CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/TZVP

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/TZVP

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-1072.537496
Energy at 298.15K
HF Energy	-1072.537496
Nuclear repulsion energy	263.624047

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/TZVP

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	3034	3000	4.08	95.24	0.17	0.29
2	A	2844	2812	61.44	164.80	0.31	0.48
3	A	1777	1757	147.76	23.18	0.37	0.54
4	A	1354	1339	9.78	4.47	0.59	0.75
5	A	1212	1198	15.99	5.43	0.75	0.86
6	A	1168	1155	9.01	7.16	0.72	0.84
7	A	986	975	14.11	2.20	0.53	0.70
8	A	894	884	11.20	5.38	0.56	0.71
9	A	757	748	74.42	5.67	0.64	0.78
10	A	618	611	38.91	9.69	0.12	0.21
11	A	591	584	50.03	9.68	0.46	0.63
12	A	324	321	2.65	2.96	0.18	0.30
13	A	263	260	3.55	6.77	0.63	0.77
14	A	210	208	1.96	2.13	0.73	0.84
15	A	83	82	9.31	2.06	0.67	0.80

Unscaled Zero Point Vibrational Energy (zpe) 8057.6 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 7965.8 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 PBEPBEultrafine/TZVP

A	B	C
0.12033	0.08871	0.05431

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.091	-0.006	0.529
C2	-0.659	-1.310	0.221
H3	0.233	0.100	1.613
Cl4	1.754	-0.203	-0.174
Cl5	-0.751	1.443	-0.060
O6	-1.722	-1.383	-0.339
H7	-0.099	-2.208	0.580

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5360	1.0980	1.8163	1.7759	2.4373	2.2115
C2	1.5360		2.1727	2.6837	2.7690	1.2045	1.1173
H3	1.0980	2.1727		2.3661	2.3602	3.1359	2.5507
Cl4	1.8163	2.6837	2.3661		2.9994	3.6747	2.8319
Cl5	1.7759	2.7690	2.3602	2.9994		3.0014	3.7637
O6	2.4373	1.2045	3.1359	3.6747	3.0014		2.0399
H7	2.2115	1.1173	2.5507	2.8319	3.7637	2.0399

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	125.154	C1	C2	H7	111.948
C2	C1	H3	110.040	C2	C1	Cl4	106.064
C2	C1	Cl5	113.254	H3	C1	Cl4	105.922
H3	C1	Cl5	108.086	Cl4	C1	Cl5	113.219
O6	C2	H7	122.898

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.124
2	C	0.048
3	H	0.215
4	Cl	-0.046
5	Cl	-0.013
6	O	-0.182
7	H	0.103

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

	x	y	z	Total
	1.219	-0.553	1.997	2.404
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.338	-2.404	-1.299
y	-2.404	-42.223	-1.677
z	-1.299	-1.677	-40.437

Traceless
	x	y	z
x	-6.008	-2.404	-1.299
y	-2.404	1.665	-1.677
z	-1.299	-1.677	4.343

Polar
3z²-r²	8.686
x²-y²	-5.115
xy	-2.404
xz	-1.299
yz	-1.677

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

	x	y	z
x	8.903	-0.634	0.266
y	-0.634	7.640	-0.348
z	0.266	-0.348	5.230

<r²> (average value of r²) Å²

<r²>	188.385
(<r²>)^1/2	13.725

	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/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)