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 B2PLYP=FULLultrafine/cc-pVTZ

	hartrees
Energy at 0K	-3112.505353
Energy at 298.15K
HF Energy	-3112.223525
Nuclear repulsion energy	288.699059

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 B2PLYP=FULLultrafine/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'	3137	2997	8.07	23.98	0.05	0.09
2	A'	3125	2986	1.96	143.92	0.05	0.09
3	A'	1507	1440	3.93	4.54	0.75	0.86
4	A'	1501	1434	3.25	5.87	0.75	0.85
5	A'	1325	1266	1.38	14.89	0.55	0.71
6	A'	1238	1183	41.34	2.62	0.38	0.55
7	A'	1078	1030	1.03	6.62	0.75	0.85
8	A'	745	711	25.04	48.79	0.28	0.43
9	A'	649	620	56.66	12.71	0.24	0.38
10	A'	249	238	0.84	4.74	0.30	0.46
11	A'	194	186	6.72	0.19	0.32	0.49
12	A"	3204	3061	0.92	5.73	0.75	0.86
13	A"	3178	3036	0.37	78.71	0.75	0.86
14	A"	1305	1247	0.01	2.99	0.75	0.86
15	A"	1136	1085	2.08	0.06	0.75	0.86
16	A"	983	940	0.25	3.42	0.75	0.86
17	A"	774	740	3.07	0.02	0.75	0.86
18	A"	113	108	5.52	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12721.4 cm^-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 12154.1 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 B2PLYP=FULLultrafine/cc-pVTZ

A	B	C
0.96555	0.03270	0.03201

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.643	0.000
C2	1.232	-0.223	0.000
Br3	-1.588	-0.501	0.000
Cl4	2.691	0.834	0.000
H5	-0.062	1.259	0.888
H6	-0.062	1.259	-0.888
H7	1.286	-0.844	0.886
H8	1.286	-0.844	-0.886

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5059	1.9571	2.6980	1.0822	1.0822	2.1561	2.1561
C2	1.5059		2.8336	1.8022	2.1583	2.1583	1.0829	1.0829
Br3	1.9571	2.8336		4.4827	2.4930	2.4930	3.0269	3.0269
Cl4	2.6980	1.8022	4.4827		2.9235	2.9235	2.3611	2.3611
H5	1.0822	2.1583	2.4930	2.9235		1.7750	2.4976	3.0631
H6	1.0822	2.1583	2.4930	2.9235	1.7750		3.0631	2.4976
H7	2.1561	1.0829	3.0269	2.3611	2.4976	3.0631		1.7716
H8	2.1561	1.0829	3.0269	2.3611	3.0631	2.4976	1.7716

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	108.960	C1	C2	H7	111.744
C1	C2	H8	111.744	C2	C1	Br3	109.122
C2	C1	Cl4	39.177	C2	C1	H6	111.970
Br3	C1	H5	106.647	Br3	C1	H6	106.647
Cl4	C2	H7	107.206	Cl4	C2	H8	107.206
H5	C1	H6	110.196	H7	C2	H8	109.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.174
2	C	-0.131
3	Br	-0.124
4	Cl	-0.165
5	H	0.148
6	H	0.148
7	H	0.149
8	H	0.149

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

	x	y	z	Total
	-0.048	-0.018	0.000	0.052
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.368	-2.250	-0.011
y	-2.250	-43.706	-0.004
z	-0.011	-0.004	-43.767

Traceless
	x	y	z
x	-6.631	-2.250	-0.011
y	-2.250	3.361	-0.004
z	-0.011	-0.004	3.270

Polar
3z²-r²	6.540
x²-y²	-6.662
xy	-2.250
xz	-0.011
yz	-0.004

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

	x	y	z
x	11.254	2.009	-0.000
y	2.009	7.315	-0.000
z	-0.000	-0.000	5.907

<r²> (average value of r²) Å²

<r²>	283.644
(<r²>)^1/2	16.842

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ

	hartrees
Energy at 0K	-3112.502407
Energy at 298.15K
HF Energy	-3112.220272
Nuclear repulsion energy	304.748234

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 B2PLYP=FULLultrafine/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	3180	3038	1.65	34.12	0.75	0.86
2	A	3159	3018	1.14	79.41	0.75	0.86
3	A	3115	2976	13.11	170.86	0.03	0.06
4	A	3098	2960	8.55	104.07	0.20	0.33
5	A	1488	1422	4.58	6.31	0.75	0.86
6	A	1479	1413	7.41	7.51	0.73	0.85
7	A	1342	1283	19.53	1.48	0.74	0.85
8	A	1305	1247	48.38	2.77	0.48	0.65
9	A	1220	1166	2.28	7.91	0.72	0.83
10	A	1155	1104	1.20	3.21	0.72	0.84
11	A	1052	1005	1.87	1.64	0.75	0.86
12	A	944	902	8.32	4.54	0.38	0.55
13	A	880	840	18.59	1.48	0.74	0.85
14	A	681	651	19.74	9.10	0.37	0.54
15	A	583	557	10.84	16.02	0.16	0.27
16	A	387	370	6.97	2.16	0.71	0.83
17	A	244	233	1.17	1.36	0.45	0.62
18	A	99	95	0.53	1.47	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 12705.8 cm^-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 12139.1 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 B2PLYP=FULLultrafine/cc-pVTZ

A	B	C
0.29658	0.04927	0.04412

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	1.100	-0.385
C2	1.280	0.900	0.404
Br3	-1.356	-0.225	0.036
Cl4	2.171	-0.576	-0.086
H5	-0.422	2.064	-0.142
H6	0.189	1.032	-1.451
H7	1.948	1.738	0.225
H8	1.082	0.818	1.466

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5059	1.9506	2.7485	1.0850	1.0829	2.1271	2.1556
C2	1.5059		2.8896	1.7923	2.1330	2.1561	1.0865	1.0836
Br3	1.9506	2.8896		3.5464	2.4779	2.4856	3.8478	3.0121
Cl4	2.7485	1.7923	3.5464		3.7006	2.8944	2.3452	2.3531
H5	1.0850	2.1330	2.4779	3.7006		1.7749	2.4207	2.5298
H6	1.0829	2.1561	2.4856	2.8944	1.7749		2.5299	3.0580
H7	2.1271	1.0865	3.8478	2.3452	2.4207	2.5299		1.7717
H8	2.1556	1.0836	3.0121	2.3531	2.5298	3.0580	1.7717

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	112.598	C1	C2	H7	109.205
C1	C2	H8	111.664	C2	C1	Br3	112.807
C2	C1	Cl4	37.016	C2	C1	H6	111.748
Br3	C1	H5	105.880	Br3	C1	H6	106.515
Cl4	C2	H7	106.516	Cl4	C2	H8	107.229
H5	C1	H6	109.917	H7	C2	H8	109.462

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.181
2	C	-0.138
3	Br	-0.108
4	Cl	-0.148
5	H	0.141
6	H	0.143
7	H	0.144
8	H	0.146

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

	x	y	z	Total
	0.374	2.640	0.102	2.668
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.895	2.648	0.421
y	2.648	-40.867	-0.079
z	0.421	-0.079	-43.442

Traceless
	x	y	z
x	-5.740	2.648	0.421
y	2.648	4.801	-0.079
z	0.421	-0.079	0.939

Polar
3z²-r²	1.878
x²-y²	-7.027
xy	2.648
xz	0.421
yz	-0.079

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

	x	y	z
x	9.278	0.289	-0.222
y	0.289	8.063	0.038
z	-0.222	0.038	6.212

<r²> (average value of r²) Å²

<r²>	221.906
(<r²>)^1/2	14.897

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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