CCCBDB calculation results Page

using model chemistry: BLYP/Def2TZVPP

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

Vibrational Frequencies calculated at BLYP/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at BLYP/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/Def2TZVPP

	hartrees
Energy at 0K	-1073.062734
Energy at 298.15K
HF Energy	-1073.062734
Nuclear repulsion energy	262.701154

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/Def2TZVPP

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	3027	3027	4.06	88.99	0.17	0.29
2	A	2831	2831	64.14	164.80	0.30	0.47
3	A	1747	1747	148.20	21.94	0.41	0.59
4	A	1355	1355	10.54	4.30	0.48	0.65
5	A	1214	1214	12.62	3.84	0.75	0.86
6	A	1162	1162	8.73	5.61	0.71	0.83
7	A	976	976	12.86	2.23	0.49	0.66
8	A	880	880	13.11	3.15	0.59	0.74
9	A	728	728	56.48	4.17	0.71	0.83
10	A	599	599	35.00	11.52	0.09	0.16
11	A	572	572	63.94	9.71	0.48	0.65
12	A	318	318	3.34	3.33	0.15	0.26
13	A	258	258	3.27	5.74	0.59	0.74
14	A	207	207	1.86	1.79	0.72	0.83
15	A	83	83	8.54	1.79	0.69	0.82

Unscaled Zero Point Vibrational Energy (zpe) 7977.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7977.7 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/Def2TZVPP

A	B	C
0.11872	0.08841	0.05399

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

Geometric Data calculated at BLYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	-0.005	0.535
C2	-0.671	-1.314	0.233
H3	0.237	0.107	1.613
Cl4	1.757	-0.210	-0.176
Cl5	-0.747	1.453	-0.061
O6	-1.722	-1.389	-0.352
H7	-0.129	-2.208	0.620

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5424	1.0937	1.8271	1.7822	2.4439	2.2145
C2	1.5424		2.1793	2.6981	2.7842	1.2052	1.1141
H3	1.0937	2.1793		2.3687	2.3619	3.1524	2.5453
Cl4	1.8271	2.6981	2.3687		3.0080	3.6769	2.8598
Cl5	1.7822	2.7842	2.3619	3.0080		3.0190	3.7744
O6	2.4439	1.2052	3.1524	3.6769	3.0190		2.0378
H7	2.2145	1.1141	2.5453	2.8598	3.7744	2.0378

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	125.160	C1	C2	H7	111.934
C2	C1	H3	110.367	C2	C1	Cl4	106.094
C2	C1	Cl5	113.550	H3	C1	Cl4	105.628
H3	C1	Cl5	108.027	Cl4	C1	Cl5	112.897
O6	C2	H7	122.907

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.070
2	C	0.056
3	H	0.147
4	Cl	-0.106
5	Cl	-0.070
6	O	-0.181
7	H	0.083

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

	x	y	z	Total
	1.219	-0.488	1.962	2.361
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.273	-2.348	-1.364
y	-2.348	-42.329	-1.747
z	-1.364	-1.747	-40.540

Traceless
	x	y	z
x	-5.838	-2.348	-1.364
y	-2.348	1.577	-1.747
z	-1.364	-1.747	4.261

Polar
3z²-r²	8.523
x²-y²	-4.944
xy	-2.348
xz	-1.364
yz	-1.747

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

	x	y	z
x	9.452	-0.560	0.235
y	-0.560	8.327	-0.330
z	0.235	-0.330	5.874

<r²> (average value of r²) Å²

<r²>	189.525
(<r²>)^1/2	13.767

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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: BLYP/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)