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 wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-3113.109061
Energy at 298.15K
HF Energy	-3113.109061
Nuclear repulsion energy	289.078211

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 wB97X-D/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'	3129	2991	7.90	30.36	0.05	0.09
2	A'	3118	2980	2.40	140.38	0.05	0.09
3	A'	1500	1434	2.35	7.51	0.75	0.85
4	A'	1495	1429	6.49	2.90	0.74	0.85
5	A'	1332	1273	0.92	14.24	0.55	0.71
6	A'	1243	1188	38.48	2.21	0.36	0.53
7	A'	1075	1027	1.14	6.02	0.74	0.85
8	A'	765	731	23.91	42.49	0.27	0.43
9	A'	670	640	54.35	11.69	0.23	0.38
10	A'	253	242	0.86	4.31	0.30	0.46
11	A'	198	189	6.64	0.17	0.32	0.49
12	A"	3202	3061	0.99	6.14	0.75	0.86
13	A"	3177	3037	0.40	79.01	0.75	0.86
14	A"	1302	1245	0.01	3.39	0.75	0.86
15	A"	1139	1088	1.89	0.05	0.75	0.86
16	A"	984	941	0.23	3.24	0.75	0.86
17	A"	773	739	3.50	0.01	0.75	0.86
18	A"	111	106	5.72	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12731.3 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 12171.2 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 wB97X-D/cc-pVTZ

A	B	C
0.96748	0.03277	0.03208

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.637	0.000
C2	1.233	-0.232	0.000
Br3	-1.590	-0.488	0.000
Cl4	2.694	0.814	0.000
H5	-0.055	1.258	0.888
H6	-0.055	1.258	-0.888
H7	1.285	-0.856	0.887
H8	1.285	-0.856	-0.887

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5091	1.9477	2.6997	1.0848	1.0848	2.1602	2.1602
C2	1.5091		2.8350	1.7966	2.1606	2.1606	1.0855	1.0855
Br3	1.9477	2.8350		4.4774	2.4883	2.4883	3.0310	3.0310
Cl4	2.6997	1.7966	4.4774		2.9225	2.9225	2.3581	2.3581
H5	1.0848	2.1606	2.4883	2.9225		1.7763	2.5020	3.0679
H6	1.0848	2.1606	2.4883	2.9225	1.7763		3.0679	2.5020
H7	2.1602	1.0855	3.0310	2.3581	2.5020	3.0679		1.7744
H8	2.1602	1.0855	3.0310	2.3581	3.0679	2.5020	1.7744

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	109.202	C1	C2	H7	111.685
C1	C2	H8	111.685	C2	C1	Br3	109.542
C2	C1	Cl4	38.936	C2	C1	H6	111.766
Br3	C1	H5	106.800	Br3	C1	H6	106.800
Cl4	C2	H7	107.217	Cl4	C2	H8	107.217
H5	C1	H6	109.922	H7	C2	H8	109.633

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.142
2	C	-0.104
3	Br	-0.124
4	Cl	-0.157
5	H	0.132
6	H	0.132
7	H	0.132
8	H	0.132

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

	x	y	z	Total
	-0.077	-0.039	0.000	0.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.107	-2.265	0.000
y	-2.265	-43.279	0.000
z	0.000	0.000	-43.381

Traceless
	x	y	z
x	-6.777	-2.265	0.000
y	-2.265	3.465	0.000
z	0.000	0.000	3.312

Polar
3z²-r²	6.624
x²-y²	-6.828
xy	-2.265
xz	0.000
yz	0.000

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

	x	y	z
x	11.161	1.950	0.000
y	1.950	7.307	0.000
z	0.000	0.000	5.941

<r²> (average value of r²) Å²

<r²>	282.897
(<r²>)^1/2	16.820

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-3113.106514
Energy at 298.15K
HF Energy	-3113.106514
Nuclear repulsion energy	304.671088

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 wB97X-D/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	3181	3041	1.36	36.87	0.75	0.86
2	A	3161	3022	1.21	79.48	0.75	0.85
3	A	3112	2975	12.44	168.66	0.03	0.06
4	A	3097	2960	8.35	97.41	0.18	0.30
5	A	1482	1416	5.15	6.04	0.75	0.86
6	A	1473	1409	9.23	7.68	0.73	0.84
7	A	1343	1284	18.19	1.54	0.72	0.84
8	A	1307	1250	46.81	2.57	0.46	0.63
9	A	1226	1172	1.57	7.70	0.71	0.83
10	A	1157	1106	1.09	3.15	0.73	0.84
11	A	1053	1006	2.13	1.54	0.74	0.85
12	A	944	902	8.93	4.44	0.35	0.52
13	A	882	843	20.12	1.53	0.74	0.85
14	A	693	662	18.79	8.54	0.38	0.56
15	A	598	571	10.47	15.95	0.15	0.27
16	A	392	375	6.79	2.06	0.72	0.84
17	A	245	234	1.19	1.33	0.44	0.61
18	A	98	94	0.63	1.48	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 12721.3 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 12161.5 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 wB97X-D/cc-pVTZ

A	B	C
0.29923	0.04901	0.04396

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	1.092	-0.383
C2	1.281	0.896	0.402
Br3	-1.359	-0.224	0.036
Cl4	2.179	-0.572	-0.086
H5	-0.422	2.060	-0.140
H6	0.184	1.029	-1.452
H7	1.944	1.740	0.219
H8	1.087	0.816	1.467

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5077	1.9433	2.7511	1.0870	1.0853	2.1284	2.1593
C2	1.5077		2.8911	1.7891	2.1327	2.1581	1.0883	1.0860
Br3	1.9433	2.8911		3.5569	2.4751	2.4827	3.8472	3.0187
Cl4	2.7511	1.7891	3.5569		3.7010	2.8999	2.3441	2.3519
H5	1.0870	2.1327	2.4751	3.7010		1.7754	2.4147	2.5316
H6	1.0853	2.1581	2.4827	2.8999	1.7754		2.5294	3.0631
H7	2.1284	1.0883	3.8472	2.3441	2.4147	2.5294		1.7735
H8	2.1593	1.0860	3.0187	2.3519	2.5316	3.0631	1.7735

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	112.845	C1	C2	H7	109.067
C1	C2	H8	111.675	C2	C1	Br3	113.198
C2	C1	Cl4	36.820	C2	C1	H6	111.625
Br3	C1	H5	106.050	Br3	C1	H6	106.658
Cl4	C2	H7	106.553	Cl4	C2	H8	107.226
H5	C1	H6	109.623	H7	C2	H8	109.301

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.148
2	C	-0.113
3	Br	-0.109
4	Cl	-0.141
5	H	0.125
6	H	0.129
7	H	0.127
8	H	0.131

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

	x	y	z	Total
	0.351	2.697	0.108	2.722
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.605	2.726	0.444
y	2.726	-40.443	-0.100
z	0.444	-0.100	-43.036

Traceless
	x	y	z
x	-5.866	2.726	0.444
y	2.726	4.878	-0.100
z	0.444	-0.100	0.987

Polar
3z²-r²	1.975
x²-y²	-7.163
xy	2.726
xz	0.444
yz	-0.100

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

	x	y	z
x	9.282	0.280	-0.230
y	0.280	8.050	0.037
z	-0.230	0.037	6.235

<r²> (average value of r²) Å²

<r²>	222.287
(<r²>)^1/2	14.909

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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