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 PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-3109.811668
Energy at 298.15K
HF Energy	-3109.811668
Nuclear repulsion energy	286.652060

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 PBEPBEultrafine/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'	3058	3016	6.71	36.88	0.06	0.11
2	A'	3044	3002	3.02	123.81	0.06	0.12
3	A'	1452	1432	1.42	14.49	0.73	0.84
4	A'	1446	1426	4.82	3.36	0.71	0.83
5	A'	1274	1256	2.87	15.95	0.59	0.74
6	A'	1184	1168	37.44	2.66	0.44	0.61
7	A'	1051	1037	1.30	9.01	0.73	0.84
8	A'	712	702	34.45	61.04	0.30	0.46
9	A'	622	614	58.46	13.66	0.24	0.39
10	A'	241	238	1.03	4.55	0.34	0.51
11	A'	185	183	8.22	0.16	0.29	0.46
12	A"	3136	3093	1.56	13.05	0.75	0.86
13	A"	3107	3065	0.74	86.93	0.75	0.86
14	A"	1253	1236	0.07	8.54	0.75	0.86
15	A"	1090	1075	2.43	0.39	0.75	0.86
16	A"	941	928	0.06	8.61	0.75	0.86
17	A"	747	736	4.53	0.03	0.75	0.86
18	A"	110	108	5.43	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12326.2 cm^-1
Scaled (by 0.9863) 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 PBEPBEultrafine/6-31G**

A	B	C
0.94180	0.03231	0.03162

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

Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.662	0.000
C2	1.228	-0.227	0.000
Br3	-1.600	-0.492	0.000
Cl4	2.719	0.811	0.000
H5	-0.064	1.285	0.901
H6	-0.064	1.285	-0.901
H7	1.269	-0.860	0.897
H8	1.269	-0.860	-0.897

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5162	1.9729	2.7230	1.0973	1.0973	2.1749	2.1749
C2	1.5162		2.8408	1.8162	2.1834	2.1834	1.0987	1.0987
Br3	1.9729	2.8408		4.5113	2.5163	2.5163	3.0280	3.0280
Cl4	2.7230	1.8162	4.5113		2.9630	2.9630	2.3875	2.3875
H5	1.0973	2.1834	2.5163	2.9630		1.8016	2.5253	3.0999
H6	1.0973	2.1834	2.5163	2.9630	1.8016		3.0999	2.5253
H7	2.1749	1.0987	3.0280	2.3875	2.5253	3.0999		1.7939
H8	2.1749	1.0987	3.0280	2.3875	3.0999	2.5253	1.7939

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	109.270	C1	C2	H7	111.561
C1	C2	H8	111.561	C2	C1	Br3	108.307
C2	C1	Cl4	39.021	C2	C1	H6	112.335
Br3	C1	H5	106.575	Br3	C1	H6	106.575
Cl4	C2	H7	107.413	Cl4	C2	H8	107.413
H5	C1	H6	110.354	H7	C2	H8	109.447

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.243
2	C	-0.336
3	Br	-0.116
4	Cl	-0.060
5	H	0.185
6	H	0.185
7	H	0.192
8	H	0.192

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

	x	y	z	Total
	-0.230	-0.066	0.000	0.239
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.764	-2.191	0.000
y	-2.191	-42.849	0.000
z	0.000	0.000	-43.152

Traceless
	x	y	z
x	-6.764	-2.191	0.000
y	-2.191	3.609	0.000
z	0.000	0.000	3.155

Polar
3z²-r²	6.310
x²-y²	-6.916
xy	-2.191
xz	0.000
yz	0.000

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

	x	y	z
x	10.594	2.005	0.000
y	2.005	6.448	0.000
z	0.000	0.000	5.256

<r²> (average value of r²) Å²

<r²>	286.436
(<r²>)^1/2	16.924

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-3109.808949
Energy at 298.15K
HF Energy	-3109.808949
Nuclear repulsion energy	303.179422

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 PBEPBEultrafine/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	3112	3069	1.65	47.24	0.75	0.86
2	A	3086	3043	1.69	86.54	0.75	0.86
3	A	3035	2994	9.19	151.48	0.05	0.10
4	A	3013	2972	9.78	129.95	0.19	0.32
5	A	1429	1409	2.01	7.86	0.65	0.78
6	A	1420	1401	10.26	17.34	0.75	0.86
7	A	1296	1278	24.00	5.95	0.75	0.86
8	A	1249	1232	46.66	1.72	0.56	0.71
9	A	1174	1158	4.11	19.30	0.75	0.86
10	A	1112	1097	1.52	6.50	0.74	0.85
11	A	1017	1003	2.21	4.02	0.66	0.79
12	A	907	895	9.24	7.16	0.44	0.61
13	A	840	829	22.82	1.35	0.73	0.84
14	A	659	650	20.03	8.70	0.40	0.57
15	A	561	553	11.27	13.50	0.19	0.32
16	A	377	372	8.44	2.54	0.72	0.84
17	A	236	233	1.35	1.18	0.32	0.48
18	A	98	96	0.49	1.28	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12309.7 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 12141.1 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 PBEPBEultrafine/6-31G**

A	B	C
0.28752	0.04930	0.04394

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

Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	1.124	-0.381
C2	1.289	0.912	0.399
Br3	-1.355	-0.229	0.036
Cl4	2.168	-0.587	-0.087
H5	-0.435	2.094	-0.112
H6	0.171	1.075	-1.466
H7	1.972	1.757	0.213
H8	1.091	0.838	1.478

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5151	1.9651	2.7711	1.1002	1.0979	2.1479	2.1707
C2	1.5151		2.9028	1.8044	2.1519	2.1806	1.1025	1.0994
Br3	1.9651	2.9028		3.5435	2.5032	2.5070	3.8792	3.0336
Cl4	2.7711	1.8044	3.5435		3.7368	2.9411	2.3707	2.3749
H5	1.1002	2.1519	2.5032	3.7368		1.7998	2.4526	2.5366
H6	1.0979	2.1806	2.5070	2.9411	1.7998		2.5547	3.0934
H7	2.1479	1.1025	3.8792	2.3707	2.4526	2.5547		1.7953
H8	2.1707	1.0994	3.0336	2.3749	2.5366	3.0934	1.7953

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	112.900	C1	C2	H7	109.265
C1	C2	H8	111.256	C2	C1	Br3	112.400
C2	C1	Cl4	36.858	C2	C1	H6	112.143
Br3	C1	H5	106.031	Br3	C1	H6	106.394
Cl4	C2	H7	106.784	Cl4	C2	H8	107.238
H5	C1	H6	109.929	H7	C2	H8	109.245

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.249
2	C	-0.331
3	Br	-0.104
4	Cl	-0.047
5	H	0.175
6	H	0.186
7	H	0.179
8	H	0.191

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

	x	y	z	Total
	0.286	2.703	0.125	2.721
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.029	2.852	0.449
y	2.852	-40.029	-0.122
z	0.449	-0.122	-42.743

Traceless
	x	y	z
x	-5.643	2.852	0.449
y	2.852	4.857	-0.122
z	0.449	-0.122	0.786

Polar
3z²-r²	1.572
x²-y²	-7.000
xy	2.852
xz	0.449
yz	-0.122

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

	x	y	z
x	8.414	0.184	-0.253
y	0.184	7.365	0.084
z	-0.253	0.084	5.453

<r²> (average value of r²) Å²

<r²>	222.460
(<r²>)^1/2	14.915

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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