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/STO-3G

	hartrees
Energy at 0K	-3078.950504
Energy at 298.15K
HF Energy	-3078.950504
Nuclear repulsion energy	285.593959

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/STO-3G

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'	3385	3385	1.34	5.97	0.16	0.28
2	A'	3379	3379	0.01	64.65	0.12	0.21
3	A'	1658	1658	2.90	8.37	0.75	0.86
4	A'	1637	1637	1.01	15.53	0.75	0.86
5	A'	1459	1459	0.28	12.03	0.30	0.46
6	A'	1353	1353	30.46	0.05	0.60	0.75
7	A'	1124	1124	0.87	9.82	0.75	0.86
8	A'	871	871	16.65	26.16	0.31	0.47
9	A'	806	806	26.49	3.11	0.40	0.57
10	A'	263	263	0.81	4.05	0.41	0.58
11	A'	198	198	7.36	0.02	0.57	0.73
12	A"	3510	3510	0.44	5.38	0.75	0.86
13	A"	3494	3494	0.00	48.56	0.75	0.86
14	A"	1398	1398	0.02	17.98	0.75	0.86
15	A"	1231	1231	0.70	0.09	0.75	0.86
16	A"	1048	1048	0.08	8.88	0.75	0.86
17	A"	809	809	2.79	0.02	0.75	0.86
18	A"	96	96	6.19	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13857.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13857.9 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/STO-3G

A	B	C
0.94351	0.03183	0.03116

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

Geometric Data calculated at wB97X-D/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.626	0.000
C2	1.233	-0.317	0.000
Br3	-1.636	-0.395	0.000
Cl4	2.784	0.667	0.000
H5	0.026	1.271	0.894
H6	0.026	1.271	-0.894
H7	1.251	-0.954	0.901
H8	1.251	-0.954	-0.901

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5522	1.9288	2.7838	1.1026	1.1026	2.2081	2.2081
C2	1.5522		2.8703	1.8366	2.1856	2.1856	1.1040	1.1040
Br3	1.9288	2.8703		4.5457	2.5175	2.5175	3.0765	3.0765
Cl4	2.7838	1.8366	4.5457		2.9610	2.9610	2.4059	2.4059
H5	1.1026	2.1856	2.5175	2.9610		1.7881	2.5401	3.1106
H6	1.1026	2.1856	2.5175	2.9610	1.7881		3.1106	2.5401
H7	2.2081	1.1040	3.0765	2.4059	2.5401	3.1106		1.8029
H8	2.2081	1.1040	3.0765	2.4059	3.1106	2.5401	1.8029

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	110.185	C1	C2	H7	111.346
C1	C2	H8	111.346	C2	C1	Br3	110.623
C2	C1	Cl4	38.259	C2	C1	H6	109.664
Br3	C1	H5	109.244	Br3	C1	H6	109.244
Cl4	C2	H7	107.161	Cl4	C2	H8	107.161
H5	C1	H6	108.363	H7	C2	H8	109.468

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.185
2	C	-0.099
3	Br	-0.001
4	Cl	-0.157
5	H	0.107
6	H	0.107
7	H	0.114
8	H	0.114

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

	x	y	z	Total
	-0.848	-0.406	0.000	0.940
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.121	-2.891	0.000
y	-2.891	-39.955	0.000
z	0.000	0.000	-39.765

Traceless
	x	y	z
x	-9.261	-2.891	0.000
y	-2.891	4.488	0.000
z	0.000	0.000	4.773

Polar
3z²-r²	9.546
x²-y²	-9.166
xy	-2.891
xz	0.000
yz	0.000

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

	x	y	z
x	5.099	1.606	0.000
y	1.606	2.550	0.000
z	0.000	0.000	1.688

<r²> (average value of r²) Å²

<r²>	288.772
(<r²>)^1/2	16.993

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/STO-3G

	hartrees
Energy at 0K	-3078.948571
Energy at 298.15K
HF Energy	-3078.948571
Nuclear repulsion energy	301.791870

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/STO-3G

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	3499	3499	0.92	28.26	0.74	0.85
2	A	3482	3482	0.29	41.64	0.75	0.85
3	A	3376	3376	0.33	55.94	0.10	0.17
4	A	3367	3367	0.04	39.84	0.18	0.30
5	A	1644	1644	1.55	11.44	0.75	0.85
6	A	1626	1626	2.82	17.04	0.75	0.86
7	A	1458	1458	12.37	5.82	0.53	0.69
8	A	1436	1436	42.21	1.00	0.62	0.76
9	A	1316	1316	0.37	17.19	0.75	0.86
10	A	1245	1245	0.80	7.05	0.75	0.86
11	A	1120	1120	2.38	4.25	0.75	0.86
12	A	1019	1019	5.48	5.79	0.53	0.69
13	A	951	951	11.65	2.24	0.61	0.76
14	A	775	775	9.84	10.00	0.47	0.64
15	A	703	703	4.53	10.99	0.19	0.32
16	A	401	401	6.19	2.47	0.75	0.86
17	A	235	235	1.03	1.00	0.46	0.63
18	A	86	86	1.15	1.30	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 13869.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13869.1 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 wB97X-D/STO-3G

A	B	C
0.28685	0.04845	0.04326

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

Geometric Data calculated at wB97X-D/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.039	1.101	-0.385
C2	1.292	0.935	0.399
Br3	-1.362	-0.232	0.038
Cl4	2.197	-0.583	-0.086
H5	-0.446	2.098	-0.137
H6	0.168	1.077	-1.468
H7	1.959	1.788	0.183
H8	1.114	0.876	1.487

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5533	1.9254	2.8157	1.1043	1.1028	2.1882	2.2099
C2	1.5533		2.9213	1.8328	2.1585	2.1829	1.1049	1.1041
Br3	1.9254	2.9213		3.5782	2.5096	2.5144	3.8903	3.0757
Cl4	2.8157	1.8328	3.5782		3.7652	2.9636	2.3987	2.4034
H5	1.1043	2.1585	2.5096	3.7652		1.7858	2.4463	2.5619
H6	1.1028	2.1829	2.5144	2.9636	1.7858		2.5372	3.1086
H7	2.1882	1.1049	3.8903	2.3987	2.4463	2.5372		1.8019
H8	2.2099	1.1041	3.0757	2.4034	2.5619	3.1086	1.8019

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	112.252	C1	C2	H7	109.656
C1	C2	H8	111.409	C2	C1	Br3	113.806
C2	C1	Cl4	37.046	C2	C1	H6	109.376
Br3	C1	H5	108.816	Br3	C1	H6	109.237
Cl4	C2	H7	106.843	Cl4	C2	H8	107.217
H5	C1	H6	108.023	H7	C2	H8	109.312

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.186
2	C	-0.100
3	Br	0.004
4	Cl	-0.153
5	H	0.102
6	H	0.107
7	H	0.112
8	H	0.114

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

	x	y	z	Total
	-0.274	2.774	0.226	2.797
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.868	2.896	0.717
y	2.896	-38.095	-0.019
z	0.717	-0.019	-39.508

Traceless
	x	y	z
x	-6.066	2.896	0.717
y	2.896	4.093	-0.019
z	0.717	-0.019	1.973

Polar
3z²-r²	3.946
x²-y²	-6.773
xy	2.896
xz	0.717
yz	-0.019

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

	x	y	z
x	3.550	0.227	-0.417
y	0.227	3.541	0.038
z	-0.417	0.038	1.838

<r²> (average value of r²) Å²

<r²>	223.947
(<r²>)^1/2	14.965

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

using model chemistry: wB97X-D/STO-3G

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: wB97X-D/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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