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/aug-cc-pVTZ

	hartrees
Energy at 0K	-3112.392151
Energy at 298.15K
HF Energy	-3112.392151
Nuclear repulsion energy	287.151836

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/aug-cc-pVTZ

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'	3038	3004	5.38	36.24	0.03	0.05
2	A'	3024	2990	2.22	150.00	0.02	0.05
3	A'	1436	1420	3.27	3.53	0.75	0.86
4	A'	1431	1415	3.81	2.82	0.75	0.86
5	A'	1253	1238	1.48	22.94	0.33	0.49
6	A'	1172	1159	31.97	4.11	0.24	0.39
7	A'	1046	1034	0.95	5.19	0.74	0.85
8	A'	705	698	29.62	67.63	0.25	0.40
9	A'	618	611	58.88	19.52	0.22	0.36
10	A'	239	236	0.85	4.65	0.20	0.34
11	A'	184	182	7.38	0.27	0.16	0.28
12	A"	3108	3073	0.25	7.70	0.75	0.86
13	A"	3079	3045	0.27	74.13	0.75	0.86
14	A"	1244	1230	0.02	2.10	0.75	0.86
15	A"	1078	1066	1.71	0.03	0.75	0.86
16	A"	936	925	0.11	0.89	0.75	0.86
17	A"	743	735	3.25	0.00	0.75	0.86
18	A"	106	105	5.04	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12219.0 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 12082.1 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/aug-cc-pVTZ

A	B	C
0.95072	0.03240	0.03172

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.649	0.000
C2	1.236	-0.218	0.000
Br3	-1.593	-0.511	0.000
Cl4	2.699	0.851	0.000
H5	-0.070	1.270	0.897
H6	-0.070	1.270	-0.897
H7	1.296	-0.845	0.895
H8	1.296	-0.845	-0.895

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5099	1.9707	2.7068	1.0937	1.0937	2.1712	2.1712
C2	1.5099		2.8439	1.8124	2.1742	2.1742	1.0947	1.0947
Br3	1.9707	2.8439		4.5031	2.5097	2.5097	3.0428	3.0428
Cl4	2.7068	1.8124	4.5031		2.9413	2.9413	2.3765	2.3765
H5	1.0937	2.1742	2.5097	2.9413		1.7945	2.5185	3.0913
H6	1.0937	2.1742	2.5097	2.9413	1.7945		3.0913	2.5185
H7	2.1712	1.0947	3.0428	2.3765	2.5185	3.0913		1.7907
H8	2.1712	1.0947	3.0428	2.3765	3.0913	2.5185	1.7907

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	108.786	C1	C2	H7	111.960
C1	C2	H8	111.960	C2	C1	Br3	108.867
C2	C1	Cl4	39.338	C2	C1	H6	112.268
Br3	C1	H5	106.420	Br3	C1	H6	106.420
Cl4	C2	H7	107.071	Cl4	C2	H8	107.071
H5	C1	H6	110.246	H7	C2	H8	109.747

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.350
2	C	-0.144
3	Br	-0.094
4	Cl	-0.260
5	H	0.208
6	H	0.208
7	H	0.216
8	H	0.216

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

	x	y	z	Total
	-0.073	-0.025	0.000	0.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.222	-2.247	0.000
y	-2.247	-43.860	0.000
z	0.000	0.000	-43.925

Traceless
	x	y	z
x	-6.330	-2.247	0.000
y	-2.247	3.214	0.000
z	0.000	0.000	3.116

Polar
3z²-r²	6.232
x²-y²	-6.362
xy	-2.247
xz	0.000
yz	0.000

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

	x	y	z
x	13.286	1.819	0.000
y	1.819	9.057	0.000
z	0.000	0.000	7.895

<r²> (average value of r²) Å²

<r²>	286.077
(<r²>)^1/2	16.914

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-3112.389292
Energy at 298.15K
HF Energy	-3112.389292
Nuclear repulsion energy	302.680260

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/aug-cc-pVTZ

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	3083	3049	0.75	39.56	0.75	0.86
2	A	3059	3024	0.85	77.89	0.75	0.86
3	A	3015	2981	9.97	195.27	0.03	0.06
4	A	2994	2960	8.70	137.03	0.15	0.27
5	A	1411	1395	5.41	5.29	0.74	0.85
6	A	1405	1389	8.92	6.57	0.75	0.85
7	A	1275	1261	15.95	2.49	0.34	0.50
8	A	1236	1223	44.61	4.28	0.30	0.46
9	A	1161	1148	2.19	5.96	0.73	0.85
10	A	1101	1089	0.81	1.32	0.68	0.81
11	A	1013	1002	2.67	1.10	0.52	0.69
12	A	898	888	8.25	4.60	0.18	0.31
13	A	838	828	21.40	1.19	0.75	0.85
14	A	653	646	19.72	8.25	0.24	0.39
15	A	557	551	10.44	16.87	0.11	0.20
16	A	372	368	7.32	1.60	0.69	0.82
17	A	233	231	1.34	1.52	0.20	0.33
18	A	91	90	0.46	0.91	0.63	0.77

Unscaled Zero Point Vibrational Energy (zpe) 12198.2 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 12061.6 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
0.29438	0.04849	0.04345

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	1.104	-0.384
C2	1.287	0.902	0.403
Br3	-1.367	-0.226	0.036
Cl4	2.189	-0.578	-0.086
H5	-0.423	2.077	-0.134
H6	0.185	1.038	-1.463
H7	1.961	1.751	0.220
H8	1.093	0.819	1.478

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5088	1.9636	2.7641	1.0967	1.0944	2.1373	2.1699
C2	1.5088		2.9075	1.8010	2.1438	2.1714	1.0988	1.0954
Br3	1.9636	2.9075		3.5759	2.4944	2.5007	3.8753	3.0375
Cl4	2.7641	1.8010	3.5759		3.7253	2.9194	2.3595	2.3662
H5	1.0967	2.1438	2.4944	3.7253		1.7933	2.4330	2.5460
H6	1.0944	2.1714	2.5007	2.9194	1.7933		2.5484	3.0857
H7	2.1373	1.0988	3.8753	2.3595	2.4330	2.5484		1.7897
H8	2.1699	1.0954	3.0375	2.3662	2.5460	3.0857	1.7897

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	112.961	C1	C2	H7	109.086
C1	C2	H8	111.879	C2	C1	Br3	113.064
C2	C1	Cl4	36.866	C2	C1	H6	112.068
Br3	C1	H5	105.670	Br3	C1	H6	106.213
Cl4	C2	H7	106.385	Cl4	C2	H8	107.028
H5	C1	H6	109.859	H7	C2	H8	109.307

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.356
2	C	-0.144
3	Br	-0.072
4	Cl	-0.224
5	H	0.179
6	H	0.208
7	H	0.183
8	H	0.226

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

	x	y	z	Total
	0.359	2.577	0.101	2.604
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.076	2.660	0.457
y	2.660	-40.924	-0.094
z	0.457	-0.094	-43.602

Traceless
	x	y	z
x	-5.813	2.660	0.457
y	2.660	4.915	-0.094
z	0.457	-0.094	0.898

Polar
3z²-r²	1.796
x²-y²	-7.152
xy	2.660
xz	0.457
yz	-0.094

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

	x	y	z
x	11.341	0.146	-0.111
y	0.146	9.554	0.037
z	-0.111	0.037	8.107

<r²> (average value of r²) Å²

<r²>	224.905
(<r²>)^1/2	14.997

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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