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 B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-3113.123722
Energy at 298.15K
HF Energy	-3113.123722
Nuclear repulsion energy	286.803847

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 B3LYP/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'	3113	3012	5.99	28.65	0.03	0.06
2	A'	3100	2999	1.85	140.63	0.03	0.06
3	A'	1494	1445	3.26	3.52	0.73	0.85
4	A'	1489	1440	3.93	2.91	0.74	0.85
5	A'	1308	1266	1.67	25.81	0.31	0.48
6	A'	1225	1185	40.08	4.62	0.24	0.39
7	A'	1060	1026	0.91	5.68	0.74	0.85
8	A'	714	691	25.89	67.10	0.25	0.40
9	A'	622	601	68.03	14.88	0.22	0.36
10	A'	243	235	0.87	6.07	0.21	0.35
11	A'	192	186	7.10	0.36	0.18	0.31
12	A"	3182	3079	0.29	6.24	0.75	0.86
13	A"	3155	3052	0.25	69.63	0.75	0.86
14	A"	1291	1250	0.01	2.21	0.75	0.86
15	A"	1121	1084	1.41	0.03	0.75	0.86
16	A"	971	940	0.13	0.94	0.75	0.86
17	A"	769	744	2.88	0.00	0.75	0.86
18	A"	108	104	5.56	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12577.3 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 12168.6 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 B3LYP/aug-cc-pVTZ

A	B	C
0.96113	0.03223	0.03156

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.646	0.000
C2	1.239	-0.213	0.000
Br3	-1.596	-0.518	0.000
Cl4	2.703	0.863	0.000
H5	-0.075	1.260	0.890
H6	-0.075	1.260	-0.890
H7	1.306	-0.832	0.888
H8	1.306	-0.832	-0.888

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5075	1.9751	2.7119	1.0839	1.0839	2.1631	2.1631
C2	1.5075		2.8514	1.8167	2.1652	2.1652	1.0848	1.0848
Br3	1.9751	2.8514		4.5154	2.5035	2.5035	3.0512	3.0512
Cl4	2.7119	1.8167	4.5154		2.9439	2.9439	2.3693	2.3693
H5	1.0839	2.1652	2.5035	2.9439		1.7794	2.5071	3.0735
H6	1.0839	2.1652	2.5035	2.9439	1.7794		3.0735	2.5071
H7	2.1631	1.0848	3.0512	2.3693	2.5071	3.0735		1.7761
H8	2.1631	1.0848	3.0512	2.3693	3.0735	2.5071	1.7761

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	108.978	C1	C2	H7	112.083
C1	C2	H8	112.083	C2	C1	Br3	109.187
C2	C1	Cl4	39.308	C2	C1	H6	112.311
Br3	C1	H5	106.159	Br3	C1	H6	106.159
Cl4	C2	H7	106.755	Cl4	C2	H8	106.755
H5	C1	H6	110.334	H7	C2	H8	109.900

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.362
2	C	-0.148
3	Br	-0.083
4	Cl	-0.271
5	H	0.215
6	H	0.215
7	H	0.217
8	H	0.217

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

	x	y	z	Total
	-0.076	-0.031	0.000	0.082
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.716	-2.478	0.000
y	-2.478	-43.955	0.000
z	0.000	0.000	-43.942

Traceless
	x	y	z
x	-6.767	-2.478	0.000
y	-2.478	3.374	0.000
z	0.000	0.000	3.393

Polar
3z²-r²	6.786
x²-y²	-6.761
xy	-2.478
xz	0.000
yz	0.000

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

	x	y	z
x	12.832	1.848	0.000
y	1.848	8.853	0.000
z	0.000	0.000	7.688

<r²> (average value of r²) Å²

<r²>	287.399
(<r²>)^1/2	16.953

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-3113.120571
Energy at 298.15K
HF Energy	-3113.120571
Nuclear repulsion energy	302.059253

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 B3LYP/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	3156	3054	0.83	34.75	0.75	0.85
2	A	3134	3032	0.79	71.91	0.74	0.85
3	A	3089	2989	11.16	182.53	0.03	0.06
4	A	3070	2970	8.10	113.41	0.17	0.29
5	A	1472	1424	4.91	5.11	0.75	0.86
6	A	1465	1417	7.93	6.14	0.74	0.85
7	A	1328	1285	19.18	2.07	0.27	0.43
8	A	1290	1248	51.87	5.23	0.32	0.48
9	A	1205	1166	1.78	5.23	0.73	0.84
10	A	1142	1105	0.70	1.23	0.66	0.80
11	A	1036	1003	2.20	0.91	0.73	0.84
12	A	927	897	8.62	4.33	0.19	0.32
13	A	869	840	19.55	1.14	0.73	0.84
14	A	656	635	23.53	10.17	0.28	0.44
15	A	560	542	12.19	19.70	0.12	0.22
16	A	381	369	8.09	1.87	0.68	0.81
17	A	239	232	1.40	1.54	0.19	0.32
18	A	93	90	0.57	1.00	0.63	0.77

Unscaled Zero Point Vibrational Energy (zpe) 12555.7 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 12147.6 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 B3LYP/aug-cc-pVTZ

A	B	C
0.29705	0.04793	0.04306

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.020	1.097	-0.387
C2	1.286	0.900	0.406
Br3	-1.375	-0.225	0.036
Cl4	2.205	-0.574	-0.086
H5	-0.417	2.064	-0.148
H6	0.191	1.023	-1.455
H7	1.952	1.744	0.231
H8	1.090	0.809	1.470

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5069	1.9676	2.7674	1.0870	1.0846	2.1295	2.1623
C2	1.5069		2.9127	1.8053	2.1355	2.1631	1.0888	1.0855
Br3	1.9676	2.9127		3.5991	2.4876	2.4963	3.8708	3.0336
Cl4	2.7674	1.8053	3.5991		3.7195	2.9124	2.3527	2.3614
H5	1.0870	2.1355	2.4876	3.7195		1.7780	2.4205	2.5419
H6	1.0846	2.1631	2.4963	2.9124	1.7780		2.5431	3.0676
H7	2.1295	1.0888	3.8708	2.3527	2.4205	2.5431		1.7746
H8	2.1623	1.0855	3.0336	2.3614	2.5419	3.0676	1.7746

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	113.030	C1	C2	H7	109.183
C1	C2	H8	112.013	C2	C1	Br3	113.258
C2	C1	Cl4	36.896	C2	C1	H6	112.133
Br3	C1	H5	105.390	Br3	C1	H6	106.098
Cl4	C2	H7	106.107	Cl4	C2	H8	106.887
H5	C1	H6	109.922	H7	C2	H8	109.404

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.371
2	C	-0.156
3	Br	-0.059
4	Cl	-0.236
5	H	0.189
6	H	0.218
7	H	0.187
8	H	0.228

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

	x	y	z	Total
	0.359	2.670	0.105	2.696
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.424	2.733	0.493
y	2.733	-40.964	-0.094
z	0.493	-0.094	-43.599

Traceless
	x	y	z
x	-6.142	2.733	0.493
y	2.733	5.047	-0.094
z	0.493	-0.094	1.096

Polar
3z²-r²	2.191
x²-y²	-7.459
xy	2.733
xz	0.493
yz	-0.094

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

	x	y	z
x	11.008	0.161	-0.158
y	0.161	9.318	0.035
z	-0.158	0.035	7.883

<r²> (average value of r²) Å²

<r²>	226.517
(<r²>)^1/2	15.050

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

using model chemistry: B3LYP/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: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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