CCCBDB calculation results Page

using model chemistry: TPSSh/6-31G**

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/6-31G**

Rotational Constants (cm^-1) from geometry optimized at TPSSh/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31G**

	hartrees
Energy at 0K	-1073.013056
Energy at 298.15K
HF Energy	-1073.013056
Nuclear repulsion energy	264.538663

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/6-31G**

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	3123	2994	3.79	89.84	0.23	0.37
2	A	2963	2841	59.02	146.26	0.32	0.48
3	A	1836	1760	128.79	15.83	0.43	0.60
4	A	1402	1344	14.68	5.12	0.68	0.81
5	A	1264	1212	14.24	5.80	0.74	0.85
6	A	1222	1172	12.47	10.81	0.73	0.84
7	A	1023	980	12.77	2.68	0.56	0.71
8	A	925	887	11.89	6.19	0.61	0.75
9	A	785	753	89.48	6.32	0.67	0.80
10	A	637	611	41.89	9.87	0.10	0.18
11	A	600	575	43.01	8.18	0.43	0.60
12	A	335	321	2.01	3.81	0.22	0.37
13	A	267	256	3.87	6.19	0.65	0.79
14	A	213	204	2.46	1.62	0.71	0.83
15	A	85	81	9.94	2.11	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 8339.2 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 7994.8 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/6-31G**

A	B	C
0.12351	0.08820	0.05450

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

Geometric Data calculated at TPSSh/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	-0.021	0.521
C2	-0.695	-1.297	0.193
H3	0.232	0.071	1.600
Cl4	1.753	-0.238	-0.168
Cl5	-0.706	1.445	-0.059
O6	-1.787	-1.307	-0.315
H7	-0.152	-2.217	0.486

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5371	1.0919	1.8057	1.7696	2.4299	2.2101
C2	1.5371		2.1706	2.6913	2.7534	1.2046	1.1077
H3	1.0919	2.1706		2.3529	2.3490	3.1058	2.5740
Cl4	1.8057	2.6913	2.3529		2.9816	3.7006	2.8236
Cl5	1.7696	2.7534	2.3490	2.9816		2.9680	3.7434
O6	2.4299	1.2046	3.1058	3.7006	2.9680		2.0352
H7	2.2101	1.1077	2.5740	2.8236	3.7434	2.0352

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.376	C1	C2	H7	112.346
C2	C1	H3	110.154	C2	C1	Cl4	106.967
C2	C1	Cl5	112.558	H3	C1	Cl4	105.950
H3	C1	Cl5	108.001	Cl4	C1	Cl5	113.009
O6	C2	H7	123.276

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.398
2	C	0.318
3	H	0.241
4	Cl	-0.000
5	Cl	0.039
6	O	-0.336
7	H	0.137

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

	x	y	z	Total
	1.082	-0.898	2.004	2.448
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	7.900	-0.712	0.189
y	-0.712	6.794	-0.330
z	0.189	-0.330	4.328

<r²> (average value of r²) Å²

<r²>	187.139
(<r²>)^1/2	13.680

	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/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)