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 mPW1PW91/3-21G*

	hartrees
Energy at 0K	-3098.498972
Energy at 298.15K
HF Energy	-3098.498972
Nuclear repulsion energy	288.507699

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 mPW1PW91/3-21G*

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'	3153	2994	5.83	3.42	0.09	0.16
2	A'	3143	2985	0.20	135.69	0.08	0.14
3	A'	1541	1463	11.25	7.83	0.75	0.86
4	A'	1536	1459	5.19	14.56	0.75	0.86
5	A'	1351	1283	1.71	12.80	0.55	0.71
6	A'	1277	1213	26.73	1.82	0.44	0.61
7	A'	1053	1000	1.24	8.04	0.75	0.86
8	A'	733	696	13.97	62.65	0.30	0.46
9	A'	676	642	69.38	1.02	0.30	0.46
10	A'	257	244	1.34	4.96	0.35	0.52
11	A'	197	187	7.08	0.15	0.38	0.55
12	A"	3231	3068	0.42	2.05	0.75	0.86
13	A"	3205	3044	0.06	91.24	0.75	0.86
14	A"	1342	1275	0.07	12.23	0.75	0.86
15	A"	1176	1117	2.50	0.11	0.75	0.86
16	A"	992	942	0.06	9.65	0.75	0.86
17	A"	793	753	7.87	0.03	0.75	0.86
18	A"	114	109	5.72	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12885.6 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 12236.2 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 mPW1PW91/3-21G*

A	B	C
0.94372	0.03275	0.03204

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.662	0.000
C2	1.212	-0.254	0.000
Br3	-1.596	-0.462	0.000
Cl4	2.717	0.760	0.000
H5	-0.035	1.280	0.896
H6	-0.035	1.280	-0.896
H7	1.237	-0.876	0.893
H8	1.237	-0.876	-0.893

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5187	1.9519	2.7183	1.0890	1.0890	2.1664	2.1664
C2	1.5187		2.8154	1.8141	2.1700	2.1700	1.0892	1.0892
Br3	1.9519	2.8154		4.4820	2.5048	2.5048	2.9989	2.9989
Cl4	2.7183	1.8141	4.4820		2.9400	2.9400	2.3798	2.3798
H5	1.0890	2.1700	2.5048	2.9400		1.7916	2.5034	3.0770
H6	1.0890	2.1700	2.5048	2.9400	1.7916		3.0770	2.5034
H7	2.1664	1.0892	2.9989	2.3798	2.5034	3.0770		1.7867
H8	2.1664	1.0892	2.9989	2.3798	3.0770	2.5034	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	108.975	C1	C2	H7	111.277
C1	C2	H8	111.277	C2	C1	Br3	107.775
C2	C1	Cl4	39.131	C2	C1	H6	111.580
Br3	C1	H5	107.498	Br3	C1	H6	107.498
Cl4	C2	H7	107.470	Cl4	C2	H8	107.470
H5	C1	H6	110.691	H7	C2	H8	110.214

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.497
2	C	-0.547
3	Br	-0.052
4	Cl	-0.049
5	H	0.284
6	H	0.284
7	H	0.288
8	H	0.288

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

	x	y	z	Total
	-0.463	-0.166	0.000	0.492
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.213	-2.091	0.000
y	-2.091	-42.688	0.000
z	0.000	0.000	-43.116

Traceless
	x	y	z
x	-7.311	-2.091	0.000
y	-2.091	3.976	0.000
z	0.000	0.000	3.335

Polar
3z²-r²	6.670
x²-y²	-7.524
xy	-2.091
xz	0.000
yz	0.000

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

	x	y	z
x	9.542	1.952	0.000
y	1.952	5.770	0.000
z	0.000	0.000	4.631

<r²> (average value of r²) Å²

<r²>	283.084
(<r²>)^1/2	16.825

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-3098.496023
Energy at 298.15K
HF Energy	-3098.496023
Nuclear repulsion energy	306.686054

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 mPW1PW91/3-21G*

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	3205	3044	0.82	31.21	0.75	0.86
2	A	3187	3026	0.30	92.11	0.75	0.86
3	A	3129	2972	9.54	154.17	0.03	0.06
4	A	3118	2960	4.37	76.90	0.35	0.52
5	A	1526	1449	17.80	18.66	0.74	0.85
6	A	1519	1442	4.67	9.98	0.72	0.84
7	A	1372	1303	16.36	4.52	0.75	0.86
8	A	1345	1277	28.00	2.41	0.70	0.82
9	A	1245	1183	2.63	19.86	0.75	0.85
10	A	1197	1137	1.77	7.55	0.74	0.85
11	A	1039	987	2.06	3.18	0.75	0.86
12	A	956	908	11.91	6.84	0.50	0.67
13	A	888	844	24.77	1.48	0.72	0.84
14	A	672	638	19.39	10.78	0.47	0.64
15	A	613	582	8.52	14.54	0.17	0.30
16	A	399	379	7.12	2.78	0.75	0.85
17	A	246	233	1.28	0.94	0.37	0.54
18	A	100	95	0.54	1.25	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12878.1 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 12229.0 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 mPW1PW91/3-21G*

A	B	C
0.28374	0.05137	0.04549

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.133	-0.386
C2	1.275	0.923	0.404
Br3	-1.326	-0.230	0.037
Cl4	2.120	-0.591	-0.088
H5	-0.448	2.095	-0.122
H6	0.180	1.083	-1.459
H7	1.967	1.747	0.216
H8	1.067	0.848	1.472

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5179	1.9455	2.7515	1.0920	1.0896	2.1502	2.1632
C2	1.5179		2.8690	1.8025	2.1493	2.1670	1.0927	1.0898
Br3	1.9455	2.8690		3.4672	2.4907	2.4958	3.8454	2.9920
Cl4	2.7515	1.8025	3.4672		3.7162	2.9058	2.3632	2.3692
H5	1.0920	2.1493	2.4907	3.7162		1.7901	2.4629	2.5282
H6	1.0896	2.1670	2.4958	2.9058	1.7901		2.5374	3.0708
H7	2.1502	1.0927	3.8454	2.3632	2.4629	2.5374		1.7873
H8	2.1632	1.0898	2.9920	2.3692	2.5282	3.0708	1.7873

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	111.638	C1	C2	H7	109.829
C1	C2	H8	111.039	C2	C1	Br3	111.262
C2	C1	Cl4	37.513	C2	C1	H6	111.358
Br3	C1	H5	106.771	Br3	C1	H6	107.243
Cl4	C2	H7	106.844	Cl4	C2	H8	107.419
H5	C1	H6	110.278	H7	C2	H8	109.958

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.502
2	C	-0.547
3	Br	-0.042
4	Cl	-0.033
5	H	0.275
6	H	0.284
7	H	0.278
8	H	0.288

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

	x	y	z	Total
	0.126	2.772	0.157	2.779
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.003	3.041	0.425
y	3.041	-39.916	-0.131
z	0.425	-0.131	-42.693

Traceless
	x	y	z
x	-5.699	3.041	0.425
y	3.041	4.932	-0.131
z	0.425	-0.131	0.766

Polar
3z²-r²	1.533
x²-y²	-7.087
xy	3.041
xz	0.425
yz	-0.131

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

	x	y	z
x	7.405	0.204	-0.326
y	0.204	6.789	0.077
z	-0.326	0.077	4.821

<r²> (average value of r²) Å²

<r²>	216.283
(<r²>)^1/2	14.707

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

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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