CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-1072.578609
Energy at 298.15K
HF Energy	-1072.578609
Nuclear repulsion energy	266.303642

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 PBE1PBE/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	3123	3003	5.55	82.61	0.15	0.26
2	A	2970	2856	45.20	137.92	0.28	0.43
3	A	1860	1789	149.83	20.38	0.39	0.56
4	A	1378	1325	12.00	2.62	0.35	0.52
5	A	1251	1203	11.02	2.07	0.75	0.86
6	A	1196	1150	9.68	4.80	0.68	0.81
7	A	1038	998	14.76	1.39	0.39	0.56
8	A	940	903	6.04	3.62	0.51	0.68
9	A	823	792	80.45	5.92	0.69	0.82
10	A	656	631	36.67	13.04	0.07	0.14
11	A	617	594	29.51	5.95	0.38	0.55
12	A	343	329	1.63	3.18	0.13	0.23
13	A	276	265	3.63	3.19	0.63	0.77
14	A	216	207	3.00	0.99	0.64	0.78
15	A	89	85	10.21	1.37	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8387.0 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 8064.9 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.12411	0.09005	0.05534

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.095	-0.023	0.519
C2	-0.708	-1.281	0.196
H3	0.226	0.062	1.606
Cl4	1.730	-0.258	-0.169
Cl5	-0.675	1.449	-0.058
O6	-1.789	-1.284	-0.318
H7	-0.179	-2.213	0.499

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5267	1.0975	1.7897	1.7579	2.4165	2.2079
C2	1.5267		2.1587	2.6684	2.7418	1.1973	1.1135
H3	1.0975	2.1587		2.3477	2.3458	3.0939	2.5623
Cl4	1.7897	2.6684	2.3477		2.9510	3.6681	2.8130
Cl5	1.7579	2.7418	2.3458	2.9510		2.9629	3.7372
O6	2.4165	1.1973	3.0939	3.6681	2.9629		2.0298
H7	2.2079	1.1135	2.5623	2.8130	3.7372	2.0298

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.587	C1	C2	H7	112.551
C2	C1	H3	109.610	C2	C1	Cl4	106.877
C2	C1	Cl5	112.989	H3	C1	Cl4	106.321
H3	C1	Cl5	108.244	Cl4	C1	Cl5	112.574
O6	C2	H7	122.861

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.721
2	C	1.062
3	H	0.129
4	Cl	0.051
5	Cl	0.053
6	O	-0.445
7	H	-0.129

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

	x	y	z	Total
	1.343	-0.717	1.946	2.471
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.767	-2.216	-1.355
y	-2.216	-41.761	-1.655
z	-1.355	-1.655	-40.413

Traceless
	x	y	z
x	-6.680	-2.216	-1.355
y	-2.216	2.329	-1.655
z	-1.355	-1.655	4.351

Polar
3z²-r²	8.701
x²-y²	-6.006
xy	-2.216
xz	-1.355
yz	-1.655

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

	x	y	z
x	9.668	-0.529	0.221
y	-0.529	8.678	-0.219
z	0.221	-0.219	6.476

<r²> (average value of r²) Å²

<r²>	185.189
(<r²>)^1/2	13.608

	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: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)