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 B97D3/cc-pVDZ

	hartrees
Energy at 0K	-3114.253755
Energy at 298.15K
HF Energy	-3114.253755
Nuclear repulsion energy	285.290843

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 B97D3/cc-pVDZ

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'	3059	3033	9.95	45.10	0.05	0.09
2	A'	3046	3021	4.18	146.84	0.05	0.10
3	A'	1441	1428	0.29	13.58	0.73	0.84
4	A'	1432	1420	3.48	1.14	0.70	0.83
5	A'	1260	1249	1.59	17.48	0.64	0.78
6	A'	1177	1167	43.41	2.37	0.50	0.67
7	A'	1049	1040	0.84	9.74	0.75	0.85
8	A'	684	679	29.61	59.82	0.30	0.46
9	A'	596	591	71.93	13.26	0.26	0.41
10	A'	238	236	0.95	5.95	0.35	0.52
11	A'	190	188	7.61	0.34	0.38	0.55
12	A"	3141	3114	3.84	10.20	0.75	0.86
13	A"	3113	3086	1.05	100.78	0.75	0.86
14	A"	1249	1239	0.02	5.32	0.75	0.86
15	A"	1080	1071	2.00	0.16	0.75	0.86
16	A"	938	930	0.20	8.13	0.75	0.86
17	A"	757	751	3.81	0.04	0.75	0.86
18	A"	111	110	5.07	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12280.5 cm^-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 12176.1 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 B97D3/cc-pVDZ

A	B	C
0.94036	0.03199	0.03131

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

Geometric Data calculated at B97D3/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.654	0.000
C2	1.243	-0.213	0.000
Br3	-1.601	-0.523	0.000
Cl4	2.712	0.870	0.000
H5	-0.075	1.277	0.903
H6	-0.075	1.277	-0.903
H7	1.307	-0.843	0.901
H8	1.307	-0.843	-0.901

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5155	1.9867	2.7209	1.1001	1.1001	2.1816	2.1816
C2	1.5155		2.8607	1.8255	2.1852	2.1852	1.1010	1.1010
Br3	1.9867	2.8607		4.5326	2.5267	2.5267	3.0611	3.0611
Cl4	2.7209	1.8255	4.5326		2.9583	2.9583	2.3918	2.3918
H5	1.1001	2.1852	2.5267	2.9583		1.8061	2.5309	3.1081
H6	1.1001	2.1852	2.5267	2.9583	1.8061		3.1081	2.5309
H7	2.1816	1.1010	3.0611	2.3918	2.5309	3.1081		1.8019
H8	2.1816	1.1010	3.0611	2.3918	3.1081	2.5309	1.8019

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	108.704	C1	C2	H7	112.012
C1	C2	H8	112.012	C2	C1	Br3	108.795
C2	C1	Cl4	39.456	C2	C1	H6	112.358
Br3	C1	H5	106.299	Br3	C1	H6	106.299
Cl4	C2	H7	107.010	Cl4	C2	H8	107.010
H5	C1	H6	110.353	H7	C2	H8	109.836

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.060
2	C	-0.027
3	Br	-0.107
4	Cl	-0.134
5	H	0.082
6	H	0.082
7	H	0.081
8	H	0.081

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

	x	y	z	Total
	-0.094	-0.041	0.000	0.103
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.163	-2.186	0.000
y	-2.186	-42.775	0.000
z	0.000	0.000	-42.931

Traceless
	x	y	z
x	-6.310	-2.186	0.000
y	-2.186	3.272	0.000
z	0.000	0.000	3.038

Polar
3z²-r²	6.075
x²-y²	-6.388
xy	-2.186
xz	0.000
yz	0.000

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

	x	y	z
x	10.589	2.214	0.000
y	2.214	6.446	0.000
z	0.000	0.000	4.907

<r²> (average value of r²) Å²

<r²>	288.755
(<r²>)^1/2	16.993

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/cc-pVDZ

	hartrees
Energy at 0K	-3114.251073
Energy at 298.15K
HF Energy	-3114.251073
Nuclear repulsion energy	300.987581

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 B97D3/cc-pVDZ

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	3115	3089	3.55	49.43	0.75	0.86
2	A	3090	3063	2.61	97.44	0.75	0.86
3	A	3035	3010	15.19	187.21	0.04	0.07
4	A	3013	2988	12.12	137.18	0.20	0.33
5	A	1414	1402	1.43	5.52	0.72	0.84
6	A	1406	1394	7.24	13.94	0.75	0.86
7	A	1285	1274	23.15	3.86	0.75	0.86
8	A	1241	1231	56.95	2.12	0.58	0.74
9	A	1169	1159	4.16	15.33	0.75	0.85
10	A	1104	1094	1.11	5.87	0.74	0.85
11	A	1016	1008	2.62	3.12	0.70	0.82
12	A	903	895	9.29	7.25	0.49	0.66
13	A	839	832	20.45	1.16	0.75	0.86
14	A	637	632	26.62	9.31	0.40	0.57
15	A	540	535	14.00	14.44	0.19	0.32
16	A	378	374	9.41	3.43	0.72	0.84
17	A	241	239	1.35	1.84	0.44	0.61
18	A	98	97	0.46	1.87	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12261.6 cm^-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 12157.4 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 B97D3/cc-pVDZ

A	B	C
0.29003	0.04804	0.04301

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

Geometric Data calculated at B97D3/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	1.113	-0.385
C2	1.295	0.909	0.404
Br3	-1.374	-0.227	0.036
Cl4	2.198	-0.583	-0.086
H5	-0.425	2.091	-0.130
H6	0.187	1.049	-1.471
H7	1.974	1.760	0.216
H8	1.100	0.829	1.485

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5146	1.9779	2.7787	1.1031	1.1007	2.1460	2.1794
C2	1.5146		2.9239	1.8120	2.1540	2.1820	1.1051	1.1017
Br3	1.9779	2.9239		3.5921	2.5101	2.5170	3.8977	3.0559
Cl4	2.7787	1.8120	3.5921		3.7462	2.9370	2.3736	2.3813
H5	1.1031	2.1540	2.5101	3.7462		1.8049	2.4463	2.5549
H6	1.1007	2.1820	2.5170	2.9370	1.8049		2.5584	3.1017
H7	2.1460	1.1051	3.8977	2.3736	2.4463	2.5584		1.8003
H8	2.1794	1.1017	3.0559	2.3813	2.5549	3.1017	1.8003

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	112.986	C1	C2	H7	109.005
C1	C2	H8	111.848	C2	C1	Br3	113.019
C2	C1	Cl4	36.894	C2	C1	H6	112.120
Br3	C1	H5	105.576	Br3	C1	H6	106.154
Cl4	C2	H7	106.383	Cl4	C2	H8	107.092
H5	C1	H6	109.972	H7	C2	H8	109.335

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.063
2	C	-0.028
3	Br	-0.098
4	Cl	-0.123
5	H	0.075
6	H	0.082
7	H	0.075
8	H	0.081

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

	x	y	z	Total
	0.336	2.598	0.109	2.622
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.747	2.679	0.375
y	2.679	-39.976	-0.089
z	0.375	-0.089	-42.558

Traceless
	x	y	z
x	-5.480	2.679	0.375
y	2.679	4.676	-0.089
z	0.375	-0.089	0.804

Polar
3z²-r²	1.607
x²-y²	-6.771
xy	2.679
xz	0.375
yz	-0.089

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

	x	y	z
x	8.353	0.324	-0.253
y	0.324	7.277	0.049
z	-0.253	0.049	5.231

<r²> (average value of r²) Å²

<r²>	226.248
(<r²>)^1/2	15.042

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

using model chemistry: B97D3/cc-pVDZ

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: B97D3/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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