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	-3109.792006
Energy at 298.15K
HF Energy	-3109.611236
Nuclear repulsion energy	287.678090

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'	3166	3004	7.80	29.84	0.08	0.15
2	A'	3154	2993	2.97	112.36	0.09	0.16
3	A'	1538	1459	1.72	13.65	0.75	0.86
4	A'	1534	1455	4.87	4.28	0.74	0.85
5	A'	1363	1293	3.61	13.87	0.55	0.71
6	A'	1261	1197	47.99	2.84	0.44	0.61
7	A'	1087	1031	1.28	8.30	0.75	0.85
8	A'	756	718	30.24	47.89	0.30	0.46
9	A'	648	614	57.02	11.94	0.25	0.41
10	A'	251	238	0.89	5.23	0.33	0.50
11	A'	197	187	7.66	0.20	0.29	0.45
12	A"	3243	3076	1.91	11.08	0.75	0.86
13	A"	3217	3052	0.77	84.16	0.75	0.86
14	A"	1326	1258	0.08	9.74	0.75	0.86
15	A"	1158	1099	2.31	0.40	0.75	0.86
16	A"	998	947	0.14	8.50	0.75	0.86
17	A"	782	742	3.49	0.04	0.75	0.86
18	A"	115	109	6.03	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12897.0 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 12235.4 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
0.95457	0.03250	0.03181

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	1.232	-0.221	0.000
Br3	-1.594	-0.497	0.000
Cl4	2.705	0.821	0.000
H5	-0.063	1.274	0.892
H6	-0.063	1.274	-0.892
H7	1.274	-0.848	0.889
H8	1.274	-0.848	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5128	1.9677	2.7101	1.0873	1.0873	2.1622	2.1622
C2	1.5128		2.8402	1.8041	2.1704	2.1704	1.0885	1.0885
Br3	1.9677	2.8402		4.4969	2.5056	2.5056	3.0231	3.0231
Cl4	2.7101	1.8041	4.4969		2.9436	2.9436	2.3717	2.3717
H5	1.0873	2.1704	2.5056	2.9436		1.7849	2.5082	3.0764
H6	1.0873	2.1704	2.5056	2.9436	1.7849		3.0764	2.5082
H7	2.1622	1.0885	3.0231	2.3717	2.5082	3.0764		1.7777
H8	2.1622	1.0885	3.0231	2.3717	3.0764	2.5082	1.7777

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	109.268	C1	C2	H7	111.402
C1	C2	H8	111.402	C2	C1	Br3	108.676
C2	C1	Cl4	38.933	C2	C1	H6	112.143
Br3	C1	H5	106.618	Br3	C1	H6	106.618
Cl4	C2	H7	107.565	Cl4	C2	H8	107.565
H5	C1	H6	110.322	H7	C2	H8	109.487

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.296
2	C	-0.372
3	Br	-0.133
4	Cl	-0.072
5	H	0.217
6	H	0.217
7	H	0.220
8	H	0.220

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

	x	y	z	Total
	-0.150	-0.036	0.000	0.154
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.457	-2.335	-0.007
y	-2.335	-43.230	-0.002
z	-0.007	-0.002	-43.433

Traceless
	x	y	z
x	-7.126	-2.335	-0.007
y	-2.335	3.715	-0.002
z	-0.007	-0.002	3.411

Polar
3z²-r²	6.822
x²-y²	-7.227
xy	-2.335
xz	-0.007
yz	-0.002

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

	x	y	z
x	9.825	1.979	-0.000
y	1.979	6.251	-0.000
z	-0.000	-0.000	5.073

<r²> (average value of r²) Å²

<r²>	285.121
(<r²>)^1/2	16.886

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-3109.789151
Energy at 298.15K
HF Energy	-3109.608133
Nuclear repulsion energy	304.373910

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	3220	3055	1.94	42.38	0.75	0.86
2	A	3197	3033	1.87	80.60	0.75	0.86
3	A	3145	2984	11.24	131.34	0.06	0.11
4	A	3126	2965	9.90	102.80	0.22	0.36
5	A	1521	1443	1.72	8.17	0.70	0.83
6	A	1513	1435	8.70	16.09	0.75	0.86
7	A	1378	1308	28.84	3.92	0.75	0.86
8	A	1330	1262	51.22	1.64	0.54	0.70
9	A	1242	1178	4.04	17.18	0.75	0.85
10	A	1174	1114	1.64	6.10	0.73	0.84
11	A	1063	1008	1.53	3.90	0.75	0.86
12	A	959	910	8.59	6.37	0.45	0.62
13	A	890	844	19.19	1.52	0.71	0.83
14	A	691	656	20.21	10.33	0.41	0.58
15	A	580	550	12.50	15.76	0.21	0.34
16	A	393	373	8.16	2.65	0.71	0.83
17	A	245	233	1.24	1.06	0.32	0.48
18	A	103	97	0.57	1.29	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12884.0 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 12223.1 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
0.29035	0.04964	0.04427

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	1.119	-0.383
C2	1.287	0.906	0.403
Br3	-1.351	-0.227	0.036
Cl4	2.159	-0.584	-0.087
H5	-0.426	2.082	-0.123
H6	0.181	1.064	-1.456
H7	1.964	1.744	0.222
H8	1.084	0.830	1.470

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5125	1.9610	2.7559	1.0899	1.0878	2.1371	2.1598
C2	1.5125		2.8946	1.7947	2.1434	2.1688	1.0921	1.0890
Br3	1.9610	2.8946		3.5304	2.4927	2.4981	3.8613	3.0171
Cl4	2.7559	1.7947	3.5304		3.7137	2.9157	2.3563	2.3623
H5	1.0899	2.1434	2.4927	3.7137		1.7841	2.4386	2.5268
H6	1.0878	2.1688	2.4981	2.9157	1.7841		2.5416	3.0711
H7	2.1371	1.0921	3.8613	2.3563	2.4386	2.5416		1.7793
H8	2.1598	1.0890	3.0171	2.3623	2.5268	3.0711	1.7793

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	112.605	C1	C2	H7	109.209
C1	C2	H8	111.196	C2	C1	Br3	112.246
C2	C1	Cl4	36.954	C2	C1	H6	112.001
Br3	C1	H5	106.029	Br3	C1	H6	106.500
Cl4	C2	H7	106.892	Cl4	C2	H8	107.475
H5	C1	H6	110.017	H7	C2	H8	109.330

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.301
2	C	-0.369
3	Br	-0.119
4	Cl	-0.060
5	H	0.206
6	H	0.217
7	H	0.207
8	H	0.219

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

	x	y	z	Total
	0.341	2.790	0.118	2.813
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.584	2.893	0.450
y	2.893	-40.352	-0.114
z	0.450	-0.114	-43.039

Traceless
	x	y	z
x	-5.889	2.893	0.450
y	2.893	4.960	-0.114
z	0.450	-0.114	0.929

Polar
3z²-r²	1.857
x²-y²	-7.232
xy	2.893
xz	0.450
yz	-0.114

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

	x	y	z
x	7.938	0.212	-0.319
y	0.212	7.120	0.083
z	-0.319	0.083	5.252

<r²> (average value of r²) Å²

<r²>	221.198
(<r²>)^1/2	14.873

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)