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 PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-3112.340311
Energy at 298.15K
HF Energy	-3112.340311
Nuclear repulsion energy	287.458068

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 PBEPBE/Def2TZVPP

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'	3040	3003	6.32	40.99	0.04	0.07
2	A'	3024	2987	2.91	144.98	0.04	0.07
3	A'	1438	1420	4.06	4.56	0.75	0.86
4	A'	1432	1415	3.18	4.96	0.75	0.86
5	A'	1257	1241	1.49	16.22	0.54	0.70
6	A'	1174	1160	33.37	3.17	0.39	0.56
7	A'	1047	1034	0.89	6.68	0.75	0.86
8	A'	713	704	28.77	55.80	0.29	0.46
9	A'	621	613	56.04	18.62	0.25	0.40
10	A'	240	237	0.85	4.19	0.31	0.47
11	A'	185	183	7.22	0.25	0.25	0.40
12	A"	3111	3074	0.84	10.13	0.75	0.86
13	A"	3081	3043	0.52	80.94	0.75	0.86
14	A"	1245	1230	0.02	3.47	0.75	0.86
15	A"	1079	1066	2.43	0.05	0.75	0.86
16	A"	936	925	0.16	2.62	0.75	0.86
17	A"	744	735	3.55	0.02	0.75	0.86
18	A"	107	106	4.90	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12236.2 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 12088.2 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 PBEPBE/Def2TZVPP

A	B	C
0.95225	0.03248	0.03179

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.648	0.000
C2	1.239	-0.217	0.000
Br3	-1.592	-0.511	0.000
Cl4	2.695	0.850	0.000
H5	-0.069	1.270	0.897
H6	-0.069	1.270	-0.897
H7	1.296	-0.846	0.895
H8	1.296	-0.846	-0.895

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5108	1.9686	2.7026	1.0938	1.0938	2.1706	2.1706
C2	1.5108		2.8456	1.8049	2.1741	2.1741	1.0951	1.0951
Br3	1.9686	2.8456		4.4972	2.5088	2.5088	3.0416	3.0416
Cl4	2.7026	1.8049	4.4972		2.9364	2.9364	2.3729	2.3729
H5	1.0938	2.1741	2.5088	2.9364		1.7939	2.5181	3.0904
H6	1.0938	2.1741	2.5088	2.9364	1.7939		3.0904	2.5181
H7	2.1706	1.0951	3.0416	2.3729	2.5181	3.0904		1.7894
H8	2.1706	1.0951	3.0416	2.3729	3.0904	2.5181	1.7894

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	108.868	C1	C2	H7	111.815
C1	C2	H8	111.815	C2	C1	Br3	109.025
C2	C1	Cl4	39.195	C2	C1	H6	112.176
Br3	C1	H5	106.482	Br3	C1	H6	106.482
Cl4	C2	H7	107.276	Cl4	C2	H8	107.276
H5	C1	H6	110.170	H7	C2	H8	109.580

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.153
2	C	-0.099
3	Br	-0.131
4	Cl	-0.149
5	H	0.138
6	H	0.138
7	H	0.128
8	H	0.128

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

	x	y	z	Total
	0.009	0.013	0.000	0.016
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.692	-2.079	0.000
y	-2.079	-43.505	0.000
z	0.000	0.000	-43.632

Traceless
	x	y	z
x	-6.124	-2.079	0.000
y	-2.079	3.157	0.000
z	0.000	0.000	2.967

Polar
3z²-r²	5.933
x²-y²	-6.188
xy	-2.079
xz	0.000
yz	0.000

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

	x	y	z
x	12.108	2.001	0.000
y	2.001	7.880	0.000
z	0.000	0.000	6.574

<r²> (average value of r²) Å²

<r²>	285.260
(<r²>)^1/2	16.890

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-3112.337486
Energy at 298.15K
HF Energy	-3112.337486
Nuclear repulsion energy	303.160470

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 PBEPBE/Def2TZVPP

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	3087	3050	1.37	41.80	0.75	0.86
2	A	3060	3023	1.43	82.20	0.75	0.86
3	A	3017	2981	10.24	181.84	0.03	0.07
4	A	2994	2958	9.77	143.70	0.16	0.27
5	A	1413	1396	5.90	7.01	0.74	0.85
6	A	1407	1390	8.10	7.62	0.75	0.86
7	A	1278	1263	16.87	2.56	0.75	0.86
8	A	1238	1223	43.20	2.83	0.41	0.58
9	A	1162	1148	2.72	9.16	0.72	0.84
10	A	1102	1089	1.21	2.84	0.73	0.84
11	A	1014	1002	2.30	1.79	0.63	0.78
12	A	900	889	8.67	4.29	0.29	0.44
13	A	839	829	21.19	1.44	0.75	0.85
14	A	659	651	18.54	7.23	0.38	0.55
15	A	559	553	10.31	14.02	0.17	0.29
16	A	374	369	7.16	2.08	0.70	0.82
17	A	235	232	1.27	1.42	0.38	0.55
18	A	93	92	0.45	1.32	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 12215.9 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 12068.1 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 PBEPBE/Def2TZVPP

A	B	C
0.29475	0.04871	0.04363

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	1.104	-0.382
C2	1.290	0.899	0.402
Br3	-1.364	-0.225	0.036
Cl4	2.182	-0.578	-0.086
H5	-0.423	2.078	-0.131
H6	0.186	1.041	-1.462
H7	1.964	1.748	0.218
H8	1.095	0.821	1.477

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5097	1.9617	2.7590	1.0968	1.0945	2.1373	2.1688
C2	1.5097		2.9057	1.7941	2.1459	2.1708	1.0991	1.0958
Br3	1.9617	2.9057		3.5664	2.4937	2.4998	3.8733	3.0368
Cl4	2.7590	1.7941	3.5664		3.7207	2.9159	2.3564	2.3631
H5	1.0968	2.1459	2.4937	3.7207		1.7930	2.4341	2.5440
H6	1.0945	2.1708	2.4998	2.9159	1.7930		2.5463	3.0846
H7	2.1373	1.0991	3.8733	2.3564	2.4341	2.5463		1.7887
H8	2.1688	1.0958	3.0368	2.3631	2.5440	3.0846	1.7887

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	112.974	C1	C2	H7	109.000
C1	C2	H8	111.707	C2	C1	Br3	113.010
C2	C1	Cl4	36.775	C2	C1	H6	111.949
Br3	C1	H5	105.740	Br3	C1	H6	106.264
Cl4	C2	H7	106.588	Cl4	C2	H8	107.233
H5	C1	H6	109.818	H7	C2	H8	109.157

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.145
2	C	-0.087
3	Br	-0.121
4	Cl	-0.141
5	H	0.127
6	H	0.130
7	H	0.118
8	H	0.119

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

	x	y	z	Total
	0.414	2.534	0.092	2.570
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.529	2.549	0.390
y	2.549	-40.681	-0.087
z	0.390	-0.087	-43.306

Traceless
	x	y	z
x	-5.535	2.549	0.390
y	2.549	4.736	-0.087
z	0.390	-0.087	0.799

Polar
3z²-r²	1.598
x²-y²	-6.847
xy	2.549
xz	0.390
yz	-0.087

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

	x	y	z
x	10.083	0.264	-0.165
y	0.264	8.612	0.038
z	-0.165	0.038	6.840

<r²> (average value of r²) Å²

<r²>	223.917
(<r²>)^1/2	14.964

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

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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