CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at PBEPBEultrafine/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-311+G(3df,2p)

	hartrees
Energy at 0K	-3112.303933
Energy at 298.15K
HF Energy	-3112.303933
Nuclear repulsion energy	303.095437

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 PBEPBEultrafine/6-311+G(3df,2p)

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	3082	3082	0.73	40.77	0.75	0.86
2	A	3054	3054	0.96	75.23	0.75	0.86
3	A	3013	3013	9.51	177.08	0.03	0.06
4	A	2989	2989	8.82	132.86	0.15	0.27
5	A	1413	1413	6.32	5.61	0.75	0.86
6	A	1408	1408	8.83	6.38	0.74	0.85
7	A	1277	1277	15.64	2.19	0.40	0.57
8	A	1237	1237	43.37	4.06	0.29	0.45
9	A	1162	1162	2.28	6.14	0.72	0.84
10	A	1102	1102	0.79	1.39	0.69	0.82
11	A	1013	1013	2.65	1.31	0.53	0.69
12	A	899	899	8.47	4.52	0.17	0.29
13	A	839	839	21.41	1.12	0.75	0.86
14	A	659	659	18.92	7.46	0.26	0.41
15	A	559	559	10.44	16.32	0.12	0.21
16	A	374	374	7.06	1.66	0.68	0.81
17	A	235	235	1.34	1.48	0.20	0.33
18	A	94	94	0.44	0.88	0.65	0.78

Unscaled Zero Point Vibrational Energy (zpe) 12203.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12203.2 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 PBEPBEultrafine/6-311+G(3df,2p)

A	B	C
0.29467	0.04869	0.04361

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

Geometric Data calculated at PBEPBEultrafine/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	1.105	-0.382
C2	1.290	0.899	0.402
Br3	-1.365	-0.225	0.036
Cl4	2.183	-0.579	-0.086
H5	-0.422	2.078	-0.129
H6	0.184	1.044	-1.462
H7	1.965	1.747	0.218
H8	1.097	0.819	1.477

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5099	1.9627	2.7597	1.0967	1.0944	2.1373	2.1694
C2	1.5099		2.9065	1.7938	2.1455	2.1721	1.0990	1.0957
Br3	1.9627	2.9065		3.5672	2.4941	2.5000	3.8741	3.0381
Cl4	2.7597	1.7938	3.5672		3.7207	2.9187	2.3556	2.3618
H5	1.0967	2.1455	2.4941	3.7207		1.7929	2.4343	2.5436
H6	1.0944	2.1721	2.5000	2.9187	1.7929		2.5472	3.0858
H7	2.1373	1.0990	3.8741	2.3556	2.4343	2.5472		1.7888
H8	2.1694	1.0957	3.0381	2.3618	2.5436	3.0858	1.7888

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	113.021	C1	C2	H7	108.997
C1	C2	H8	111.750	C2	C1	Br3	113.000
C2	C1	Cl4	36.744	C2	C1	H6	112.047
Br3	C1	H5	105.711	Br3	C1	H6	106.224
Cl4	C2	H7	106.552	Cl4	C2	H8	107.159
H5	C1	H6	109.826	H7	C2	H8	109.176

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.077
2	C	-0.216
3	Br	-0.119
4	Cl	-0.247
5	H	0.157
6	H	0.166
7	H	0.163
8	H	0.173

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

	x	y	z	Total
	0.381	2.562	0.093	2.592
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.974	2.593	0.464
y	2.593	-40.926	-0.090
z	0.464	-0.090	-43.634

Traceless
	x	y	z
x	-5.694	2.593	0.464
y	2.593	4.879	-0.090
z	0.464	-0.090	0.816

Polar
3z²-r²	1.631
x²-y²	-7.049
xy	2.593
xz	0.464
yz	-0.090

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

	x	y	z
x	11.127	0.169	-0.125
y	0.169	9.320	0.034
z	-0.125	0.034	7.883

<r²> (average value of r²) Å²

<r²>	224.222
(<r²>)^1/2	14.974

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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