C2	H8	107.441
H5	C1	H6	110.062	H7	C2	H8	109.383

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.209
2	C	-0.283
3	Br	-0.124
4	Cl	-0.060
5	H	0.162
6	H	0.173
7	H	0.164
8	H	0.176

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

	x	y	z	Total
	0.334	2.758	0.118	2.781
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.536	2.860	0.451
y	2.860	-40.388	-0.118
z	0.451	-0.118	-43.046

Traceless
	x	y	z
x	-5.819	2.860	0.451
y	2.860	4.902	-0.118
z	0.451	-0.118	0.917

Polar
3z²-r²	1.833
x²-y²	-7.147
xy	2.860
xz	0.451
yz	-0.118

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

	x	y	z
x	7.983	0.211	-0.314
y	0.211	7.156	0.082
z	-0.314	0.082	5.284

<r²> (average value of r²) Å²

<r²>	221.100
(<r²>)^1/2	14.869

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

using model chemistry: B2PLYP=FULLultrafine/6-31G**

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: B2PLYP=FULLultrafine/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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