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/3-21G*

	hartrees
Energy at 0K	-3098.334612
Energy at 298.15K
HF Energy	-3098.334612
Nuclear repulsion energy	288.000749

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/3-21G*

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'	3159	2994	4.94	2.46	0.11	0.19
2	A'	3150	2986	0.12	133.61	0.08	0.16
3	A'	1546	1465	10.09	11.08	0.75	0.86
4	A'	1542	1461	8.09	12.42	0.75	0.86
5	A'	1366	1294	1.23	12.17	0.53	0.69
6	A'	1291	1224	25.47	1.50	0.42	0.60
7	A'	1047	992	1.18	7.66	0.75	0.86
8	A'	750	711	12.25	54.67	0.30	0.46
9	A'	687	651	61.68	1.28	0.28	0.44
10	A'	259	246	1.31	5.03	0.35	0.51
11	A'	201	190	6.63	0.20	0.36	0.53
12	A"	3235	3067	0.21	1.56	0.75	0.86
13	A"	3212	3044	0.05	92.06	0.75	0.86
14	A"	1346	1276	0.06	13.32	0.75	0.86
15	A"	1184	1123	2.27	0.11	0.75	0.86
16	A"	997	945	0.07	9.59	0.75	0.86
17	A"	797	755	7.76	0.03	0.75	0.86
18	A"	111	106	5.99	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12939.6 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 12264.2 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/3-21G*

A	B	C
0.94498	0.03259	0.03189

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.657	0.000
C2	1.218	-0.258	0.000
Br3	-1.601	-0.459	0.000
Cl4	2.724	0.757	0.000
H5	-0.032	1.276	0.895
H6	-0.032	1.276	-0.895
H7	1.245	-0.880	0.893
H8	1.245	-0.880	-0.893

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5236	1.9517	2.7255	1.0889	1.0889	2.1701	2.1701
C2	1.5236		2.8266	1.8157	2.1721	2.1721	1.0890	1.0890
Br3	1.9517	2.8266		4.4926	2.5048	2.5048	3.0121	3.0121
Cl4	2.7255	1.8157	4.4926		2.9436	2.9436	2.3805	2.3805
H5	1.0889	2.1721	2.5048	2.9436		1.7904	2.5057	3.0786
H6	1.0889	2.1721	2.5048	2.9436	1.7904		3.0786	2.5057
H7	2.1701	1.0890	3.0121	2.3805	2.5057	3.0786		1.7867
H8	2.1701	1.0890	3.0121	2.3805	3.0786	2.5057	1.7867

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	109.101	C1	C2	H7	111.244
C1	C2	H8	111.244	C2	C1	Br3	108.216
C2	C1	Cl4	39.014	C2	C1	H6	111.406
Br3	C1	H5	107.514	Br3	C1	H6	107.514
Cl4	C2	H7	107.425	Cl4	C2	H8	107.425
H5	C1	H6	110.595	H7	C2	H8	110.244

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.481
2	C	-0.526
3	Br	-0.060
4	Cl	-0.056
5	H	0.279
6	H	0.279
7	H	0.283
8	H	0.283

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

	x	y	z	Total
	-0.462	-0.182	0.000	0.496
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.415	-2.143	0.000
y	-2.143	-42.719	0.000
z	0.000	0.000	-43.123

Traceless
	x	y	z
x	-7.494	-2.143	0.000
y	-2.143	4.050	0.000
z	0.000	0.000	3.444

Polar
3z²-r²	6.888
x²-y²	-7.696
xy	-2.143
xz	0.000
yz	0.000

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

	x	y	z
x	9.335	1.934	0.000
y	1.934	5.754	0.000
z	0.000	0.000	4.641

<r²> (average value of r²) Å²

<r²>	284.329
(<r²>)^1/2	16.862

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-3098.331959
Energy at 298.15K
HF Energy	-3098.331959
Nuclear repulsion energy	305.698054

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/3-21G*

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	3212	3045	0.41	31.03	0.75	0.86
2	A	3197	3030	0.20	92.64	0.75	0.85
3	A	3140	2976	8.46	152.31	0.03	0.06
4	A	3130	2966	3.18	62.03	0.42	0.59
5	A	1534	1454	19.98	19.33	0.74	0.85
6	A	1526	1446	4.76	9.85	0.73	0.85
7	A	1380	1308	15.65	3.98	0.75	0.86
8	A	1355	1284	26.25	2.38	0.68	0.81
9	A	1256	1191	1.84	19.39	0.74	0.85
10	A	1204	1141	1.64	7.53	0.74	0.85
11	A	1038	984	1.98	3.24	0.74	0.85
12	A	960	910	11.81	6.88	0.50	0.66
13	A	895	848	24.06	1.62	0.71	0.83
14	A	684	648	17.14	11.25	0.48	0.65
15	A	619	587	8.02	15.35	0.18	0.30
16	A	404	383	6.68	2.84	0.74	0.85
17	A	248	235	1.28	0.97	0.35	0.52
18	A	100	95	0.61	1.30	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12940.3 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 12264.8 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/3-21G*

A	B	C
0.28467	0.05075	0.04503

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	1.129	-0.387
C2	1.278	0.923	0.405
Br3	-1.334	-0.230	0.037
Cl4	2.135	-0.589	-0.088
H5	-0.446	2.092	-0.126
H6	0.180	1.077	-1.459
H7	1.964	1.751	0.216
H8	1.072	0.847	1.472

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5221	1.9468	2.7609	1.0914	1.0894	2.1514	2.1672
C2	1.5221		2.8786	1.8068	2.1500	2.1693	1.0918	1.0895
Br3	1.9468	2.8786		3.4899	2.4918	2.4977	3.8511	3.0013
Cl4	2.7609	1.8068	3.4899		3.7224	2.9122	2.3657	2.3724
H5	1.0914	2.1500	2.4918	3.7224		1.7888	2.4579	2.5319
H6	1.0894	2.1693	2.4977	2.9122	1.7888		2.5379	3.0729
H7	2.1514	1.0918	3.8511	2.3657	2.4579	2.5379		1.7869
H8	2.1672	1.0895	3.0013	2.3724	2.5319	3.0729	1.7869

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	111.785	C1	C2	H7	109.684
C1	C2	H8	111.077	C2	C1	Br3	111.577
C2	C1	Cl4	37.423	C2	C1	H6	111.253
Br3	C1	H5	106.791	Br3	C1	H6	107.301
Cl4	C2	H7	106.794	Cl4	C2	H8	107.386
H5	C1	H6	110.209	H7	C2	H8	110.002

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.485
2	C	-0.527
3	Br	-0.049
4	Cl	-0.042
5	H	0.270
6	H	0.278
7	H	0.273
8	H	0.283

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

	x	y	z	Total
	0.110	2.812	0.163	2.819
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.169	3.114	0.436
y	3.114	-39.935	-0.133
z	0.436	-0.133	-42.698

Traceless
	x	y	z
x	-5.853	3.114	0.436
y	3.114	4.999	-0.133
z	0.436	-0.133	0.854

Polar
3z²-r²	1.708
x²-y²	-7.234
xy	3.114
xz	0.436
yz	-0.133

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

	x	y	z
x	7.341	0.211	-0.353
y	0.211	6.766	0.075
z	-0.353	0.075	4.819

<r²> (average value of r²) Å²

<r²>	218.091
(<r²>)^1/2	14.768

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

using model chemistry: wB97X-D/3-21G*

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/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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