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 B1B95/6-31G*

	hartrees
Energy at 0K	-3110.842092
Energy at 298.15K
HF Energy	-3110.842092
Nuclear repulsion energy	289.730778

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 B1B95/6-31G*

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'	3161	3001	6.99	36.04	0.07	0.13
2	A'	3147	2988	3.23	114.05	0.08	0.14
3	A'	1517	1440	1.11	15.36	0.75	0.86
4	A'	1512	1435	6.46	2.11	0.74	0.85
5	A'	1343	1275	3.25	13.77	0.59	0.74
6	A'	1245	1182	42.87	2.55	0.44	0.61
7	A'	1093	1037	1.46	7.73	0.75	0.86
8	A'	761	722	34.53	45.72	0.30	0.46
9	A'	660	626	55.27	12.72	0.25	0.40
10	A'	251	238	0.86	4.46	0.34	0.51
11	A'	191	182	8.00	0.12	0.28	0.44
12	A"	3239	3075	1.35	12.68	0.75	0.86
13	A"	3211	3048	0.69	86.04	0.75	0.86
14	A"	1310	1244	0.10	9.84	0.75	0.86
15	A"	1146	1088	2.55	0.34	0.75	0.86
16	A"	985	935	0.11	8.27	0.75	0.86
17	A"	772	732	4.15	0.04	0.75	0.86
18	A"	114	108	5.87	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12828.7 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 12178.3 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 B1B95/6-31G*

A	B	C
0.96001	0.03300	0.03229

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.652	0.000
C2	1.220	-0.233	0.000
Br3	-1.586	-0.478	0.000
Cl4	2.694	0.787	0.000
H5	-0.054	1.272	0.891
H6	-0.054	1.272	-0.891
H7	1.253	-0.862	0.888
H8	1.253	-0.862	-0.888

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5073	1.9472	2.6972	1.0871	1.0871	2.1568	2.1568
C2	1.5073		2.8168	1.7924	2.1641	2.1641	1.0885	1.0885
Br3	1.9472	2.8168		4.4628	2.4907	2.4907	2.9999	2.9999
Cl4	2.6972	1.7924	4.4628		2.9291	2.9291	2.3627	2.3627
H5	1.0871	2.1641	2.4907	2.9291		1.7824	2.5030	3.0708
H6	1.0871	2.1641	2.4907	2.9291	1.7824		3.0708	2.5030
H7	2.1568	1.0885	2.9999	2.3627	2.5030	3.0708		1.7755
H8	2.1568	1.0885	2.9999	2.3627	3.0708	2.5030	1.7755

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	109.346	C1	C2	H7	111.359
C1	C2	H8	111.359	C2	C1	Br3	108.579
C2	C1	Cl4	38.831	C2	C1	H6	112.037
Br3	C1	H5	106.891	Br3	C1	H6	106.891
Cl4	C2	H7	107.673	Cl4	C2	H8	107.673
H5	C1	H6	110.124	H7	C2	H8	109.291

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.335
2	C	-0.417
3	Br	-0.119
4	Cl	-0.059
5	H	0.231
6	H	0.231
7	H	0.234
8	H	0.234

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

	x	y	z	Total
	-0.206	-0.058	0.000	0.214
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.794	-2.184	0.000
y	-2.184	-42.691	0.000
z	0.000	0.000	-42.970

Traceless
	x	y	z
x	-6.963	-2.184	0.000
y	-2.184	3.691	0.000
z	0.000	0.000	3.272

Polar
3z²-r²	6.544
x²-y²	-7.103
xy	-2.184
xz	0.000
yz	0.000

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

	x	y	z
x	9.889	1.885	0.000
y	1.885	6.236	0.000
z	0.000	0.000	5.110

<r²> (average value of r²) Å²

<r²>	280.971
(<r²>)^1/2	16.762

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-3110.839568
Energy at 298.15K
HF Energy	-3110.839568
Nuclear repulsion energy	307.064065

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 B1B95/6-31G*

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	3216	3053	1.57	45.56	0.75	0.86
2	A	3191	3030	1.70	84.40	0.75	0.86
3	A	3141	2982	10.31	138.04	0.06	0.10
4	A	3121	2963	9.83	108.99	0.20	0.34
5	A	1499	1423	1.76	7.55	0.69	0.82
6	A	1490	1415	10.61	16.48	0.75	0.86
7	A	1360	1291	25.98	4.55	0.75	0.86
8	A	1312	1246	46.52	1.51	0.54	0.70
9	A	1232	1170	3.51	17.40	0.75	0.85
10	A	1164	1105	1.69	6.20	0.73	0.85
11	A	1060	1007	1.86	3.94	0.73	0.84
12	A	951	903	9.14	6.19	0.45	0.62
13	A	879	835	21.67	1.54	0.72	0.84
14	A	698	663	19.33	9.29	0.39	0.56
15	A	592	562	11.95	14.78	0.20	0.34
16	A	390	370	7.99	2.42	0.71	0.83
17	A	242	229	1.16	0.94	0.35	0.52
18	A	105	100	0.53	1.18	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12822.4 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 12172.3 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 B1B95/6-31G*

A	B	C
0.29095	0.05094	0.04528

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	1.118	-0.378
C2	1.278	0.907	0.396
Br3	-1.333	-0.227	0.036
Cl4	2.129	-0.584	-0.087
H5	-0.436	2.079	-0.111
H6	0.169	1.074	-1.452
H7	1.959	1.739	0.207
H8	1.083	0.840	1.465

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5066	1.9409	2.7397	1.0896	1.0876	2.1338	2.1539
C2	1.5066		2.8697	1.7835	2.1379	2.1619	1.0917	1.0890
Br3	1.9409	2.8697		3.4833	2.4792	2.4824	3.8385	3.0029
Cl4	2.7397	1.7835	3.4833		3.6982	2.9083	2.3483	2.3525
H5	1.0896	2.1379	2.4792	3.6982		1.7813	2.4397	2.5152
H6	1.0876	2.1619	2.4824	2.9083	1.7813		2.5298	3.0658
H7	2.1338	1.0917	3.8385	2.3483	2.4397	2.5298		1.7773
H8	2.1539	1.0890	3.0029	2.3525	2.5152	3.0658	1.7773

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	112.480	C1	C2	H7	109.377
C1	C2	H8	111.137	C2	C1	Br3	112.079
C2	C1	Cl4	36.980	C2	C1	H6	111.875
Br3	C1	H5	106.373	Br3	C1	H6	106.687
Cl4	C2	H7	107.049	Cl4	C2	H8	107.489
H5	C1	H6	109.805	H7	C2	H8	109.175

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.340
2	C	-0.412
3	Br	-0.107
4	Cl	-0.048
5	H	0.220
6	H	0.231
7	H	0.222
8	H	0.234

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

	x	y	z	Total
	0.303	2.766	0.123	2.786
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.920	2.885	0.444
y	2.885	-39.847	-0.125
z	0.444	-0.125	-42.588

Traceless
	x	y	z
x	-5.702	2.885	0.444
y	2.885	4.907	-0.125
z	0.444	-0.125	0.796

Polar
3z²-r²	1.591
x²-y²	-7.073
xy	2.885
xz	0.444
yz	-0.125

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

	x	y	z
x	7.963	0.200	-0.284
y	0.200	7.149	0.081
z	-0.284	0.081	5.292

<r²> (average value of r²) Å²

<r²>	216.802
(<r²>)^1/2	14.724

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

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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