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/aug-cc-pVDZ

	hartrees
Energy at 0K	-3112.318993
Energy at 298.15K
HF Energy	-3112.117442
Nuclear repulsion energy	286.922829

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/aug-cc-pVDZ

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'	3136	3018	7.35	23.35	0.04	0.07
2	A'	3126	3009	1.68	146.12	0.03	0.06
3	A'	1477	1422	0.78	5.80	0.72	0.84
4	A'	1470	1414	6.17	0.76	0.72	0.84
5	A'	1305	1255	1.13	22.80	0.34	0.51
6	A'	1216	1170	41.49	2.82	0.27	0.42
7	A'	1082	1042	1.08	5.70	0.71	0.83
8	A'	732	705	27.47	59.53	0.25	0.39
9	A'	639	614	62.17	14.41	0.22	0.37
10	A'	248	239	0.80	5.72	0.22	0.37
11	A'	195	188	6.97	0.26	0.21	0.34
12	A"	3218	3096	0.36	4.64	0.75	0.86
13	A"	3195	3074	0.21	72.45	0.75	0.86
14	A"	1284	1236	0.02	2.35	0.75	0.86
15	A"	1118	1076	1.62	0.03	0.75	0.86
16	A"	973	937	0.16	1.11	0.75	0.86
17	A"	765	736	2.45	0.00	0.75	0.86
18	A"	110	106	5.65	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12644.5 cm^-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 12167.8 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 B2PLYP=FULLultrafine/aug-cc-pVDZ

A	B	C
0.94898	0.03234	0.03166

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.649	0.000
C2	1.235	-0.225	0.000
Br3	-1.596	-0.506	0.000
Cl4	2.706	0.842	0.000
H5	-0.064	1.268	0.898
H6	-0.064	1.268	-0.898
H7	1.293	-0.848	0.897
H8	1.293	-0.848	-0.897

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5135	1.9702	2.7124	1.0926	1.0926	2.1721	2.1721
C2	1.5135		2.8451	1.8171	2.1737	2.1737	1.0932	1.0932
Br3	1.9702	2.8451		4.5079	2.5102	2.5102	3.0447	3.0447
Cl4	2.7124	1.8171	4.5079		2.9425	2.9425	2.3779	2.3779
H5	1.0926	2.1737	2.5102	2.9425		1.7965	2.5137	3.0889
H6	1.0926	2.1737	2.5102	2.9425	1.7965		3.0889	2.5137
H7	2.1721	1.0932	3.0447	2.3779	2.5137	3.0889		1.7939
H8	2.1721	1.0932	3.0447	2.3779	3.0889	2.5137	1.7939

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	108.716	C1	C2	H7	111.863
C1	C2	H8	111.863	C2	C1	Br3	108.799
C2	C1	Cl4	39.381	C2	C1	H6	112.026
Br3	C1	H5	106.539	Br3	C1	H6	106.539
Cl4	C2	H7	106.939	Cl4	C2	H8	106.939
H5	C1	H6	110.590	H7	C2	H8	110.262

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.176
2	C	0.262
3	Br	0.202
4	Cl	-0.083
5	H	-0.156
6	H	-0.156
7	H	-0.122
8	H	-0.122

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

	x	y	z	Total
	-0.086	-0.032	0.000	0.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.073	-2.389	-0.014
y	-2.389	-44.182	-0.004
z	-0.014	-0.004	-44.259

Traceless
	x	y	z
x	-6.853	-2.389	-0.014
y	-2.389	3.484	-0.004
z	-0.014	-0.004	3.369

Polar
3z²-r²	6.738
x²-y²	-6.891
xy	-2.389
xz	-0.014
yz	-0.004

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

	x	y	z
x	12.417	1.854	-0.001
y	1.854	8.518	-0.000
z	-0.001	-0.000	7.340

<r²> (average value of r²) Å²

<r²>	286.878
(<r²>)^1/2	16.937

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-3112.315840
Energy at 298.15K
HF Energy	-3112.114057
Nuclear repulsion energy	302.844100

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/aug-cc-pVDZ

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	3192	3071	0.89	35.60	0.75	0.86
2	A	3174	3054	0.75	74.88	0.75	0.86
3	A	3113	2996	13.01	183.19	0.03	0.06
4	A	3099	2982	8.56	100.71	0.17	0.29
5	A	1457	1402	2.78	4.01	0.75	0.86
6	A	1446	1392	9.81	7.26	0.73	0.85
7	A	1321	1271	18.67	1.59	0.30	0.46
8	A	1283	1234	50.65	4.10	0.40	0.57
9	A	1207	1161	1.61	5.27	0.68	0.81
10	A	1136	1093	0.99	1.31	0.68	0.81
11	A	1053	1014	2.08	1.20	0.75	0.86
12	A	932	897	7.56	3.94	0.19	0.32
13	A	869	836	18.57	1.30	0.72	0.84
14	A	671	645	21.57	10.80	0.27	0.43
15	A	574	552	11.68	19.18	0.13	0.23
16	A	387	372	7.59	1.87	0.69	0.82
17	A	243	234	1.24	1.29	0.23	0.37
18	A	95	91	0.57	1.04	0.65	0.79

Unscaled Zero Point Vibrational Energy (zpe) 12624.5 cm^-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 12148.5 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 B2PLYP=FULLultrafine/aug-cc-pVDZ

A	B	C
0.29302	0.04866	0.04360

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	1.105	-0.390
C2	1.283	0.906	0.410
Br3	-1.364	-0.226	0.036
Cl4	2.186	-0.578	-0.087
H5	-0.426	2.078	-0.147
H6	0.195	1.030	-1.466
H7	1.958	1.751	0.231
H8	1.079	0.814	1.480

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5128	1.9628	2.7638	1.0956	1.0934	2.1406	2.1718
C2	1.5128		2.9029	1.8065	2.1454	2.1716	1.0967	1.0940
Br3	1.9628	2.9029		3.5692	2.4946	2.5034	3.8711	3.0224
Cl4	2.7638	1.8065	3.5692		3.7253	2.9070	2.3617	2.3707
H5	1.0956	2.1454	2.4946	3.7253		1.7954	2.4356	2.5510
H6	1.0934	2.1716	2.5034	2.9070	1.7954		2.5506	3.0835
H7	2.1406	1.0967	3.8711	2.3617	2.4356	2.5506		1.7927
H8	2.1718	1.0940	3.0224	2.3707	2.5510	3.0835	1.7927

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	112.441	C1	C2	H7	109.196
C1	C2	H8	111.838	C2	C1	Br3	112.635
C2	C1	Cl4	37.167	C2	C1	H6	111.862
Br3	C1	H5	105.790	Br3	C1	H6	106.496
Cl4	C2	H7	106.291	Cl4	C2	H8	107.063
H5	C1	H6	110.216	H7	C2	H8	109.838

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.125
2	C	0.199
3	Br	0.226
4	Cl	-0.058
5	H	-0.152
6	H	-0.145
7	H	-0.103
8	H	-0.092

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

	x	y	z	Total
	0.358	2.701	0.107	2.727
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.686	2.756	0.489
y	2.756	-41.180	-0.091
z	0.489	-0.091	-43.887

Traceless
	x	y	z
x	-6.152	2.756	0.489
y	2.756	5.106	-0.091
z	0.489	-0.091	1.046

Polar
3z²-r²	2.092
x²-y²	-7.506
xy	2.756
xz	0.489
yz	-0.091

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

	x	y	z
x	10.600	0.191	-0.189
y	0.191	9.085	0.032
z	-0.189	0.032	7.549

<r²> (average value of r²) Å²

<r²>	224.602
(<r²>)^1/2	14.987

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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