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/6-31+G**

	hartrees
Energy at 0K	-3109.827133
Energy at 298.15K
HF Energy	-3109.636407
Nuclear repulsion energy	287.888602

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/6-31+G**

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'	3159	3159	7.81	24.09	0.06	0.12
2	A'	3148	3148	2.27	126.93	0.07	0.13
3	A'	1519	1519	0.05	11.65	0.68	0.81
4	A'	1516	1516	6.85	0.08	0.75	0.86
5	A'	1359	1359	2.03	19.93	0.39	0.56
6	A'	1264	1264	55.01	3.13	0.26	0.41
7	A'	1086	1086	0.99	7.56	0.75	0.86
8	A'	754	754	25.83	59.23	0.27	0.42
9	A'	654	654	62.17	13.76	0.22	0.36
10	A'	252	252	0.62	5.69	0.28	0.44
11	A'	192	192	7.77	0.16	0.20	0.33
12	A"	3237	3237	0.59	6.16	0.75	0.86
13	A"	3213	3213	0.44	85.60	0.75	0.86
14	A"	1316	1316	0.08	8.14	0.75	0.86
15	A"	1153	1153	2.72	0.26	0.75	0.86
16	A"	1006	1006	0.25	4.45	0.75	0.86
17	A"	786	786	2.77	0.02	0.75	0.86
18	A"	139	139	5.96	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12875.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12875.6 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/6-31+G**

A	B	C
0.96226	0.03251	0.03182

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.635	0.000
C2	1.245	-0.222	0.000
Br3	-1.591	-0.512	0.000
Cl4	2.690	0.859	0.000
H5	-0.065	1.254	0.890
H6	-0.065	1.254	-0.890
H7	1.303	-0.845	0.889
H8	1.303	-0.845	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5111	1.9607	2.6993	1.0863	1.0863	2.1627	2.1627
C2	1.5111		2.8505	1.8046	2.1649	2.1649	1.0871	1.0871
Br3	1.9607	2.8505		4.4948	2.4970	2.4970	3.0452	3.0452
Cl4	2.6993	1.8046	4.4948		2.9225	2.9225	2.3704	2.3704
H5	1.0863	2.1649	2.4970	2.9225		1.7808	2.5054	3.0728
H6	1.0863	2.1649	2.4970	2.9225	1.7808		3.0728	2.5054
H7	2.1627	1.0871	3.0452	2.3704	2.5054	3.0728		1.7775
H8	2.1627	1.0871	3.0452	2.3704	3.0728	2.5054	1.7775

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	108.675	C1	C2	H7	111.644
C1	C2	H8	111.644	C2	C1	Br3	109.694
C2	C1	Cl4	39.296	C2	C1	H6	111.873
Br3	C1	H5	106.509	Br3	C1	H6	106.509
Cl4	C2	H7	107.509	Cl4	C2	H8	107.509
H5	C1	H6	110.100	H7	C2	H8	109.679

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.301
2	C	-0.315
3	Br	-0.135
4	Cl	-0.044
5	H	0.194
6	H	0.194
7	H	0.203
8	H	0.203

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

	x	y	z	Total
	-0.051	-0.045	0.000	0.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.268	-2.509	-0.008
y	-2.509	-44.225	-0.002
z	-0.008	-0.002	-44.286

Traceless
	x	y	z
x	-7.012	-2.509	-0.008
y	-2.509	3.552	-0.002
z	-0.008	-0.002	3.460

Polar
3z²-r²	6.920
x²-y²	-7.043
xy	-2.509
xz	-0.008
yz	-0.002

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

	x	y	z
x	11.005	1.916	-0.001
y	1.916	7.452	-0.001
z	-0.001	-0.001	6.272

<r²> (average value of r²) Å²

<r²>	285.538
(<r²>)^1/2	16.898

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-3109.823385
Energy at 298.15K
HF Energy	-3109.632489
Nuclear repulsion energy	302.138178

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/6-31+G**

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	3213	3213	0.72	36.48	0.75	0.86
2	A	3195	3195	1.01	80.78	0.75	0.86
3	A	3137	3137	12.47	154.69	0.04	0.08
4	A	3120	3120	9.18	100.06	0.21	0.34
5	A	1501	1501	0.76	4.80	0.74	0.85
6	A	1496	1496	12.72	13.02	0.73	0.84
7	A	1368	1368	29.30	3.26	0.72	0.84
8	A	1327	1327	61.06	2.97	0.24	0.38
9	A	1240	1240	2.43	11.27	0.70	0.82
10	A	1168	1168	2.12	3.14	0.72	0.84
11	A	1070	1070	1.02	2.54	0.74	0.85
12	A	950	950	9.01	6.98	0.22	0.36
13	A	899	899	20.12	1.46	0.74	0.85
14	A	685	685	23.69	10.57	0.39	0.56
15	A	577	577	13.25	18.05	0.16	0.28
16	A	396	396	7.13	2.16	0.70	0.83
17	A	251	251	1.32	1.87	0.19	0.33
18	A	92	92	0.72	1.11	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12842.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12842.1 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/6-31+G**

A	B	C
0.30523	0.04737	0.04285

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.022	1.073	-0.400
C2	1.277	0.882	0.419
Br3	-1.382	-0.222	0.036
Cl4	2.223	-0.560	-0.087
H5	-0.407	2.050	-0.183
H6	0.214	0.980	-1.465
H7	1.927	1.745	0.273
H8	1.053	0.775	1.478

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5109	1.9583	2.7587	1.0889	1.0869	2.1292	2.1627
C2	1.5109		2.9041	1.7970	2.1361	2.1658	1.0905	1.0875
Br3	1.9583	2.9041		3.6229	2.4820	2.4992	3.8563	3.0000
Cl4	2.7587	1.7970	3.6229		3.7065	2.8827	2.3518	2.3662
H5	1.0889	2.1361	2.4820	3.7065		1.7817	2.3970	2.5526
H6	1.0869	2.1658	2.4992	2.8827	1.7817		2.5571	3.0674
H7	2.1292	1.0905	3.8563	2.3518	2.3970	2.5571		1.7771
H8	2.1627	1.0875	3.0000	2.3662	2.5526	3.0674	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	112.730	C1	C2	H7	108.791
C1	C2	H8	111.639	C2	C1	Br3	113.037
C2	C1	Cl4	36.929	C2	C1	H6	111.927
Br3	C1	H5	105.495	Br3	C1	H6	106.790
Cl4	C2	H7	106.486	Cl4	C2	H8	107.674
H5	C1	H6	109.939	H7	C2	H8	109.356

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.270
2	C	-0.318
3	Br	-0.147
4	Cl	-0.033
5	H	0.181
6	H	0.194
7	H	0.190
8	H	0.203

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

	x	y	z	Total
	0.361	2.782	0.114	2.808
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.947	2.890	0.462
y	2.890	-41.320	-0.129
z	0.462	-0.129	-43.845

Traceless
	x	y	z
x	-6.364	2.890	0.462
y	2.890	5.075	-0.129
z	0.462	-0.129	1.289

Polar
3z²-r²	2.578
x²-y²	-7.626
xy	2.890
xz	0.462
yz	-0.129

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

	x	y	z
x	9.344	0.182	-0.292
y	0.182	7.989	0.072
z	-0.292	0.072	6.528

<r²> (average value of r²) Å²

<r²>	227.644
(<r²>)^1/2	15.088

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

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

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/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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