CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-3113.032715
Energy at 298.15K
HF Energy	-3113.032715
Nuclear repulsion energy	302.497508

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 B3LYP/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	3152	3048	0.77	36.57	0.75	0.86
2	A	3127	3024	0.89	69.48	0.75	0.86
3	A	3084	2983	10.50	164.22	0.03	0.07
4	A	3061	2960	8.36	112.75	0.17	0.29
5	A	1473	1424	5.79	5.44	0.75	0.86
6	A	1467	1419	7.84	6.05	0.73	0.84
7	A	1328	1284	18.84	1.70	0.33	0.49
8	A	1290	1247	50.33	4.89	0.31	0.48
9	A	1205	1166	1.89	5.37	0.72	0.84
10	A	1142	1105	0.69	1.30	0.67	0.80
11	A	1035	1000	2.19	1.09	0.73	0.84
12	A	928	897	8.93	4.25	0.18	0.31
13	A	869	841	19.64	1.08	0.75	0.85
14	A	664	642	22.48	9.24	0.29	0.45
15	A	562	544	12.13	18.97	0.13	0.23
16	A	383	371	7.76	1.92	0.67	0.80
17	A	240	232	1.39	1.48	0.19	0.32
18	A	95	92	0.54	0.97	0.65	0.79

Unscaled Zero Point Vibrational Energy (zpe) 12552.5 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 12138.3 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 B3LYP/6-311+G(3df,2p)

A	B	C
0.29738	0.04814	0.04323

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.020	1.099	-0.385
C2	1.290	0.896	0.404
Br3	-1.373	-0.224	0.035
Cl4	2.198	-0.575	-0.086
H5	-0.414	2.065	-0.141
H6	0.189	1.030	-1.454
H7	1.955	1.741	0.228
H8	1.094	0.810	1.469

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5086	1.9663	2.7628	1.0872	1.0849	2.1292	2.1621
C2	1.5086		2.9120	1.7971	2.1368	2.1642	1.0894	1.0860
Br3	1.9663	2.9120		3.5899	2.4880	2.4962	3.8695	3.0349
Cl4	2.7628	1.7971	3.5899		3.7141	2.9125	2.3490	2.3569
H5	1.0872	2.1368	2.4880	3.7141		1.7779	2.4200	2.5380
H6	1.0849	2.1642	2.4962	2.9125	1.7779		2.5409	3.0683
H7	2.1292	1.0894	3.8695	2.3490	2.4200	2.5409		1.7739
H8	2.1621	1.0860	3.0349	2.3569	2.5380	3.0683	1.7739

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	113.104	C1	C2	H7	109.020
C1	C2	H8	111.845	C2	C1	Br3	113.204
C2	C1	Cl4	36.749	C2	C1	H6	112.093
Br3	C1	H5	105.490	Br3	C1	H6	106.166
Cl4	C2	H7	106.338	Cl4	C2	H8	107.071
H5	C1	H6	109.877	H7	C2	H8	109.264

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.142
2	C	-0.268
3	Br	-0.109
4	Cl	-0.246
5	H	0.184
6	H	0.191
7	H	0.191
8	H	0.198

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

	x	y	z	Total
	0.387	2.649	0.097	2.678
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.317	2.654	0.496
y	2.654	-40.981	-0.090
z	0.496	-0.090	-43.643

Traceless
	x	y	z
x	-6.005	2.654	0.496
y	2.654	4.998	-0.090
z	0.496	-0.090	1.006

Polar
3z²-r²	2.013
x²-y²	-7.335
xy	2.654
xz	0.496
yz	-0.090

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

	x	y	z
x	10.794	0.188	-0.172
y	0.188	9.094	0.032
z	-0.172	0.032	7.663

<r²> (average value of r²) Å²

<r²>	225.799
(<r²>)^1/2	15.027

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

using model chemistry: B3LYP/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)