CCCBDB calculation results Page

using model chemistry: TPSSh/3-21G*

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/3-21G*

Rotational Constants (cm^-1) from geometry optimized at TPSSh/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/3-21G*

	hartrees
Energy at 0K	-1067.984370
Energy at 298.15K
HF Energy	-1067.984370
Nuclear repulsion energy	263.256861

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/3-21G*

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	3126	3019	2.40	85.99	0.23	0.38
2	A	2970	2868	53.19	135.87	0.33	0.49
3	A	1723	1663	77.19	11.72	0.44	0.61
4	A	1410	1362	9.73	6.62	0.71	0.83
5	A	1264	1220	12.80	7.62	0.75	0.86
6	A	1224	1182	9.83	12.71	0.72	0.84
7	A	1019	984	13.28	4.89	0.59	0.74
8	A	906	875	17.15	3.37	0.64	0.78
9	A	758	732	68.88	5.57	0.70	0.82
10	A	623	601	38.16	11.63	0.10	0.19
11	A	593	572	53.60	10.46	0.42	0.59
12	A	337	325	3.21	3.83	0.22	0.36
13	A	265	256	3.41	7.22	0.61	0.76
14	A	216	208	2.61	1.77	0.70	0.82
15	A	102	99	8.98	2.11	0.70	0.83

Unscaled Zero Point Vibrational Energy (zpe) 8266.5 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 7983.0 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/3-21G*

A	B	C
0.12340	0.08703	0.05436

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

Geometric Data calculated at TPSSh/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.104	-0.014	0.549
C2	-0.669	-1.304	0.215
H3	0.250	0.089	1.627
Cl4	1.765	-0.210	-0.178
Cl5	-0.743	1.428	-0.061
O6	-1.764	-1.336	-0.337
H7	-0.109	-2.199	0.535

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5404	1.0923	1.8235	1.7798	2.4532	2.1948
C2	1.5404		2.1857	2.6973	2.7465	1.2261	1.1031
H3	1.0923	2.1857		2.3750	2.3715	3.1525	2.5600
Cl4	1.8235	2.6973	2.3750		2.9974	3.7070	2.8237
Cl5	1.7798	2.7465	2.3715	2.9974		2.9586	3.7292
O6	2.4532	1.2261	3.1525	3.7070	2.9586		2.0599
H7	2.1948	1.1031	2.5600	2.8237	3.7292	2.0599

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.551	C1	C2	H7	111.178
C2	C1	H3	111.102	C2	C1	Cl4	106.308
C2	C1	Cl5	111.423	H3	C1	Cl4	106.363
H3	C1	Cl5	108.958	Cl4	C1	Cl5	112.574
O6	C2	H7	124.270

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.556
2	C	0.279
3	H	0.327
4	Cl	0.025
5	Cl	0.064
6	O	-0.364
7	H	0.225

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

	x	y	z	Total
	0.997	-0.965	2.090	2.509
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	7.618	-0.790	0.190
y	-0.790	6.336	-0.361
z	0.190	-0.361	4.004

<r²> (average value of r²) Å²

<r²>	188.293
(<r²>)^1/2	13.722

	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/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)