CCCBDB calculation results Page

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-3109.980284
Energy at 298.15K
HF Energy	-3109.980284
Nuclear repulsion energy	304.450898

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 HF/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	3312	3009	2.24	30.78	0.75	0.86
2	A	3291	2990	1.54	67.55	0.75	0.86
3	A	3243	2947	20.77	163.21	0.04	0.07
4	A	3223	2928	9.14	68.79	0.24	0.39
5	A	1603	1456	2.51	4.34	0.70	0.82
6	A	1594	1448	9.50	6.67	0.70	0.83
7	A	1456	1323	26.32	1.13	0.20	0.33
8	A	1414	1285	68.99	5.44	0.36	0.53
9	A	1320	1199	1.22	4.28	0.67	0.80
10	A	1243	1129	0.70	1.13	0.63	0.78
11	A	1115	1013	1.64	1.89	0.57	0.73
12	A	1009	917	10.60	3.50	0.22	0.36
13	A	950	863	19.13	1.36	0.73	0.84
14	A	723	657	31.24	12.36	0.32	0.49
15	A	613	557	19.09	25.01	0.15	0.27
16	A	414	376	9.10	2.00	0.66	0.79
17	A	258	235	1.46	1.25	0.21	0.34
18	A	105	95	0.74	1.07	0.64	0.78

Unscaled Zero Point Vibrational Energy (zpe) 13442.0 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 12213.4 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 HF/6-311+G(3df,2p)

A	B	C
0.30439	0.04849	0.04366

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	1.082	-0.387
C2	1.283	0.885	0.407
Br3	-1.367	-0.222	0.036
Cl4	2.192	-0.565	-0.086
H5	-0.413	2.044	-0.151
H6	0.188	1.011	-1.446
H7	1.935	1.728	0.236
H8	1.083	0.795	1.461

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5103	1.9450	2.7484	1.0780	1.0759	2.1214	2.1545
C2	1.5103		2.8951	1.7813	2.1282	2.1556	1.0796	1.0766
Br3	1.9450	2.8951		3.5773	2.4657	2.4763	3.8398	3.0110
Cl4	2.7484	1.7813	3.5773		3.6877	2.8896	2.3300	2.3397
H5	1.0780	2.1282	2.4657	3.6877		1.7625	2.4007	2.5288
H6	1.0759	2.1556	2.4763	2.8896	1.7625		2.5293	3.0492
H7	2.1214	1.0796	3.8398	2.3300	2.4007	2.5293		1.7595
H8	2.1545	1.0766	3.0110	2.3397	2.5288	3.0492	1.7595

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	112.970	C1	C2	H7	108.854
C1	C2	H8	111.683	C2	C1	Br3	113.234
C2	C1	Cl4	36.636	C2	C1	H6	111.825
Br3	C1	H5	105.701	Br3	C1	H6	106.540
Cl4	C2	H7	106.469	Cl4	C2	H8	107.320
H5	C1	H6	109.827	H7	C2	H8	109.371

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.019
2	C	-0.170
3	Br	-0.157
4	Cl	-0.301
5	H	0.153
6	H	0.162
7	H	0.162
8	H	0.171

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

	x	y	z	Total
	0.456	2.890	0.094	2.927
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.822	2.757	0.578
y	2.757	-40.914	-0.109
z	0.578	-0.109	-43.571

Traceless
	x	y	z
x	-6.580	2.757	0.578
y	2.757	5.282	-0.109
z	0.578	-0.109	1.297

Polar
3z²-r²	2.595
x²-y²	-7.908
xy	2.757
xz	0.578
yz	-0.109

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

	x	y	z
x	9.974	0.227	-0.244
y	0.227	8.577	0.026
z	-0.244	0.026	7.185

<r²> (average value of r²) Å²

<r²>	223.872
(<r²>)^1/2	14.962

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

using model chemistry: HF/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)