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	-1073.104327
Energy at 298.15K
HF Energy	-1073.104327
Nuclear repulsion energy	264.953064

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	3120	3005	6.13	84.84	0.21	0.34
2	A	2946	2837	70.09	157.79	0.33	0.50
3	A	1829	1761	153.72	17.33	0.50	0.67
4	A	1405	1354	17.47	4.20	0.58	0.73
5	A	1274	1227	18.25	4.85	0.73	0.84
6	A	1235	1190	10.47	8.79	0.74	0.85
7	A	1020	982	15.15	2.44	0.54	0.70
8	A	922	888	12.39	5.12	0.61	0.76
9	A	781	752	89.77	6.36	0.71	0.83
10	A	633	609	40.86	9.56	0.09	0.16
11	A	605	583	52.83	8.84	0.44	0.61
12	A	332	320	2.57	3.27	0.24	0.39
13	A	269	259	3.22	6.74	0.65	0.79
14	A	213	205	2.29	1.95	0.71	0.83
15	A	88	85	10.12	2.22	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 8335.5 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 8028.8 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
0.12257	0.08909	0.05481

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	-0.015	0.527
C2	-0.691	-1.296	0.211
H3	0.237	0.086	1.602
Cl4	1.745	-0.233	-0.172
Cl5	-0.712	1.445	-0.059
O6	-1.758	-1.326	-0.331
H7	-0.161	-2.210	0.544

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5360	1.0894	1.8052	1.7677	2.4265	2.2096
C2	1.5360		2.1702	2.6855	2.7543	1.1972	1.1074
H3	1.0894	2.1702		2.3497	2.3463	3.1168	2.5593
Cl4	1.8052	2.6855	2.3497		2.9771	3.6732	2.8381
Cl5	1.7677	2.7543	2.3463	2.9771		2.9739	3.7445
O6	2.4265	1.1972	3.1168	3.6732	2.9739		2.0244
H7	2.2096	1.1074	2.5593	2.8381	3.7445	2.0244

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.732	C1	C2	H7	112.410
C2	C1	H3	110.350	C2	C1	Cl4	106.705
C2	C1	Cl5	112.775	H3	C1	Cl4	105.877
H3	C1	Cl5	108.056	Cl4	C1	Cl5	112.867
O6	C2	H7	122.858

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.466
2	C	0.176
3	H	0.318
4	Cl	-0.010
5	Cl	0.022
6	O	-0.238
7	H	0.199

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

	x	y	z	Total
	1.068	-0.859	2.050	2.466
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	8.218	-0.830	0.155
y	-0.830	7.023	-0.407
z	0.155	-0.407	4.414

<r²> (average value of r²) Å²

<r²>	186.949
(<r²>)^1/2	13.673

	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)