CCCBDB calculation results Page

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

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

Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-1072.641090
Energy at 298.15K
HF Energy	-1072.641090
Nuclear repulsion energy	267.384083

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-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	2993	5.72	80.84	0.15	0.26
2	A	2954	2840	45.82	135.36	0.28	0.43
3	A	1863	1792	153.96	20.18	0.39	0.56
4	A	1391	1337	12.41	2.68	0.35	0.51
5	A	1264	1215	10.15	2.14	0.75	0.86
6	A	1210	1164	9.56	4.58	0.68	0.81
7	A	1038	998	15.26	1.57	0.37	0.54
8	A	942	906	8.10	3.12	0.52	0.69
9	A	822	790	75.28	5.31	0.68	0.81
10	A	656	631	35.15	12.87	0.07	0.13
11	A	622	598	30.99	5.54	0.39	0.56
12	A	342	329	1.71	3.18	0.12	0.22
13	A	274	264	3.68	3.09	0.62	0.76
14	A	216	208	2.83	0.97	0.64	0.78
15	A	88	85	9.83	1.26	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8397.3 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 8074.0 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-pVTZ

A	B	C
0.12462	0.09098	0.05581

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

Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.095	-0.017	0.518
C2	-0.697	-1.279	0.202
H3	0.227	0.071	1.597
Cl4	1.722	-0.250	-0.169
Cl5	-0.682	1.441	-0.058
O6	-1.767	-1.295	-0.321
H7	-0.168	-2.199	0.515

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5236	1.0898	1.7814	1.7502	2.4098	2.1982
C2	1.5236		2.1499	2.6551	2.7328	1.1912	1.1068
H3	1.0898	2.1499		2.3361	2.3327	3.0854	2.5454
Cl4	1.7814	2.6551	2.3361		2.9418	3.6458	2.8002
Cl5	1.7502	2.7328	2.3327	2.9418		2.9553	3.7211
O6	2.4098	1.1912	3.0854	3.6458	2.9553		2.0187
H7	2.1982	1.1068	2.5454	2.8002	3.7211	2.0187

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.715	C1	C2	H7	112.409
C2	C1	H3	109.581	C2	C1	Cl4	106.642
C2	C1	Cl5	113.001	H3	C1	Cl4	106.393
H3	C1	Cl5	108.189	Cl4	C1	Cl5	112.811
O6	C2	H7	122.876

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.191
2	C	0.076
3	H	0.226
4	Cl	-0.234
5	Cl	-0.202
6	O	-0.487
7	H	0.429

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

	x	y	z	Total
	1.348	-0.661	1.939	2.452
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.497	-2.235	-1.315
y	-2.235	-41.750	-1.648
z	-1.315	-1.648	-40.266

Traceless
	x	y	z
x	-6.490	-2.235	-1.315
y	-2.235	2.132	-1.648
z	-1.315	-1.648	4.358

Polar
3z²-r²	8.716
x²-y²	-5.748
xy	-2.235
xz	-1.315
yz	-1.648

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

	x	y	z
x	9.719	-0.506	0.214
y	-0.506	8.776	-0.214
z	0.214	-0.214	6.612

<r²> (average value of r²) Å²

<r²>	183.826
(<r²>)^1/2	13.558

	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-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)