CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311+G(3df,2p)

	hartrees
Energy at 0K	-1072.675407
Energy at 298.15K
HF Energy	-1072.675407
Nuclear repulsion energy	267.832001

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/6-311+G(3df,2p)

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	3103	3103	5.93	79.75	0.15	0.26
2	A	2945	2945	47.10	131.09	0.29	0.45
3	A	1871	1871	156.51	20.03	0.39	0.56
4	A	1393	1393	11.96	2.77	0.37	0.54
5	A	1265	1265	10.55	2.07	0.75	0.86
6	A	1212	1212	9.65	4.24	0.69	0.82
7	A	1038	1038	15.03	1.69	0.40	0.58
8	A	943	943	8.55	3.16	0.53	0.70
9	A	822	822	74.24	5.11	0.68	0.81
10	A	659	659	36.36	11.50	0.07	0.14
11	A	623	623	29.57	5.49	0.38	0.55
12	A	344	344	1.72	3.06	0.12	0.22
13	A	278	278	3.56	3.07	0.63	0.77
14	A	217	217	3.02	0.99	0.63	0.77
15	A	89	89	9.83	1.28	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8400.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8400.9 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 HSEh1PBE/6-311+G(3df,2p)

A	B	C
0.12506	0.09127	0.05600

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

Geometric Data calculated at HSEh1PBE/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.096	-0.016	0.516
C2	-0.705	-1.274	0.202
H3	0.228	0.068	1.596
Cl4	1.718	-0.258	-0.169
Cl5	-0.672	1.442	-0.058
O6	-1.773	-1.283	-0.321
H7	-0.180	-2.197	0.517

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5244	1.0903	1.7770	1.7450	2.4087	2.1985
C2	1.5244		2.1477	2.6533	2.7285	1.1891	1.1075
H3	1.0903	2.1477		2.3324	2.3304	3.0823	2.5416
Cl4	1.7770	2.6533	2.3324		2.9346	3.6417	2.7988
Cl5	1.7450	2.7285	2.3304	2.9346		2.9511	3.7166
O6	2.4087	1.1891	3.0823	3.6417	2.9511		2.0182
H7	2.1985	1.1075	2.5416	2.7988	3.7166	2.0182

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.708	C1	C2	H7	112.339
C2	C1	H3	109.331	C2	C1	Cl4	106.721
C2	C1	Cl5	112.964	H3	C1	Cl4	106.395
H3	C1	Cl5	108.336	Cl4	C1	Cl5	112.858
O6	C2	H7	122.954

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.232
2	C	0.777
3	H	0.207
4	Cl	-0.164
5	Cl	-0.181
6	O	-0.551
7	H	0.144

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

	x	y	z	Total
	1.349	-0.660	1.920	2.437
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.540	-2.206	-1.359
y	-2.206	-41.714	-1.643
z	-1.359	-1.643	-40.410

Traceless
	x	y	z
x	-6.479	-2.206	-1.359
y	-2.206	2.261	-1.643
z	-1.359	-1.643	4.217

Polar
3z²-r²	8.434
x²-y²	-5.827
xy	-2.206
xz	-1.359
yz	-1.643

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

	x	y	z
x	9.610	-0.510	0.215
y	-0.510	8.662	-0.220
z	0.215	-0.220	6.498

<r²> (average value of r²) Å²

<r²>	183.351
(<r²>)^1/2	13.541

	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/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)