CCCBDB calculation results Page

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-3112.967375
Energy at 298.15K
HF Energy	-3112.967375
Nuclear repulsion energy	298.810081

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 BLYP/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	3077	3060	1.02	38.30	0.74	0.85
2	A	3049	3032	1.07	71.80	0.73	0.85
3	A	3008	2992	10.19	176.85	0.04	0.07
4	A	2982	2966	8.47	134.04	0.18	0.30
5	A	1432	1424	5.54	6.11	0.75	0.86
6	A	1428	1420	6.42	6.13	0.73	0.85
7	A	1284	1277	18.75	2.45	0.36	0.53
8	A	1245	1238	52.23	5.52	0.30	0.46
9	A	1161	1154	2.48	6.24	0.73	0.85
10	A	1103	1097	0.70	1.36	0.68	0.81
11	A	995	990	2.34	1.25	0.63	0.77
12	A	892	887	9.05	5.31	0.20	0.33
13	A	838	834	19.98	0.91	0.75	0.86
14	A	622	619	24.55	9.49	0.29	0.45
15	A	526	523	12.42	19.23	0.12	0.22
16	A	368	366	8.54	2.24	0.66	0.80
17	A	232	230	1.50	1.92	0.18	0.31
18	A	90	90	0.50	1.04	0.65	0.78

Unscaled Zero Point Vibrational Energy (zpe) 12165.7 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 12098.8 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 BLYP/6-311+G(3df,2p)

A	B	C
0.29215	0.04680	0.04207

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.028	1.109	-0.389
C2	1.301	0.906	0.409
Br3	-1.393	-0.226	0.035
Cl4	2.231	-0.580	-0.086
H5	-0.414	2.079	-0.144
H6	0.193	1.033	-1.464
H7	1.973	1.754	0.233
H8	1.106	0.813	1.479

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5159	1.9956	2.7922	1.0936	1.0908	2.1415	2.1771
C2	1.5159		2.9456	1.8212	2.1498	2.1798	1.0960	1.0921
Br3	1.9956	2.9456		3.6427	2.5111	2.5199	3.9100	3.0669
Cl4	2.7922	1.8212	3.6427		3.7504	2.9412	2.3691	2.3780
H5	1.0936	2.1498	2.5111	3.7504		1.7909	2.4383	2.5588
H6	1.0908	2.1798	2.5199	2.9412	1.7909		2.5632	3.0897
H7	2.1415	1.0960	3.9100	2.3691	2.4383	2.5632		1.7861
H8	2.1771	1.0921	3.0669	2.3780	2.5588	3.0897	1.7861

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	113.274	C1	C2	H7	109.092
C1	C2	H8	112.163	C2	C1	Br3	113.336
C2	C1	Cl4	36.811	C2	C1	H6	112.472
Br3	C1	H5	104.969	Br3	C1	H6	105.699
Cl4	C2	H7	105.916	Cl4	C2	H8	106.732
H5	C1	H6	110.147	H7	C2	H8	109.425

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.154
2	C	-0.260
3	Br	-0.112
4	Cl	-0.247
5	H	0.187
6	H	0.192
7	H	0.195
8	H	0.199

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

	x	y	z	Total
	0.381	2.626	0.098	2.656
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.672	2.686	0.493
y	2.686	-41.275	-0.084
z	0.493	-0.084	-43.957

Traceless
	x	y	z
x	-6.056	2.686	0.493
y	2.686	5.040	-0.084
z	0.493	-0.084	1.016

Polar
3z²-r²	2.033
x²-y²	-7.397
xy	2.686
xz	0.493
yz	-0.084

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

	x	y	z
x	11.414	0.180	-0.150
y	0.180	9.459	0.034
z	-0.150	0.034	7.972

<r²> (average value of r²) Å²

<r²>	231.271
(<r²>)^1/2	15.208

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

using model chemistry: BLYP/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)