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 M06-2X/6-31G**

	hartrees
Energy at 0K	-3110.525956
Energy at 298.15K
HF Energy	-3110.525956
Nuclear repulsion energy	289.334463

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 M06-2X/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'	3153	2997	5.97	28.73	0.07	0.14
2	A'	3141	2985	2.05	129.84	0.08	0.15
3	A'	1507	1432	0.97	16.35	0.75	0.86
4	A'	1500	1425	6.45	2.13	0.74	0.85
5	A'	1339	1272	2.27	12.75	0.59	0.74
6	A'	1244	1182	44.29	1.66	0.45	0.62
7	A'	1090	1036	1.32	7.82	0.75	0.86
8	A'	776	737	31.17	41.69	0.30	0.46
9	A'	673	639	57.07	10.59	0.25	0.40
10	A'	256	243	0.76	4.89	0.33	0.50
11	A'	199	189	7.76	0.12	0.26	0.41
12	A"	3230	3070	0.79	12.04	0.75	0.86
13	A"	3206	3047	0.56	90.71	0.75	0.86
14	A"	1303	1238	0.09	10.37	0.75	0.86
15	A"	1144	1087	2.65	0.29	0.75	0.86
16	A"	986	937	0.11	8.48	0.75	0.86
17	A"	769	731	3.14	0.02	0.75	0.86
18	A"	113	107	6.16	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12813.2 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 12177.6 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 M06-2X/6-31G**

A	B	C
0.95525	0.03292	0.03221

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.652	0.000
C2	1.223	-0.238	0.000
Br3	-1.589	-0.476	0.000
Cl4	2.698	0.786	0.000
H5	-0.051	1.272	0.893
H6	-0.051	1.272	-0.893
H7	1.254	-0.866	0.890
H8	1.254	-0.866	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5127	1.9486	2.7011	1.0882	1.0882	2.1609	2.1609
C2	1.5127		2.8216	1.7954	2.1680	2.1680	1.0894	1.0894
Br3	1.9486	2.8216		4.4683	2.4937	2.4937	3.0043	3.0043
Cl4	2.7011	1.7954	4.4683		2.9307	2.9307	2.3670	2.3670
H5	1.0882	2.1680	2.4937	2.9307		1.7864	2.5045	3.0744
H6	1.0882	2.1680	2.4937	2.9307	1.7864		3.0744	2.5045
H7	2.1609	1.0894	3.0043	2.3670	2.5045	3.0744		1.7798
H8	2.1609	1.0894	3.0043	2.3670	3.0744	2.5045	1.7798

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	109.174	C1	C2	H7	111.249
C1	C2	H8	111.249	C2	C1	Br3	108.553
C2	C1	Cl4	38.890	C2	C1	H6	111.891
Br3	C1	H5	106.958	Br3	C1	H6	106.958
Cl4	C2	H7	107.748	Cl4	C2	H8	107.748
H5	C1	H6	110.326	H7	C2	H8	109.544

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.250
2	C	-0.329
3	Br	-0.130
4	Cl	-0.064
5	H	0.192
6	H	0.192
7	H	0.195
8	H	0.195

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

	x	y	z	Total
	-0.154	-0.034	0.000	0.157
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.398	-2.276	0.000
y	-2.276	-43.073	0.000
z	0.000	0.000	-43.335

Traceless
	x	y	z
x	-7.194	-2.276	0.000
y	-2.276	3.793	0.000
z	0.000	0.000	3.400

Polar
3z²-r²	6.801
x²-y²	-7.325
xy	-2.276
xz	0.000
yz	0.000

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

	x	y	z
x	9.834	1.886	0.000
y	1.886	6.322	0.000
z	0.000	0.000	5.214

<r²> (average value of r²) Å²

<r²>	281.904
(<r²>)^1/2	16.790

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-3110.523914
Energy at 298.15K
HF Energy	-3110.523914
Nuclear repulsion energy	306.865701

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 M06-2X/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	3210	3051	0.83	48.41	0.75	0.86
2	A	3188	3030	1.30	87.05	0.74	0.85
3	A	3136	2981	8.17	135.49	0.06	0.12
4	A	3119	2965	8.78	111.44	0.18	0.30
5	A	1488	1414	2.07	8.33	0.71	0.83
6	A	1478	1404	9.77	16.48	0.75	0.86
7	A	1352	1285	24.42	3.78	0.75	0.85
8	A	1308	1243	45.43	1.19	0.56	0.71
9	A	1229	1168	2.58	17.11	0.74	0.85
10	A	1160	1103	1.72	6.29	0.73	0.85
11	A	1059	1006	1.47	4.35	0.75	0.86
12	A	950	903	8.81	6.28	0.45	0.62
13	A	882	838	19.92	1.69	0.71	0.83
14	A	700	665	19.22	10.31	0.40	0.57
15	A	601	571	13.08	15.29	0.20	0.33
16	A	395	376	7.99	2.44	0.72	0.83
17	A	248	236	1.17	0.95	0.34	0.50
18	A	108	103	0.58	1.22	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12805.4 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 12170.2 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 M06-2X/6-31G**

A	B	C
0.28959	0.05096	0.04530

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	1.120	-0.383
C2	1.278	0.909	0.402
Br3	-1.333	-0.227	0.036
Cl4	2.129	-0.585	-0.088
H5	-0.439	2.082	-0.122
H6	0.176	1.067	-1.456
H7	1.961	1.741	0.218
H8	1.072	0.834	1.470

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5118	1.9432	2.7411	1.0902	1.0887	2.1401	2.1579
C2	1.5118		2.8704	1.7876	2.1443	2.1661	1.0921	1.0899
Br3	1.9432	2.8704		3.4819	2.4812	2.4857	3.8412	2.9943
Cl4	2.7411	1.7876	3.4819		3.7024	2.9008	2.3518	2.3571
H5	1.0902	2.1443	2.4812	3.7024		1.7862	2.4481	2.5246
H6	1.0887	2.1661	2.4857	2.9008	1.7862		2.5386	3.0690
H7	2.1401	1.0921	3.8412	2.3518	2.4481	2.5386		1.7827
H8	2.1579	1.0899	2.9943	2.3571	2.5246	3.0690	1.7827

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	112.093	C1	C2	H7	109.493
C1	C2	H8	111.044	C2	C1	Br3	111.755
C2	C1	Cl4	37.175	C2	C1	H6	111.775
Br3	C1	H5	106.343	Br3	C1	H6	106.717
Cl4	C2	H7	107.019	Cl4	C2	H8	107.512
H5	C1	H6	110.124	H7	C2	H8	109.566

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.256
2	C	-0.326
3	Br	-0.117
4	Cl	-0.052
5	H	0.182
6	H	0.192
7	H	0.183
8	H	0.194

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

	x	y	z	Total
	0.342	2.818	0.116	2.841
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.418	2.860	0.470
y	2.860	-40.229	-0.132
z	0.470	-0.132	-42.940

Traceless
	x	y	z
x	-5.834	2.860	0.470
y	2.860	4.951	-0.132
z	0.470	-0.132	0.883

Polar
3z²-r²	1.766
x²-y²	-7.190
xy	2.860
xz	0.470
yz	-0.132

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

	x	y	z
x	7.980	0.195	-0.309
y	0.195	7.249	0.085
z	-0.309	0.085	5.385

<r²> (average value of r²) Å²

<r²>	217.070
(<r²>)^1/2	14.733

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

using model chemistry: M06-2X/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: M06-2X/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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