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 mPW1PW91/6-31G

	hartrees
Energy at 0K	-3110.506400
Energy at 298.15K
HF Energy	-3110.506400
Nuclear repulsion energy	284.168720

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 mPW1PW91/6-31G

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'	3180	3010	5.45	16.44	0.06	0.11
2	A'	3170	3001	0.72	153.94	0.07	0.13
3	A'	1536	1454	3.10	16.27	0.75	0.85
4	A'	1529	1448	13.22	4.22	0.74	0.85
5	A'	1345	1273	2.54	31.79	0.53	0.70
6	A'	1271	1203	32.94	3.86	0.48	0.64
7	A'	1115	1056	1.41	22.77	0.66	0.80
8	A'	702	664	26.73	83.32	0.31	0.47
9	A'	623	589	72.04	9.16	0.33	0.49
10	A'	243	230	1.00	8.06	0.39	0.56
11	A'	192	181	10.43	0.24	0.60	0.75
12	A"	3271	3097	1.31	4.15	0.75	0.86
13	A"	3246	3072	0.22	99.16	0.75	0.86
14	A"	1329	1258	0.02	11.03	0.75	0.86
15	A"	1149	1088	1.83	0.19	0.75	0.86
16	A"	983	930	0.07	16.77	0.75	0.86
17	A"	792	749	7.20	0.20	0.75	0.86
18	A"	111	105	7.76	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12892.5 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 12204.1 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 mPW1PW91/6-31G

A	B	C
0.93877	0.03166	0.03099

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

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.673	0.000
C2	1.207	-0.222	0.000
Br3	-1.609	-0.515	0.000
Cl4	2.746	0.848	0.000
H5	-0.076	1.283	0.896
H6	-0.076	1.283	-0.896
H7	1.270	-0.837	0.894
H8	1.270	-0.837	-0.894

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5023	1.9999	2.7513	1.0867	1.0867	2.1663	2.1663
C2	1.5023		2.8308	1.8743	2.1710	2.1710	1.0873	1.0873
Br3	1.9999	2.8308		4.5630	2.5269	2.5269	3.0314	3.0314
Cl4	2.7513	1.8743	4.5630		2.9925	2.9925	2.4122	2.4122
H5	1.0867	2.1710	2.5269	2.9925		1.7920	2.5117	3.0842
H6	1.0867	2.1710	2.5269	2.9925	1.7920		3.0842	2.5117
H7	2.1663	1.0873	3.0314	2.4122	2.5117	3.0842		1.7877
H8	2.1663	1.0873	3.0314	2.4122	3.0842	2.5117	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	108.643	C1	C2	H7	112.573
C1	C2	H8	112.573	C2	C1	Br3	107.004
C2	C1	Cl4	40.202	C2	C1	H6	112.996
Br3	C1	H5	106.090	Br3	C1	H6	106.090
Cl4	C2	H7	106.003	Cl4	C2	H8	106.003
H5	C1	H6	111.084	H7	C2	H8	110.594

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.542
2	C	-0.465
3	Br	0.025
4	Cl	-0.031
5	H	0.257
6	H	0.257
7	H	0.249
8	H	0.249

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

	x	y	z	Total
	-0.417	-0.151	0.000	0.444
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.570	-3.432	0.000
y	-3.432	-43.405	0.000
z	0.000	0.000	-43.280

Traceless
	x	y	z
x	-9.227	-3.432	0.000
y	-3.432	4.520	0.000
z	0.000	0.000	4.707

Polar
3z²-r²	9.415
x²-y²	-9.165
xy	-3.432
xz	0.000
yz	0.000

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

	x	y	z
x	9.811	2.721	0.000
y	2.721	5.515	0.000
z	0.000	0.000	3.790

<r²> (average value of r²) Å²

<r²>	292.148
(<r²>)^1/2	17.092

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-3110.502829
Energy at 298.15K
HF Energy	-3110.502829
Nuclear repulsion energy	301.413748

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 mPW1PW91/6-31G

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	3241	3068	1.23	37.17	0.75	0.86
2	A	3224	3052	0.41	102.97	0.75	0.86
3	A	3152	2984	10.05	197.73	0.02	0.04
4	A	3142	2974	3.95	82.64	0.39	0.57
5	A	1517	1436	8.89	13.71	0.72	0.83
6	A	1508	1427	13.05	15.98	0.74	0.85
7	A	1366	1293	21.42	5.90	0.71	0.83
8	A	1331	1260	39.35	2.48	0.65	0.79
9	A	1237	1170	1.41	28.65	0.75	0.86
10	A	1172	1110	1.47	10.38	0.74	0.85
11	A	1088	1030	3.07	4.78	0.65	0.79
12	A	956	905	10.02	13.10	0.52	0.69
13	A	882	835	26.22	2.95	0.67	0.80
14	A	642	608	25.79	17.08	0.45	0.62
15	A	562	532	13.65	18.61	0.23	0.38
16	A	385	365	10.46	4.51	0.74	0.85
17	A	244	231	1.59	1.77	0.45	0.62
18	A	93	88	0.78	2.44	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12870.8 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 12183.5 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 mPW1PW91/6-31G

A	B	C
0.27733	0.04916	0.04364

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

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	1.143	-0.395
C2	1.263	0.947	0.412
Br3	-1.355	-0.235	0.036
Cl4	2.178	-0.594	-0.086
H5	-0.452	2.099	-0.149
H6	0.186	1.069	-1.465
H7	1.962	1.766	0.240
H8	1.058	0.845	1.476

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5009	1.9890	2.7940	1.0902	1.0874	2.1429	2.1637
C2	1.5009		2.8971	1.8610	2.1404	2.1675	1.0907	1.0879
Br3	1.9890	2.8971		3.5540	2.5091	2.5164	3.8796	3.0106
Cl4	2.7940	1.8610	3.5540		3.7650	2.9387	2.3927	2.4014
H5	1.0902	2.1404	2.5091	3.7650		1.7890	2.4679	2.5482
H6	1.0874	2.1675	2.5164	2.9387	1.7890		2.5586	3.0758
H7	2.1429	1.0907	3.8796	2.3927	2.4679	2.5586		1.7871
H8	2.1637	1.0879	3.0106	2.4014	2.5482	3.0758	1.7871

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	111.972	C1	C2	H7	110.555
C1	C2	H8	112.409	C2	C1	Br3	111.459
C2	C1	Cl4	38.148	C2	C1	H6	112.765
Br3	C1	H5	105.394	Br3	C1	H6	106.021
Cl4	C2	H7	105.313	Cl4	C2	H8	106.050
H5	C1	H6	110.486	H7	C2	H8	110.225

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.550
2	C	-0.469
3	Br	0.039
4	Cl	-0.014
5	H	0.246
6	H	0.258
7	H	0.240
8	H	0.249

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

	x	y	z	Total
	0.190	3.318	0.178	3.328
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.454	3.266	0.692
y	3.266	-40.311	-0.130
z	0.692	-0.130	-42.822

Traceless
	x	y	z
x	-6.888	3.266	0.692
y	3.266	5.328	-0.130
z	0.692	-0.130	1.560

Polar
3z²-r²	3.120
x²-y²	-8.144
xy	3.266
xz	0.692
yz	-0.130

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

	x	y	z
x	7.201	0.404	-0.506
y	0.404	6.647	0.031
z	-0.506	0.031	4.086

<r²> (average value of r²) Å²

<r²>	224.209
(<r²>)^1/2	14.974

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

using model chemistry: mPW1PW91/6-31G

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: mPW1PW91/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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