CCCBDB calculation results Page

using model chemistry: mPW1PW91/aug-cc-pVDZ

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 mPW1PW91/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-1073.052386
Energy at 298.15K
HF Energy	-1073.052386
Nuclear repulsion energy	266.117213

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 mPW1PW91/aug-cc-pVDZ

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	3129	2998	5.43	80.55	0.15	0.26
2	A	2976	2851	45.62	135.80	0.28	0.43
3	A	1859	1781	150.73	20.19	0.39	0.56
4	A	1384	1326	12.33	2.61	0.35	0.52
5	A	1254	1202	10.86	2.07	0.74	0.85
6	A	1200	1150	9.98	4.81	0.68	0.81
7	A	1038	995	14.62	1.43	0.40	0.57
8	A	940	901	6.40	3.47	0.52	0.68
9	A	820	785	80.59	6.00	0.69	0.82
10	A	654	627	37.10	13.27	0.07	0.14
11	A	616	591	30.90	6.14	0.38	0.55
12	A	342	328	1.68	3.23	0.13	0.23
13	A	275	264	3.65	3.22	0.62	0.77
14	A	215	206	3.01	1.01	0.64	0.78
15	A	88	85	10.39	1.35	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8394.6 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 8044.5 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.12386	0.08993	0.05525

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.094	-0.023	0.519
C2	-0.708	-1.282	0.197
H3	0.225	0.062	1.604
Cl4	1.732	-0.258	-0.168
Cl5	-0.676	1.451	-0.058
O6	-1.788	-1.286	-0.319
H7	-0.181	-2.213	0.500

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5270	1.0960	1.7920	1.7597	2.4167	2.2070
C2	1.5270		2.1584	2.6711	2.7445	1.1968	1.1120
H3	1.0960	2.1584		2.3480	2.3457	3.0936	2.5610
Cl4	1.7920	2.6711	2.3480		2.9539	3.6702	2.8155
Cl5	1.7597	2.7445	2.3457	2.9539		2.9660	3.7385
O6	2.4167	1.1968	3.0936	3.6702	2.9660		2.0277
H7	2.2070	1.1120	2.5610	2.8155	3.7385	2.0277

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.612	C1	C2	H7	112.553
C2	C1	H3	109.646	C2	C1	Cl4	106.912
C2	C1	Cl5	113.045	H3	C1	Cl4	106.269
H3	C1	Cl5	108.194	Cl4	C1	Cl5	112.546
O6	C2	H7	122.833

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.724
2	C	1.036
3	H	0.135
4	Cl	0.056
5	Cl	0.059
6	O	-0.437
7	H	-0.125

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

	x	y	z	Total
	1.345	-0.724	1.955	2.481
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.734	-2.225	-1.368
y	-2.225	-41.679	-1.671
z	-1.368	-1.671	-40.328

Traceless
	x	y	z
x	-6.730	-2.225	-1.368
y	-2.225	2.352	-1.671
z	-1.368	-1.671	4.378

Polar
3z²-r²	8.756
x²-y²	-6.054
xy	-2.225
xz	-1.368
yz	-1.671

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

	x	y	z
x	9.670	-0.531	0.218
y	-0.531	8.666	-0.216
z	0.218	-0.216	6.466

<r²> (average value of r²) Å²

<r²>	185.405
(<r²>)^1/2	13.616

	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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)