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 mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-3110.698441
Energy at 298.15K
HF Energy	-3110.698441
Nuclear repulsion energy	289.307038

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 mPW1PW91/6-31+G**

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'	3147	2995	6.67	28.43	0.06	0.11
2	A'	3135	2984	2.28	130.78	0.06	0.11
3	A'	1500	1427	0.03	11.23	0.71	0.83
4	A'	1496	1424	8.87	0.01	0.07	0.14
5	A'	1343	1279	1.49	18.55	0.43	0.60
6	A'	1253	1193	45.90	2.46	0.26	0.42
7	A'	1089	1036	1.12	6.81	0.75	0.86
8	A'	763	726	28.69	55.31	0.27	0.43
9	A'	669	636	61.23	13.84	0.22	0.36
10	A'	254	242	0.67	4.68	0.29	0.45
11	A'	190	181	8.19	0.11	0.18	0.30
12	A"	3225	3070	0.23	7.09	0.75	0.86
13	A"	3200	3046	0.36	88.31	0.75	0.86
14	A"	1306	1243	0.09	8.47	0.75	0.86
15	A"	1151	1095	2.77	0.21	0.75	0.86
16	A"	998	950	0.20	4.24	0.75	0.86
17	A"	778	740	3.63	0.01	0.75	0.86
18	A"	139	133	6.01	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12816.4 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 12198.7 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 mPW1PW91/6-31+G**

A	B	C
0.96451	0.03286	0.03216

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.632	0.000
C2	1.236	-0.234	0.000
Br3	-1.587	-0.492	0.000
Cl4	2.685	0.827	0.000
H5	-0.057	1.255	0.891
H6	-0.057	1.255	-0.891
H7	1.288	-0.861	0.889
H8	1.288	-0.861	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5091	1.9444	2.6924	1.0884	1.0884	2.1626	2.1626
C2	1.5091		2.8347	1.7955	2.1638	2.1638	1.0893	1.0893
Br3	1.9444	2.8347		4.4708	2.4865	2.4865	3.0315	3.0315
Cl4	2.6924	1.7955	4.4708		2.9154	2.9154	2.3643	2.3643
H5	1.0884	2.1638	2.4865	2.9154		1.7815	2.5068	3.0745
H6	1.0884	2.1638	2.4865	2.9154	1.7815		3.0745	2.5068
H7	2.1626	1.0893	3.0315	2.3643	2.5068	3.0745		1.7787
H8	2.1626	1.0893	3.0315	2.3643	3.0745	2.5068	1.7787

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	108.813	C1	C2	H7	111.648
C1	C2	H8	111.648	C2	C1	Br3	109.690
C2	C1	Cl4	39.143	C2	C1	H6	111.802
Br3	C1	H5	106.720	Br3	C1	H6	106.720
Cl4	C2	H7	107.549	Cl4	C2	H8	107.549
H5	C1	H6	109.854	H7	C2	H8	109.462

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.354
2	C	-0.424
3	Br	-0.132
4	Cl	0.002
5	H	0.221
6	H	0.221
7	H	0.232
8	H	0.232

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

	x	y	z	Total
	-0.088	-0.058	0.000	0.106
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.669	-2.437	0.000
y	-2.437	-43.581	0.000
z	0.000	0.000	-43.732

Traceless
	x	y	z
x	-7.013	-2.437	0.000
y	-2.437	3.620	0.000
z	0.000	0.000	3.393

Polar
3z²-r²	6.785
x²-y²	-7.089
xy	-2.437
xz	0.000
yz	0.000

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

	x	y	z
x	10.973	1.831	0.000
y	1.831	7.354	0.000
z	0.000	0.000	6.230

<r²> (average value of r²) Å²

<r²>	282.527
(<r²>)^1/2	16.809

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-3110.694823
Energy at 298.15K
HF Energy	-3110.694823
Nuclear repulsion energy	303.500132

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 mPW1PW91/6-31+G**

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	3203	3049	0.35	38.73	0.75	0.86
2	A	3184	3030	0.75	83.58	0.75	0.86
3	A	3127	2976	10.85	159.43	0.04	0.07
4	A	3109	2959	8.75	107.99	0.19	0.32
5	A	1481	1410	1.91	4.84	0.75	0.86
6	A	1476	1405	15.81	12.87	0.73	0.85
7	A	1354	1289	24.59	4.02	0.72	0.83
8	A	1314	1250	54.72	2.36	0.22	0.36
9	A	1237	1178	1.99	11.65	0.71	0.83
10	A	1165	1109	1.98	3.27	0.73	0.84
11	A	1070	1019	1.25	2.43	0.71	0.83
12	A	944	898	10.29	6.89	0.21	0.34
13	A	892	849	23.48	1.58	0.75	0.86
14	A	692	659	22.88	9.12	0.40	0.57
15	A	589	561	12.59	16.05	0.16	0.28
16	A	396	377	7.17	1.95	0.71	0.83
17	A	251	239	1.38	1.78	0.20	0.34
18	A	92	87	0.74	1.06	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12788.0 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 12171.7 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 mPW1PW91/6-31+G**

A	B	C
0.30801	0.04780	0.04324

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	1.066	-0.397
C2	1.270	0.878	0.416
Br3	-1.375	-0.221	0.036
Cl4	2.214	-0.557	-0.086
H5	-0.413	2.046	-0.179
H6	0.206	0.979	-1.465
H7	1.920	1.744	0.268
H8	1.051	0.773	1.478

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5074	1.9430	2.7508	1.0907	1.0888	2.1286	2.1615
C2	1.5074		2.8896	1.7889	2.1333	2.1631	1.0925	1.0896
Br3	1.9430	2.8896		3.6066	2.4722	2.4885	3.8432	2.9918
Cl4	2.7508	1.7889	3.6066		3.6988	2.8792	2.3462	2.3597
H5	1.0907	2.1333	2.4722	3.6988		1.7817	2.3941	2.5508
H6	1.0888	2.1631	2.4885	2.8792	1.7817		2.5544	3.0683
H7	2.1286	1.0925	3.8432	2.3462	2.3941	2.5544		1.7779
H8	2.1615	1.0896	2.9918	2.3597	2.5508	3.0683	1.7779

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	112.856	C1	C2	H7	108.868
C1	C2	H8	111.667	C2	C1	Br3	113.145
C2	C1	Cl4	36.816	C2	C1	H6	111.846
Br3	C1	H5	105.700	Br3	C1	H6	106.927
Cl4	C2	H7	106.513	Cl4	C2	H8	107.630
H5	C1	H6	109.660	H7	C2	H8	109.128

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.333
2	C	-0.404
3	Br	-0.143
4	Cl	0.000
5	H	0.208
6	H	0.221
7	H	0.218
8	H	0.232

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

	x	y	z	Total
	0.335	2.798	0.119	2.821
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.330	2.895	0.477
y	2.895	-40.745	-0.144
z	0.477	-0.144	-43.272

Traceless
	x	y	z
x	-6.322	2.895	0.477
y	2.895	5.056	-0.144
z	0.477	-0.144	1.266

Polar
3z²-r²	2.531
x²-y²	-7.585
xy	2.895
xz	0.477
yz	-0.144

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

	x	y	z
x	9.305	0.169	-0.270
y	0.169	7.930	0.072
z	-0.270	0.072	6.490

<r²> (average value of r²) Å²

<r²>	225.528
(<r²>)^1/2	15.018

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

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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