CCCBDB calculation results Page

using model chemistry: TPSSh/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

Vibrational Frequencies calculated at TPSSh/6-311G**

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

Geometric Data calculated at TPSSh/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-311G**

	hartrees
Energy at 0K	-1073.106965
Energy at 298.15K
HF Energy	-1073.106965
Nuclear repulsion energy	264.943049

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 TPSSh/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	3113	3113	5.20	86.24	0.20	0.33
2	A	2936	2936	62.87	160.12	0.33	0.49
3	A	1826	1826	152.58	17.16	0.51	0.67
4	A	1394	1394	16.79	4.00	0.53	0.69
5	A	1260	1260	17.24	4.44	0.72	0.84
6	A	1219	1219	10.85	8.51	0.74	0.85
7	A	1021	1021	14.56	2.44	0.53	0.69
8	A	921	921	13.22	4.95	0.61	0.76
9	A	781	781	89.88	6.48	0.70	0.83
10	A	633	633	42.81	9.37	0.09	0.17
11	A	602	602	49.94	8.80	0.42	0.60
12	A	332	332	2.46	3.38	0.24	0.39
13	A	269	269	3.17	6.60	0.65	0.79
14	A	213	213	2.37	1.94	0.70	0.83
15	A	87	87	10.22	2.21	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 8302.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8302.9 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 TPSSh/6-311G**

A	B	C
0.12286	0.08894	0.05476

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

Geometric Data calculated at TPSSh/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.095	-0.018	0.525
C2	-0.695	-1.296	0.205
H3	0.235	0.080	1.601
Cl4	1.746	-0.237	-0.170
Cl5	-0.707	1.446	-0.058
O6	-1.767	-1.317	-0.327
H7	-0.160	-2.211	0.529

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5365	1.0895	1.8048	1.7678	2.4251	2.2077
C2	1.5365		2.1693	2.6879	2.7549	1.1973	1.1076
H3	1.0895	2.1693		2.3495	2.3463	3.1108	2.5595
Cl4	1.8048	2.6879	2.3495		2.9764	3.6791	2.8322
Cl5	1.7678	2.7549	2.3463	2.9764		2.9716	3.7436
O6	2.4251	1.1973	3.1108	3.6791	2.9716		2.0283
H7	2.2077	1.1076	2.5595	2.8322	3.7436	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	124.554	C1	C2	H7	112.204
C2	C1	H3	110.240	C2	C1	Cl4	106.837
C2	C1	Cl5	112.789	H3	C1	Cl4	105.874
H3	C1	Cl5	108.048	Cl4	C1	Cl5	112.837
O6	C2	H7	123.242

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.363
2	C	0.249
3	H	0.241
4	Cl	-0.020
5	Cl	0.012
6	O	-0.238
7	H	0.119

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

	x	y	z	Total
	1.073	-0.876	2.026	2.455
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.249	-0.826	0.146
y	-0.826	7.064	-0.407
z	0.146	-0.407	4.430

<r²> (average value of r²) Å²

<r²>	186.996
(<r²>)^1/2	13.675

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: TPSSh/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)