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 PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-3112.529682
Energy at 298.15K
HF Energy	-3112.529682
Nuclear repulsion energy	289.865437

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 PBE1PBE/cc-pVTZ

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'	3124	3002	6.84	31.21	0.04	0.08
2	A'	3110	2989	2.37	142.89	0.04	0.08
3	A'	1486	1428	3.46	5.99	0.75	0.86
4	A'	1480	1422	5.30	3.94	0.75	0.86
5	A'	1312	1260	1.12	14.44	0.57	0.72
6	A'	1223	1176	35.32	2.44	0.39	0.56
7	A'	1086	1044	1.15	5.84	0.75	0.85
8	A'	760	730	28.12	44.47	0.27	0.43
9	A'	663	637	53.76	14.49	0.23	0.38
10	A'	251	241	0.84	3.94	0.30	0.46
11	A'	192	185	7.05	0.15	0.32	0.49
12	A"	3196	3071	0.52	7.40	0.75	0.86
13	A"	3168	3044	0.37	79.21	0.75	0.86
14	A"	1290	1240	0.02	2.97	0.75	0.86
15	A"	1125	1081	2.10	0.06	0.75	0.86
16	A"	975	937	0.22	3.22	0.75	0.86
17	A"	766	736	3.79	0.01	0.75	0.86
18	A"	111	106	5.54	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12658.6 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 12165.0 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 PBE1PBE/cc-pVTZ

A	B	C
0.96694	0.03301	0.03231

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.640	0.000
C2	1.229	-0.227	0.000
Br3	-1.583	-0.491	0.000
Cl4	2.682	0.818	0.000
H5	-0.059	1.261	0.890
H6	-0.059	1.261	-0.890
H7	1.279	-0.853	0.888
H8	1.279	-0.853	-0.888

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5037	1.9456	2.6877	1.0865	1.0865	2.1570	2.1570
C2	1.5037		2.8238	1.7901	2.1595	2.1595	1.0874	1.0874
Br3	1.9456	2.8238		4.4611	2.4866	2.4866	3.0183	3.0183
Cl4	2.6877	1.7901	4.4611		2.9155	2.9155	2.3552	2.3552
H5	1.0865	2.1595	2.4866	2.9155		1.7794	2.5015	3.0688
H6	1.0865	2.1595	2.4866	2.9155	1.7794		3.0688	2.5015
H7	2.1570	1.0874	3.0183	2.3552	2.5015	3.0688		1.7760
H8	2.1570	1.0874	3.0183	2.3552	3.0688	2.5015	1.7760

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	109.060	C1	C2	H7	111.701
C1	C2	H8	111.701	C2	C1	Br3	109.229
C2	C1	Cl4	39.014	C2	C1	H6	111.957
Br3	C1	H5	106.736	Br3	C1	H6	106.736
Cl4	C2	H7	107.343	Cl4	C2	H8	107.343
H5	C1	H6	109.951	H7	C2	H8	109.500

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.163
2	C	-0.119
3	Br	-0.123
4	Cl	-0.162
5	H	0.141
6	H	0.141
7	H	0.143
8	H	0.143

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

	x	y	z	Total
	-0.035	-0.010	0.000	0.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.920	-2.209	0.000
y	-2.209	-43.299	0.000
z	0.000	0.000	-43.409

Traceless
	x	y	z
x	-6.566	-2.209	0.000
y	-2.209	3.365	0.000
z	0.000	0.000	3.201

Polar
3z²-r²	6.402
x²-y²	-6.620
xy	-2.209
xz	0.000
yz	0.000

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

	x	y	z
x	11.296	1.939	0.000
y	1.939	7.332	0.000
z	0.000	0.000	5.966

<r²> (average value of r²) Å²

<r²>	281.122
(<r²>)^1/2	16.767

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-3112.526902
Energy at 298.15K
HF Energy	-3112.526902
Nuclear repulsion energy	305.789566

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 PBE1PBE/cc-pVTZ

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	3173	3049	1.02	37.79	0.75	0.86
2	A	3150	3027	1.05	79.96	0.75	0.86
3	A	3103	2982	11.03	170.47	0.03	0.06
4	A	3085	2964	8.70	113.59	0.17	0.30
5	A	1464	1407	5.07	5.78	0.75	0.86
6	A	1456	1400	10.07	7.91	0.74	0.85
7	A	1330	1278	17.39	1.82	0.73	0.84
8	A	1290	1240	44.30	2.54	0.46	0.63
9	A	1212	1165	1.90	8.04	0.72	0.84
10	A	1146	1101	1.11	3.10	0.73	0.84
11	A	1055	1014	2.16	1.67	0.70	0.82
12	A	937	901	9.09	4.52	0.35	0.52
13	A	874	840	21.32	1.59	0.75	0.86
14	A	694	667	18.08	7.84	0.36	0.53
15	A	594	571	10.45	14.88	0.16	0.27
16	A	387	372	6.90	1.91	0.72	0.84
17	A	242	233	1.25	1.29	0.45	0.62
18	A	97	93	0.54	1.38	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 12643.9 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 12150.8 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 PBE1PBE/cc-pVTZ

A	B	C
0.29926	0.04960	0.04442

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	1.094	-0.382
C2	1.278	0.894	0.400
Br3	-1.351	-0.224	0.036
Cl4	2.163	-0.573	-0.086
H5	-0.424	2.062	-0.137
H6	0.184	1.031	-1.453
H7	1.946	1.737	0.219
H8	1.083	0.815	1.468

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5028	1.9402	2.7390	1.0891	1.0871	2.1266	2.1559
C2	1.5028		2.8802	1.7812	2.1332	2.1566	1.0909	1.0880
Br3	1.9402	2.8802		3.5343	2.4727	2.4791	3.8409	3.0090
Cl4	2.7390	1.7812	3.5343		3.6937	2.8914	2.3402	2.3471
H5	1.0891	2.1332	2.4727	3.6937		1.7792	2.4190	2.5300
H6	1.0871	2.1566	2.4791	2.8914	1.7792		2.5302	3.0635
H7	2.1266	1.0909	3.8409	2.3402	2.4190	2.5302		1.7760
H8	2.1559	1.0880	3.0090	2.3471	2.5300	3.0635	1.7760

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	112.759	C1	C2	H7	109.120
C1	C2	H8	111.640	C2	C1	Br3	112.937
C2	C1	Cl4	36.847	C2	C1	H6	111.748
Br3	C1	H5	105.979	Br3	C1	H6	106.526
Cl4	C2	H7	106.656	Cl4	C2	H8	107.298
H5	C1	H6	109.687	H7	C2	H8	109.198

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.166
2	C	-0.126
3	Br	-0.107
4	Cl	-0.144
5	H	0.132
6	H	0.137
7	H	0.134
8	H	0.140

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

	x	y	z	Total
	0.388	2.651	0.100	2.681
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.488	2.636	0.427
y	2.636	-40.489	-0.097
z	0.427	-0.097	-43.071

Traceless
	x	y	z
x	-5.708	2.636	0.427
y	2.636	4.790	-0.097
z	0.427	-0.097	0.918

Polar
3z²-r²	1.836
x²-y²	-6.999
xy	2.636
xz	0.427
yz	-0.097

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

	x	y	z
x	9.353	0.280	-0.198
y	0.280	8.076	0.039
z	-0.198	0.039	6.267

<r²> (average value of r²) Å²

<r²>	220.390
(<r²>)^1/2	14.846

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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