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 BLYP/6-311G**

	hartrees
Energy at 0K	-3112.956672
Energy at 298.15K
HF Energy	-3112.956672
Nuclear repulsion energy	282.720289

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 BLYP/6-311G**

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'	3041	3029	9.19	19.82	0.05	0.10
2	A'	3030	3018	1.95	154.26	0.06	0.12
3	A'	1453	1448	0.59	12.71	0.75	0.85
4	A'	1451	1445	4.98	1.33	0.75	0.86
5	A'	1273	1268	3.86	20.26	0.59	0.74
6	A'	1193	1188	45.31	4.38	0.49	0.66
7	A'	1021	1017	0.80	14.03	0.70	0.82
8	A'	659	656	28.49	92.43	0.30	0.46
9	A'	576	573	77.71	13.75	0.25	0.40
10	A'	230	229	1.03	6.57	0.38	0.55
11	A'	184	183	8.37	0.32	0.33	0.50
12	A"	3112	3100	3.28	5.38	0.75	0.86
13	A"	3086	3074	0.60	97.34	0.75	0.86
14	A"	1256	1251	0.18	3.88	0.75	0.86
15	A"	1089	1085	3.84	0.15	0.75	0.86
16	A"	941	937	0.08	6.41	0.75	0.86
17	A"	754	751	5.00	0.02	0.75	0.86
18	A"	107	106	5.59	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12226.5 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 12178.9 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 BLYP/6-311G**

A	B	C
0.94062	0.03129	0.03064

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.657	0.000
C2	1.252	-0.203	0.000
Br3	-1.614	-0.541	0.000
Cl4	2.736	0.902	0.000
H5	-0.087	1.272	0.899
H6	-0.087	1.272	-0.899
H7	1.330	-0.823	0.898
H8	1.330	-0.823	-0.898

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5191	2.0110	2.7468	1.0925	1.0925	2.1830	2.1830
C2	1.5191		2.8860	1.8505	2.1855	2.1855	1.0932	1.0932
Br3	2.0110	2.8860		4.5835	2.5362	2.5362	3.0913	3.0913
Cl4	2.7468	1.8505	4.5835		2.9853	2.9853	2.3988	2.3988
H5	1.0925	2.1855	2.5362	2.9853		1.7979	2.5290	3.1021
H6	1.0925	2.1855	2.5362	2.9853	1.7979		3.1021	2.5290
H7	2.1830	1.0932	3.0913	2.3988	2.5290	3.1021		1.7951
H8	2.1830	1.0932	3.0913	2.3988	3.1021	2.5290	1.7951

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	108.812	C1	C2	H7	112.347
C1	C2	H8	112.347	C2	C1	Br3	108.881
C2	C1	Cl4	39.621	C2	C1	H6	112.595
Br3	C1	H5	105.777	Br3	C1	H6	105.777
Cl4	C2	H7	106.290	Cl4	C2	H8	106.290
H5	C1	H6	110.735	H7	C2	H8	110.376

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.277
2	C	-0.273
3	Br	-0.069
4	Cl	-0.107
5	H	0.180
6	H	0.180
7	H	0.183
8	H	0.183

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

	x	y	z	Total
	-0.247	-0.093	0.000	0.264
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.339	-2.585	0.000
y	-2.585	-44.287	0.000
z	0.000	0.000	-44.324

Traceless
	x	y	z
x	-7.034	-2.585	0.000
y	-2.585	3.545	0.000
z	0.000	0.000	3.489

Polar
3z²-r²	6.977
x²-y²	-7.053
xy	-2.585
xz	0.000
yz	0.000

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

	x	y	z
x	11.713	2.592	0.000
y	2.592	6.848	0.000
z	0.000	0.000	5.058

<r²> (average value of r²) Å²

<r²>	295.311
(<r²>)^1/2	17.185

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-3112.953188
Energy at 298.15K
HF Energy	-3112.953188
Nuclear repulsion energy	297.617566

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 BLYP/6-311G**

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	3071	3.38	40.07	0.75	0.86
2	A	3061	3049	1.74	95.63	0.74	0.85
3	A	3013	3001	12.53	188.61	0.04	0.08
4	A	2993	2981	9.49	137.72	0.23	0.37
5	A	1429	1424	1.80	5.39	0.72	0.84
6	A	1424	1418	9.34	13.68	0.74	0.85
7	A	1295	1290	26.87	4.67	0.74	0.85
8	A	1252	1248	55.28	2.70	0.57	0.73
9	A	1167	1162	5.29	15.61	0.75	0.86
10	A	1108	1104	2.45	5.69	0.74	0.85
11	A	999	995	1.75	3.01	0.64	0.78
12	A	895	891	10.88	9.06	0.43	0.60
13	A	838	835	24.89	1.78	0.74	0.85
14	A	615	613	29.43	10.96	0.44	0.61
15	A	524	521	13.38	15.79	0.20	0.33
16	A	367	365	9.24	3.40	0.71	0.83
17	A	233	232	1.50	2.07	0.47	0.64
18	A	92	91	0.52	2.24	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12192.8 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 12145.2 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 BLYP/6-311G**

A	B	C
0.28986	0.04639	0.04170

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.025	1.112	-0.390
C2	1.301	0.914	0.409
Br3	-1.398	-0.228	0.036
Cl4	2.243	-0.581	-0.086
H5	-0.417	2.085	-0.144
H6	0.193	1.036	-1.468
H7	1.974	1.762	0.229
H8	1.107	0.819	1.482

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5188	2.0007	2.8067	1.0962	1.0933	2.1461	2.1818
C2	1.5188		2.9547	1.8348	2.1515	2.1835	1.0981	1.0941
Br3	2.0007	2.9547		3.6604	2.5185	2.5280	3.9209	3.0762
Cl4	2.8067	1.8348	3.6604		3.7660	2.9546	2.3799	2.3892
H5	1.0962	2.1515	2.5185	3.7660		1.7949	2.4414	2.5628
H6	1.0933	2.1835	2.5280	2.9546	1.7949		2.5654	3.0957
H7	2.1461	1.0981	3.9209	2.3799	2.4414	2.5654		1.7920
H8	2.1818	1.0941	3.0762	2.3892	2.5628	3.0957	1.7920

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	113.297	C1	C2	H7	109.136
C1	C2	H8	112.214	C2	C1	Br3	113.475
C2	C1	Cl4	36.901	C2	C1	H6	112.401
Br3	C1	H5	105.043	Br3	C1	H6	105.820
Cl4	C2	H7	105.718	Cl4	C2	H8	106.565
H5	C1	H6	110.127	H7	C2	H8	109.667

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.278
2	C	-0.266
3	Br	-0.057
4	Cl	-0.093
5	H	0.164
6	H	0.180
7	H	0.169
8	H	0.182

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

	x	y	z	Total
	0.237	2.790	0.120	2.802
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.751	2.967	0.443
y	2.967	-41.233	-0.096
z	0.443	-0.096	-43.917

Traceless
	x	y	z
x	-6.176	2.967	0.443
y	2.967	5.101	-0.096
z	0.443	-0.096	1.075

Polar
3z²-r²	2.150
x²-y²	-7.518
xy	2.967
xz	0.443
yz	-0.096

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

	x	y	z
x	9.065	0.242	-0.288
y	0.242	7.700	0.082
z	-0.288	0.082	5.438

<r²> (average value of r²) Å²

<r²>	233.029
(<r²>)^1/2	15.265

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

using model chemistry: BLYP/6-311G**

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: BLYP/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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