CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/Def2TZVPP

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 PBEPBEultrafine/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/Def2TZVPP

	hartrees
Energy at 0K	-1072.558481
Energy at 298.15K
HF Energy	-1072.558481
Nuclear repulsion energy	265.187798

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 PBEPBEultrafine/Def2TZVPP

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	3020	3020	4.58	91.06	0.16	0.28
2	A	2836	2836	62.03	160.07	0.30	0.46
3	A	1776	1776	145.62	21.63	0.40	0.57
4	A	1342	1342	9.37	4.18	0.46	0.63
5	A	1206	1206	13.06	3.60	0.75	0.86
6	A	1157	1157	7.64	5.45	0.73	0.84
7	A	984	984	14.80	1.69	0.46	0.63
8	A	895	895	10.00	3.76	0.58	0.73
9	A	760	760	69.69	4.63	0.67	0.81
10	A	623	623	34.36	9.99	0.09	0.17
11	A	596	596	42.59	7.56	0.44	0.61
12	A	324	324	2.50	2.62	0.16	0.27
13	A	263	263	3.45	5.25	0.62	0.76
14	A	207	207	2.15	1.57	0.70	0.82
15	A	85	85	8.04	1.68	0.69	0.82

Unscaled Zero Point Vibrational Energy (zpe) 8035.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8035.3 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 PBEPBEultrafine/Def2TZVPP

A	B	C
0.12140	0.09010	0.05509

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

Geometric Data calculated at PBEPBEultrafine/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.094	-0.001	0.530
C2	-0.671	-1.298	0.226
H3	0.240	0.103	1.613
Cl4	1.735	-0.221	-0.176
Cl5	-0.725	1.442	-0.060
O6	-1.729	-1.358	-0.343
H7	-0.124	-2.200	0.595

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5353	1.0980	1.8001	1.7612	2.4338	2.2103
C2	1.5353		2.1715	2.6663	2.7554	1.2030	1.1173
H3	1.0980	2.1715		2.3538	2.3499	3.1362	2.5446
Cl4	1.8001	2.6663	2.3538		2.9720	3.6497	2.8224
Cl5	1.7612	2.7554	2.3499	2.9720		2.9878	3.7489
O6	2.4338	1.2030	3.1362	3.6497	2.9878		2.0404
H7	2.2103	1.1173	2.5446	2.8224	3.7489	2.0404

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.999	C1	C2	H7	111.906
C2	C1	H3	109.987	C2	C1	Cl4	105.873
C2	C1	Cl5	113.228	H3	C1	Cl4	106.074
H3	C1	Cl5	108.300	Cl4	C1	Cl5	113.129
O6	C2	H7	123.094

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.079
2	C	0.051
3	H	0.133
4	Cl	-0.092
5	Cl	-0.060
6	O	-0.179
7	H	0.069

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

	x	y	z	Total
	1.246	-0.481	1.900	2.323
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.808	-2.300	-1.284
y	-2.300	-41.948	-1.657
z	-1.284	-1.657	-40.259

Traceless
	x	y	z
x	-5.705	-2.300	-1.284
y	-2.300	1.586	-1.657
z	-1.284	-1.657	4.119

Polar
3z²-r²	8.238
x²-y²	-4.860
xy	-2.300
xz	-1.284
yz	-1.657

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

	x	y	z
x	9.286	-0.542	0.237
y	-0.542	8.236	-0.318
z	0.237	-0.318	5.833

<r²> (average value of r²) Å²

<r²>	186.088
(<r²>)^1/2	13.641

	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: PBEPBEultrafine/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)