CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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 (C1)

Jump to S1C2

Energy calculated at B2PLYP=FULLultrafine/6-31+G**

	hartrees
Energy at 0K	-1072.561451
Energy at 298.15K
Nuclear repulsion energy

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 B2PLYP=FULLultrafine/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-31+G**

	hartrees
Energy at 0K	-1072.558219
Energy at 298.15K
HF Energy	-1072.309402
Nuclear repulsion energy	265.022989

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 B2PLYP=FULLultrafine/6-31+G**

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	3150	3150	5.00	85.01	0.18	0.31
2	A	3017	3017	45.52	135.02	0.31	0.47
3	A	1808	1808	131.88	17.95	0.38	0.55
4	A	1412	1412	12.55	3.63	0.48	0.65
5	A	1285	1285	14.96	3.81	0.71	0.83
6	A	1251	1251	11.90	7.67	0.74	0.85
7	A	1042	1042	13.98	2.49	0.44	0.61
8	A	947	947	8.86	5.68	0.59	0.74
9	A	816	816	83.47	7.70	0.67	0.80
10	A	651	651	36.92	11.32	0.09	0.17
11	A	608	608	32.63	6.74	0.53	0.70
12	A	350	350	1.44	4.26	0.18	0.30
13	A	277	277	3.46	4.42	0.67	0.80
14	A	220	220	3.09	1.31	0.70	0.82
15	A	80	80	12.13	1.99	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 8457.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8457.3 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 B2PLYP=FULLultrafine/6-31+G**

A	B	C
0.12424	0.08836	0.05452

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.097	-0.030	0.509
C2	-0.723	-1.280	0.175
H3	0.215	0.041	1.591
Cl4	1.745	-0.273	-0.162
Cl5	-0.662	1.459	-0.058
O6	-1.834	-1.264	-0.298
H7	-0.198	-2.217	0.430

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5319	1.0899	1.7958	1.7653	2.4299	2.2079
C2	1.5319		2.1511	2.6868	2.7496	1.2078	1.1035
H3	1.0899	2.1511		2.3480	2.3447	3.0768	2.5720
Cl4	1.7958	2.6868	2.3480		2.9674	3.7162	2.8115
Cl5	1.7653	2.7496	2.3447	2.9674		2.9740	3.7369
O6	2.4299	1.2078	3.0768	3.7162	2.9740		2.0283
H7	2.2079	1.1035	2.5720	2.8115	3.7369	2.0283

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.553	C1	C2	H7	112.809
C2	C1	H3	109.103	C2	C1	Cl4	107.419
C2	C1	Cl5	112.813	H3	C1	Cl4	106.327
H3	C1	Cl5	108.070	Cl4	C1	Cl5	112.870
O6	C2	H7	122.629

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.250
2	C	0.135
3	H	0.244
4	Cl	0.005
5	Cl	0.031
6	O	-0.315
7	H	0.150

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

	x	y	z	Total
	1.350	-0.843	1.968	2.531
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.996	-2.221	-1.279
y	-2.221	-42.257	-1.534
z	-1.279	-1.534	-40.897

Traceless
	x	y	z
x	-7.419	-2.221	-1.279
y	-2.221	2.689	-1.534
z	-1.279	-1.534	4.730

Polar
3z²-r²	9.459
x²-y²	-6.739
xy	-2.221
xz	-1.279
yz	-1.534

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

	x	y	z
x	8.906	-0.637	0.234
y	-0.637	7.697	-0.235
z	0.234	-0.235	5.470

<r²> (average value of r²) Å²

<r²>	187.577
(<r²>)^1/2	13.696

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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)