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	-3110.359320
Energy at 298.15K
HF Energy	-3110.359320
Nuclear repulsion energy	284.731728

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'	3184	3184	3.09	15.95	0.06	0.12
2	A'	3174	3174	0.47	155.14	0.08	0.15
3	A'	1535	1535	3.59	17.05	0.75	0.86
4	A'	1529	1529	12.36	5.56	0.75	0.86
5	A'	1352	1352	1.95	29.53	0.53	0.69
6	A'	1276	1276	35.48	2.73	0.51	0.67
7	A'	1115	1115	1.13	20.37	0.69	0.82
8	A'	719	719	22.09	72.08	0.31	0.48
9	A'	638	638	72.03	7.19	0.34	0.51
10	A'	247	247	0.71	8.33	0.39	0.56
11	A'	198	198	10.11	0.15	0.61	0.76
12	A"	3268	3268	0.58	5.28	0.75	0.86
13	A"	3245	3245	0.19	100.94	0.75	0.86
14	A"	1327	1327	0.02	12.62	0.75	0.86
15	A"	1150	1150	2.01	0.17	0.75	0.86
16	A"	986	986	0.10	17.76	0.75	0.86
17	A"	790	790	5.77	0.18	0.75	0.86
18	A"	111	111	8.13	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12921.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12921.4 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 M06-2X/6-31G

A	B	C
0.93773	0.03181	0.03114

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	0.671	0.000
C2	1.209	-0.227	0.000
Br3	-1.606	-0.510	0.000
Cl4	2.740	0.841	0.000
H5	-0.068	1.282	0.896
H6	-0.068	1.282	-0.896
H7	1.265	-0.844	0.894
H8	1.265	-0.844	-0.894

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5061	1.9934	2.7451	1.0866	1.0866	2.1664	2.1664
C2	1.5061		2.8295	1.8668	2.1707	2.1707	1.0873	1.0873
Br3	1.9934	2.8295		4.5513	2.5255	2.5255	3.0258	3.0258
Cl4	2.7451	1.8668	4.5513		2.9804	2.9804	2.4110	2.4110
H5	1.0866	2.1707	2.5255	2.9804		1.7916	2.5094	3.0822
H6	1.0866	2.1707	2.5255	2.9804	1.7916		3.0822	2.5094
H7	2.1664	1.0873	3.0258	2.4110	2.5094	3.0822		1.7877
H8	2.1664	1.0873	3.0258	2.4110	3.0822	2.5094	1.7877

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	108.480	C1	C2	H7	112.300
C1	C2	H8	112.300	C2	C1	Br3	107.083
C2	C1	Cl4	40.164	C2	C1	H6	112.697
Br3	C1	H5	106.405	Br3	C1	H6	106.405
Cl4	C2	H7	106.397	Cl4	C2	H8	106.397
H5	C1	H6	111.061	H7	C2	H8	110.591

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.517
2	C	-0.437
3	Br	0.021
4	Cl	-0.029
5	H	0.245
6	H	0.245
7	H	0.236
8	H	0.236

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

	x	y	z	Total
	-0.319	-0.111	0.000	0.338
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.057	-3.483	0.000
y	-3.483	-43.763	0.000
z	0.000	0.000	-43.589

Traceless
	x	y	z
x	-9.381	-3.483	0.000
y	-3.483	4.560	0.000
z	0.000	0.000	4.821

Polar
3z²-r²	9.641
x²-y²	-9.294
xy	-3.483
xz	0.000
yz	0.000

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

	x	y	z
x	9.523	2.689	0.000
y	2.689	5.514	0.000
z	0.000	0.000	3.828

<r²> (average value of r²) Å²

<r²>	291.184
(<r²>)^1/2	17.064

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-3110.356685
Energy at 298.15K
HF Energy	-3110.356685
Nuclear repulsion energy	302.890119

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	3242	3242	0.54	41.21	0.75	0.86
2	A	3226	3226	0.27	102.28	0.75	0.85
3	A	3161	3161	6.25	176.38	0.04	0.07
4	A	3152	3152	3.59	90.69	0.29	0.45
5	A	1518	1518	8.54	14.42	0.73	0.84
6	A	1508	1508	12.18	16.57	0.74	0.85
7	A	1368	1368	20.92	5.53	0.71	0.83
8	A	1335	1335	37.47	2.19	0.69	0.82
9	A	1239	1239	1.06	28.29	0.75	0.86
10	A	1171	1171	1.42	10.93	0.74	0.85
11	A	1087	1087	2.42	5.20	0.71	0.83
12	A	961	961	9.06	12.75	0.54	0.70
13	A	887	887	23.19	2.75	0.66	0.80
14	A	657	657	23.39	18.22	0.44	0.61
15	A	572	572	15.50	18.71	0.24	0.38
16	A	390	390	10.29	4.58	0.74	0.85
17	A	249	249	1.42	1.59	0.47	0.64
18	A	102	102	0.77	2.40	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12912.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12912.1 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 M06-2X/6-31G

A	B	C
0.27417	0.05022	0.04439

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	0.010	1.153	-0.395
C2	1.263	0.952	0.413
Br3	-1.341	-0.235	0.037
Cl4	2.150	-0.600	-0.087
H5	-0.456	2.106	-0.148
H6	0.189	1.079	-1.465
H7	1.968	1.764	0.236
H8	1.054	0.855	1.476

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5045	1.9845	2.7836	1.0893	1.0872	2.1464	2.1637
C2	1.5045		2.8866	1.8565	2.1449	2.1670	1.0899	1.0879
Br3	1.9845	2.8866		3.5125	2.5098	2.5149	3.8715	3.0001
Cl4	2.7836	1.8565	3.5125		3.7574	2.9266	2.3933	2.4008
H5	1.0893	2.1449	2.5098	3.7574		1.7902	2.4779	2.5461
H6	1.0872	2.1670	2.5149	2.9266	1.7902		2.5548	3.0740
H7	2.1464	1.0899	3.8715	2.3933	2.4779	2.5548		1.7885
H8	2.1637	1.0879	3.0001	2.4008	2.5461	3.0740	1.7885

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	111.404	C1	C2	H7	110.628
C1	C2	H8	112.154	C2	C1	Br3	110.907
C2	C1	Cl4	38.384	C2	C1	H6	112.464
Br3	C1	H5	105.760	Br3	C1	H6	106.206
Cl4	C2	H7	105.674	Cl4	C2	H8	106.297
H5	C1	H6	110.667	H7	C2	H8	110.411

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.524
2	C	-0.443
3	Br	0.036
4	Cl	-0.013
5	H	0.235
6	H	0.245
7	H	0.228
8	H	0.236

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

	x	y	z	Total
	0.270	3.366	0.164	3.381
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.767	3.206	0.705
y	3.206	-40.661	-0.138
z	0.705	-0.138	-43.163

Traceless
	x	y	z
x	-6.855	3.206	0.705
y	3.206	5.304	-0.138
z	0.705	-0.138	1.551

Polar
3z²-r²	3.102
x²-y²	-8.106
xy	3.206
xz	0.705
yz	-0.138

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

	x	y	z
x	7.036	0.403	-0.532
y	0.403	6.707	0.041
z	-0.532	0.041	4.106

<r²> (average value of r²) Å²

<r²>	221.405
(<r²>)^1/2	14.880

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)