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 B3PW91/6-311G**

	hartrees
Energy at 0K	-3112.920735
Energy at 298.15K
HF Energy	-3112.920735
Nuclear repulsion energy	288.130314

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 B3PW91/6-311G**

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'	3117	3002	9.20	20.63	0.06	0.11
2	A'	3107	2992	2.17	148.62	0.06	0.12
3	A'	1484	1429	0.33	13.09	0.74	0.85
4	A'	1479	1425	7.33	0.53	0.74	0.85
5	A'	1324	1275	2.89	14.90	0.63	0.77
6	A'	1236	1190	44.23	2.96	0.51	0.68
7	A'	1075	1036	1.04	9.60	0.73	0.84
8	A'	741	714	31.13	56.28	0.29	0.46
9	A'	646	622	61.84	14.04	0.25	0.40
10	A'	248	239	0.88	4.36	0.39	0.56
11	A'	192	185	8.03	0.16	0.32	0.48
12	A"	3192	3074	1.82	5.18	0.75	0.86
13	A"	3167	3050	0.53	93.59	0.75	0.86
14	A"	1294	1246	0.21	4.93	0.75	0.86
15	A"	1135	1093	3.92	0.07	0.75	0.86
16	A"	979	943	0.12	5.74	0.75	0.86
17	A"	769	741	5.55	0.02	0.75	0.86
18	A"	113	109	5.62	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12648.3 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 12181.6 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 B3PW91/6-311G**

A	B	C
0.96233	0.03257	0.03188

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.643	0.000
C2	1.235	-0.224	0.000
Br3	-1.592	-0.498	0.000
Cl4	2.698	0.829	0.000
H5	-0.063	1.263	0.892
H6	-0.063	1.263	-0.892
H7	1.290	-0.848	0.890
H8	1.290	-0.848	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5087	1.9591	2.7049	1.0880	1.0880	2.1631	2.1631
C2	1.5087		2.8406	1.8031	2.1658	2.1658	1.0886	1.0886
Br3	1.9591	2.8406		4.4916	2.4974	2.4974	3.0371	3.0371
Cl4	2.7049	1.8031	4.4916		2.9341	2.9341	2.3640	2.3640
H5	1.0880	2.1658	2.4974	2.9341		1.7834	2.5072	3.0760
H6	1.0880	2.1658	2.4974	2.9341	1.7834		3.0760	2.5072
H7	2.1631	1.0886	3.0371	2.3640	2.5072	3.0760		1.7809
H8	2.1631	1.0886	3.0371	2.3640	3.0760	2.5072	1.7809

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	109.194	C1	C2	H7	111.760
C1	C2	H8	111.760	C2	C1	Br3	109.308
C2	C1	Cl4	39.018	C2	C1	H6	112.016
Br3	C1	H5	106.560	Br3	C1	H6	106.560
Cl4	C2	H7	107.069	Cl4	C2	H8	107.069
H5	C1	H6	110.084	H7	C2	H8	109.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.334
2	C	-0.322
3	Br	-0.058
4	Cl	-0.093
5	H	0.201
6	H	0.201
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
	-0.189	-0.061	0.000	0.199
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.673	-2.340	0.000
y	-2.340	-43.555	0.000
z	0.000	0.000	-43.727

Traceless
	x	y	z
x	-7.032	-2.340	0.000
y	-2.340	3.645	0.000
z	0.000	0.000	3.388

Polar
3z²-r²	6.775
x²-y²	-7.118
xy	-2.340
xz	0.000
yz	0.000

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

	x	y	z
x	10.713	2.242	0.000
y	2.242	6.492	0.000
z	0.000	0.000	4.901

<r²> (average value of r²) Å²

<r²>	284.717
(<r²>)^1/2	16.874

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-3112.917864
Energy at 298.15K
HF Energy	-3112.917864
Nuclear repulsion energy	303.619608

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 B3PW91/6-311G**

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	3168	3051	1.99	40.43	0.75	0.86
2	A	3148	3032	1.50	90.78	0.75	0.86
3	A	3097	2983	12.27	170.63	0.04	0.07
4	A	3080	2966	9.73	112.13	0.21	0.34
5	A	1462	1408	2.23	5.25	0.71	0.83
6	A	1455	1402	11.79	12.60	0.74	0.85
7	A	1340	1291	24.56	3.74	0.75	0.86
8	A	1297	1249	48.57	1.95	0.56	0.72
9	A	1216	1171	4.36	13.44	0.75	0.85
10	A	1151	1108	2.59	5.17	0.74	0.85
11	A	1049	1010	1.67	2.48	0.67	0.80
12	A	936	902	10.83	6.99	0.42	0.59
13	A	872	840	26.14	1.99	0.75	0.86
14	A	679	654	23.55	9.39	0.43	0.60
15	A	578	557	12.18	14.82	0.20	0.34
16	A	386	371	7.65	2.54	0.71	0.83
17	A	243	234	1.28	1.54	0.52	0.69
18	A	99	95	0.53	1.90	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12627.6 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 12161.6 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 B3PW91/6-311G**

A	B	C
0.29778	0.04864	0.04363

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	1.096	-0.382
C2	1.285	0.897	0.401
Br3	-1.365	-0.225	0.036
Cl4	2.187	-0.574	-0.086
H5	-0.420	2.066	-0.134
H6	0.183	1.034	-1.455
H7	1.951	1.743	0.218
H8	1.091	0.816	1.470

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5075	1.9534	2.7580	1.0907	1.0886	2.1300	2.1620
C2	1.5075		2.9004	1.7932	2.1358	2.1634	1.0923	1.0892
Br3	1.9534	2.9004		3.5708	2.4838	2.4907	3.8600	3.0287
Cl4	2.7580	1.7932	3.5708		3.7111	2.9118	2.3492	2.3563
H5	1.0907	2.1358	2.4838	3.7111		1.7818	2.4190	2.5345
H6	1.0886	2.1634	2.4907	2.9118	1.7818		2.5356	3.0711
H7	2.1300	1.0923	3.8600	2.3492	2.4190	2.5356		1.7794
H8	2.1620	1.0892	3.0287	2.3563	2.5345	3.0711	1.7794

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	113.072	C1	C2	H7	108.979
C1	C2	H8	111.717	C2	C1	Br3	113.237
C2	C1	Cl4	36.738	C2	C1	H6	111.870
Br3	C1	H5	105.850	Br3	C1	H6	106.430
Cl4	C2	H7	106.460	Cl4	C2	H8	107.126
H5	C1	H6	109.694	H7	C2	H8	109.304

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.334
2	C	-0.314
3	Br	-0.047
4	Cl	-0.080
5	H	0.186
6	H	0.201
7	H	0.188
8	H	0.201

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

	x	y	z	Total
	0.276	2.786	0.113	2.802
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.054	2.881	0.429
y	2.881	-40.660	-0.105
z	0.429	-0.105	-43.333

Traceless
	x	y	z
x	-6.058	2.881	0.429
y	2.881	5.034	-0.105
z	0.429	-0.105	1.024

Polar
3z²-r²	2.048
x²-y²	-7.394
xy	2.881
xz	0.429
yz	-0.105

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

	x	y	z
x	8.459	0.251	-0.291
y	0.251	7.387	0.075
z	-0.291	0.075	5.257

<r²> (average value of r²) Å²

<r²>	223.905
(<r²>)^1/2	14.963

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

using model chemistry: B3PW91/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2BrCH2Cl (1-bromo-2-chloroethane)

using model chemistry: B3PW91/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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