CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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/6-311G*

	hartrees
Energy at 0K	-1072.683789
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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-311G*

	hartrees
Energy at 0K	-1072.680776
Energy at 298.15K
HF Energy	-1072.389611
Nuclear repulsion energy	265.429540

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/6-311G*

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	3144	3144	5.97	79.73	0.22	0.36
2	A	2982	2982	64.19	146.78	0.32	0.49
3	A	1823	1823	128.74	13.28	0.56	0.72
4	A	1420	1420	15.75	4.25	0.52	0.68
5	A	1296	1296	18.93	4.89	0.69	0.81
6	A	1262	1262	10.68	8.36	0.75	0.86
7	A	1038	1038	15.69	2.41	0.49	0.65
8	A	942	942	10.67	5.64	0.64	0.78
9	A	812	812	84.62	7.16	0.73	0.84
10	A	647	647	37.07	9.25	0.09	0.17
11	A	620	620	40.09	7.83	0.46	0.63
12	A	347	347	1.94	3.20	0.25	0.40
13	A	281	281	2.77	6.25	0.65	0.79
14	A	224	224	2.46	1.79	0.71	0.83
15	A	88	88	10.33	2.30	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8462.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8462.5 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/6-311G*

A	B	C
0.12351	0.08915	0.05490

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	-0.022	0.520
C2	-0.712	-1.285	0.200
H3	0.229	0.063	1.597
Cl4	1.740	-0.256	-0.169
Cl5	-0.683	1.451	-0.058
O6	-1.790	-1.292	-0.322
H7	-0.194	-2.210	0.512

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5338	1.0884	1.7963	1.7650	2.4258	2.2067
C2	1.5338		2.1576	2.6853	2.7483	1.1974	1.1055
H3	1.0884	2.1576		2.3464	2.3443	3.0976	2.5539
Cl4	1.7963	2.6853	2.3464		2.9663	3.6823	2.8325
Cl5	1.7650	2.7483	2.3443	2.9663		2.9698	3.7373
O6	2.4258	1.1974	3.0976	3.6823	2.9698		2.0216
H7	2.2067	1.1055	2.5539	2.8325	3.7373	2.0216

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.832	C1	C2	H7	112.445
C2	C1	H3	109.565	C2	C1	Cl4	107.224
C2	C1	Cl5	112.655	H3	C1	Cl4	106.251
H3	C1	Cl5	108.133	Cl4	C1	Cl5	112.799
O6	C2	H7	122.722

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.457
2	C	0.145
3	H	0.313
4	Cl	-0.006
5	Cl	0.023
6	O	-0.222
7	H	0.204

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

	x	y	z	Total
	1.085	-0.902	1.995	2.443
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.316	-1.984	-1.212
y	-1.984	-42.414	-1.554
z	-1.212	-1.554	-40.968

Traceless
	x	y	z
x	-6.625	-1.984	-1.212
y	-1.984	2.228	-1.554
z	-1.212	-1.554	4.397

Polar
3z²-r²	8.795
x²-y²	-5.902
xy	-1.984
xz	-1.212
yz	-1.554

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

	x	y	z
x	7.988	-0.878	0.135
y	-0.878	6.860	-0.404
z	0.135	-0.404	4.348

<r²> (average value of r²) Å²

<r²>	186.769
(<r²>)^1/2	13.666

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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)