CCCBDB calculation results Page

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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 HSEh1PBE/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-1072.689919
Energy at 298.15K
HF Energy	-1072.689919
Nuclear repulsion energy	267.273384

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 HSEh1PBE/aug-cc-pVTZ

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	3113	2994	5.62	81.19	0.15	0.26
2	A	2950	2837	46.79	136.64	0.28	0.43
3	A	1862	1791	154.65	20.33	0.40	0.57
4	A	1392	1339	12.32	2.72	0.34	0.51
5	A	1264	1216	10.23	2.17	0.75	0.86
6	A	1211	1164	9.61	4.59	0.68	0.81
7	A	1037	998	14.93	1.60	0.37	0.54
8	A	941	905	8.35	3.10	0.53	0.69
9	A	817	786	75.12	5.30	0.69	0.81
10	A	654	629	35.45	12.98	0.07	0.13
11	A	621	597	32.22	5.74	0.39	0.56
12	A	342	329	1.81	3.24	0.12	0.22
13	A	274	264	3.65	3.14	0.61	0.76
14	A	216	208	2.80	0.99	0.64	0.78
15	A	88	85	9.81	1.26	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8391.4 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 8070.8 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 HSEh1PBE/aug-cc-pVTZ

A	B	C
0.12445	0.09092	0.05576

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.095	-0.016	0.519
C2	-0.695	-1.280	0.203
H3	0.227	0.072	1.596
Cl4	1.724	-0.247	-0.169
Cl5	-0.686	1.441	-0.058
O6	-1.764	-1.299	-0.322
H7	-0.163	-2.198	0.518

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5236	1.0893	1.7830	1.7512	2.4099	2.1971
C2	1.5236		2.1493	2.6563	2.7341	1.1908	1.1068
H3	1.0893	2.1493		2.3364	2.3337	3.0859	2.5429
Cl4	1.7830	2.6563	2.3364		2.9441	3.6459	2.8000
Cl5	1.7512	2.7341	2.3337	2.9441		2.9569	3.7217
O6	2.4099	1.1908	3.0859	3.6459	2.9569		2.0188
H7	2.1971	1.1068	2.5429	2.8000	3.7217	2.0188

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.750	C1	C2	H7	112.324
C2	C1	H3	109.562	C2	C1	Cl4	106.637
C2	C1	Cl5	113.028	H3	C1	Cl4	106.342
H3	C1	Cl5	108.222	Cl4	C1	Cl5	112.818
O6	C2	H7	122.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.217
2	C	0.103
3	H	0.208
4	Cl	-0.236
5	Cl	-0.203
6	O	-0.502
7	H	0.414

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

	x	y	z	Total
	1.345	-0.654	1.941	2.451
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.504	-2.243	-1.320
y	-2.243	-41.786	-1.656
z	-1.320	-1.656	-40.287

Traceless
	x	y	z
x	-6.467	-2.243	-1.320
y	-2.243	2.109	-1.656
z	-1.320	-1.656	4.358

Polar
3z²-r²	8.716
x²-y²	-5.717
xy	-2.243
xz	-1.320
yz	-1.656

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

	x	y	z
x	9.746	-0.508	0.215
y	-0.508	8.796	-0.216
z	0.215	-0.216	6.625

<r²> (average value of r²) Å²

<r²>	183.978
(<r²>)^1/2	13.564

	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: HSEh1PBE/aug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)