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 B3LYP/6-311G*

	hartrees
Energy at 0K	-3113.016354
Energy at 298.15K
HF Energy	-3113.016354
Nuclear repulsion energy	286.074528

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 B3LYP/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'	3120	3015	12.51	14.73	0.07	0.13
2	A'	3110	3005	1.92	145.70	0.07	0.14
3	A'	1504	1453	1.59	11.69	0.73	0.84
4	A'	1502	1451	6.04	3.23	0.73	0.85
5	A'	1336	1291	3.54	18.16	0.60	0.75
6	A'	1249	1207	49.99	3.82	0.51	0.67
7	A'	1064	1028	0.95	10.98	0.72	0.84
8	A'	714	690	29.05	68.62	0.30	0.46
9	A'	621	600	71.72	13.04	0.25	0.40
10	A'	243	235	0.92	5.58	0.38	0.55
11	A'	193	186	7.99	0.23	0.32	0.49
12	A"	3192	3084	4.37	3.84	0.75	0.86
13	A"	3167	3060	0.58	97.86	0.75	0.86
14	A"	1309	1265	0.20	5.21	0.75	0.86
15	A"	1146	1107	4.59	0.10	0.75	0.86
16	A"	985	952	0.16	6.55	0.75	0.86
17	A"	776	749	5.30	0.03	0.75	0.86
18	A"	112	109	5.94	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12670.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 12243.4 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 B3LYP/6-311G*

A	B	C
0.95705	0.03206	0.03139

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.647	0.000
C2	1.241	-0.214	0.000
Br3	-1.601	-0.517	0.000
Cl4	2.712	0.861	0.000
H5	-0.072	1.266	0.891
H6	-0.072	1.266	-0.891
H7	1.308	-0.836	0.890
H8	1.308	-0.836	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5110	1.9794	2.7204	1.0866	1.0866	2.1680	2.1680
C2	1.5110		2.8582	1.8219	2.1697	2.1697	1.0871	1.0871
Br3	1.9794	2.8582		4.5276	2.5119	2.5119	3.0580	3.0580
Cl4	2.7204	1.8219	4.5276		2.9503	2.9503	2.3755	2.3755
H5	1.0866	2.1697	2.5119	2.9503		1.7810	2.5136	3.0801
H6	1.0866	2.1697	2.5119	2.9503	1.7810		3.0801	2.5136
H7	2.1680	1.0871	3.0580	2.3755	2.5136	3.0801		1.7791
H8	2.1680	1.0871	3.0580	2.3755	3.0801	2.5136	1.7791

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	109.058	C1	C2	H7	112.082
C1	C2	H8	112.082	C2	C1	Br3	109.209
C2	C1	Cl4	39.273	C2	C1	H6	112.250
Br3	C1	H5	106.354	Br3	C1	H6	106.354
Cl4	C2	H7	106.754	Cl4	C2	H8	106.754
H5	C1	H6	110.077	H7	C2	H8	109.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.491
2	C	-0.471
3	Br	-0.047
4	Cl	-0.090
5	H	0.275
6	H	0.275
7	H	0.275
8	H	0.275

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

	x	y	z	Total
	-0.225	-0.079	0.000	0.239
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.380	-2.517	0.000
y	-2.517	-44.038	0.000
z	0.000	0.000	-44.096

Traceless
	x	y	z
x	-7.313	-2.517	0.000
y	-2.517	3.700	0.000
z	0.000	0.000	3.613

Polar
3z²-r²	7.226
x²-y²	-7.342
xy	-2.517
xz	0.000
yz	0.000

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

	x	y	z
x	10.879	2.384	0.000
y	2.384	6.546	0.000
z	0.000	0.000	4.889

<r²> (average value of r²) Å²

<r²>	288.956
(<r²>)^1/2	16.999

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-3113.013005
Energy at 298.15K
HF Energy	-3113.013005
Nuclear repulsion energy	301.320448

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 B3LYP/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	3165	3058	4.47	37.23	0.75	0.86
2	A	3145	3039	2.05	95.04	0.75	0.86
3	A	3096	2991	16.69	170.92	0.04	0.07
4	A	3078	2974	10.48	108.91	0.25	0.41
5	A	1484	1434	2.36	6.09	0.71	0.83
6	A	1478	1428	10.98	13.16	0.74	0.85
7	A	1353	1308	28.34	4.06	0.75	0.86
8	A	1311	1267	54.18	2.25	0.56	0.71
9	A	1225	1184	5.51	14.83	0.75	0.86
10	A	1160	1121	3.15	5.74	0.74	0.85
11	A	1043	1008	1.28	2.60	0.71	0.83
12	A	936	904	11.17	7.80	0.42	0.60
13	A	875	846	25.88	1.94	0.74	0.85
14	A	657	635	27.48	10.91	0.44	0.61
15	A	559	540	13.57	16.41	0.20	0.34
16	A	383	370	8.29	2.97	0.71	0.83
17	A	242	234	1.35	1.68	0.50	0.67
18	A	97	94	0.57	2.05	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12643.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 12217.3 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 B3LYP/6-311G*

A	B	C
0.29516	0.04773	0.04286

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	1.101	-0.386
C2	1.290	0.903	0.405
Br3	-1.378	-0.226	0.036
Cl4	2.210	-0.576	-0.086
H5	-0.416	2.071	-0.145
H6	0.190	1.034	-1.458
H7	1.957	1.748	0.228
H8	1.096	0.817	1.472

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5105	1.9718	2.7756	1.0897	1.0873	2.1341	2.1669
C2	1.5105		2.9204	1.8099	2.1392	2.1675	1.0913	1.0879
Br3	1.9718	2.9204		3.6069	2.4964	2.5050	3.8803	3.0450
Cl4	2.7756	1.8099	3.6069		3.7288	2.9250	2.3594	2.3681
H5	1.0897	2.1392	2.4964	3.7288		1.7788	2.4236	2.5447
H6	1.0873	2.1675	2.5050	2.9250	1.7788		2.5447	3.0747
H7	2.1341	1.0913	3.8803	2.3594	2.4236	2.5447		1.7767
H8	2.1669	1.0879	3.0450	2.3681	2.5447	3.0747	1.7767

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	113.116	C1	C2	H7	109.150
C1	C2	H8	111.987	C2	C1	Br3	113.327
C2	C1	Cl4	36.850	C2	C1	H6	112.073
Br3	C1	H5	105.611	Br3	C1	H6	106.324
Cl4	C2	H7	106.171	Cl4	C2	H8	106.959
H5	C1	H6	109.591	H7	C2	H8	109.237

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.494
2	C	-0.467
3	Br	-0.035
4	Cl	-0.076
5	H	0.261
6	H	0.276
7	H	0.262
8	H	0.274

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

	x	y	z	Total
	0.253	2.840	0.118	2.854
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.654	2.978	0.419
y	2.978	-41.028	-0.099
z	0.419	-0.099	-43.718

Traceless
	x	y	z
x	-6.281	2.978	0.419
y	2.978	5.158	-0.099
z	0.419	-0.099	1.123

Polar
3z²-r²	2.246
x²-y²	-7.626
xy	2.978
xz	0.419
yz	-0.099

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

	x	y	z
x	8.537	0.254	-0.319
y	0.254	7.418	0.079
z	-0.319	0.079	5.245

<r²> (average value of r²) Å²

<r²>	227.558
(<r²>)^1/2	15.085

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

using model chemistry: B3LYP/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: B3LYP/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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