CCCBDB calculation results Page

using model chemistry: HF/CEP-121G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-41.079640
Energy at 298.15K
HF Energy	-41.079640
Nuclear repulsion energy	61.034046

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/CEP-121G

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'	3280	2993	18.40	3.15	0.12	0.21
2	A'	3278	2992	0.31	180.78	0.07	0.13
3	A'	1623	1481	0.60	17.05	0.72	0.84
4	A'	1614	1473	8.66	1.98	0.68	0.81
5	A'	1450	1323	2.45	39.36	0.50	0.67
6	A'	1364	1245	87.28	5.50	0.38	0.55
7	A'	1152	1051	1.49	21.01	0.72	0.84
8	A'	737	673	24.60	105.52	0.30	0.46
9	A'	640	584	124.28	9.09	0.34	0.50
10	A'	251	229	1.49	14.76	0.37	0.54
11	A'	201	184	12.26	0.41	0.61	0.76
12	A"	3386	3089	8.92	0.79	0.75	0.86
13	A"	3364	3069	0.12	98.86	0.75	0.86
14	A"	1406	1283	0.01	13.53	0.75	0.86
15	A"	1231	1123	3.17	0.08	0.75	0.86
16	A"	1072	978	1.41	17.80	0.75	0.86
17	A"	837	764	2.93	0.21	0.75	0.86
18	A"	111	101	10.49	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13497.6 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 12316.6 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/CEP-121G

A	B	C
0.94529	0.03116	0.03051

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.653	0.000
C2	1.243	-0.222	0.000
Br3	-1.620	-0.533	0.000
Cl4	2.749	0.893	0.000
H5	-0.082	1.257	0.888
H6	-0.082	1.257	-0.888
H7	1.327	-0.825	0.888
H8	1.327	-0.825	-0.888

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5202	2.0075	2.7599	1.0764	1.0764	2.1753	2.1753
C2	1.5202		2.8797	1.8740	2.1744	2.1744	1.0763	1.0763
Br3	2.0075	2.8797		4.5959	2.5210	2.5210	3.0909	3.0909
Cl4	2.7599	1.8740	4.5959		2.9890	2.9890	2.4007	2.4007
H5	1.0764	2.1744	2.5210	2.9890		1.7753	2.5128	3.0767
H6	1.0764	2.1744	2.5210	2.9890	1.7753		3.0767	2.5128
H7	2.1753	1.0763	3.0909	2.4007	2.5128	3.0767		1.7752
H8	2.1753	1.0763	3.0909	2.4007	3.0767	2.5128	1.7752

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	108.355	C1	C2	H7	112.697
C1	C2	H8	112.697	C2	C1	Br3	108.648
C2	C1	Cl4	40.126	C2	C1	H6	112.616
Br3	C1	H5	105.665	Br3	C1	H6	105.665
Cl4	C2	H7	105.722	Cl4	C2	H8	105.722
H5	C1	H6	111.111	H7	C2	H8	111.115

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.487
2	C	-0.356
3	Br	0.059
4	Cl	-0.084
5	H	0.218
6	H	0.218
7	H	0.216
8	H	0.216

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

	x	y	z	Total
	-0.403	-0.242	0.000	0.470
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.964	-4.379	0.000
y	-4.379	-40.427	0.000
z	0.000	0.000	-39.890

Traceless
	x	y	z
x	-10.805	-4.379	0.000
y	-4.379	5.000	0.000
z	0.000	0.000	5.806

Polar
3z²-r²	11.611
x²-y²	-10.536
xy	-4.379
xz	0.000
yz	0.000

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

using model chemistry: HF/CEP-121G

States and conformations

Conformer 1 (CS)

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