CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/cc-pVDZ

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/cc-pVDZ

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-1072.483210
Energy at 298.15K
HF Energy	-1072.483210
Nuclear repulsion energy	263.535004

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/cc-pVDZ

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	3023	3006	3.60	99.20	0.18	0.31
2	A	2832	2816	70.58	170.22	0.32	0.48
3	A	1792	1782	135.72	17.19	0.46	0.63
4	A	1328	1320	10.73	5.52	0.63	0.77
5	A	1194	1187	13.18	4.56	0.74	0.85
6	A	1139	1133	9.07	9.48	0.73	0.85
7	A	984	978	12.18	1.95	0.64	0.78
8	A	892	886	9.16	6.09	0.60	0.75
9	A	763	759	81.27	4.41	0.67	0.80
10	A	622	618	38.83	9.55	0.09	0.16
11	A	590	587	43.74	7.74	0.44	0.61
12	A	326	324	2.30	3.54	0.21	0.35
13	A	264	262	2.95	7.17	0.64	0.78
14	A	209	208	1.80	1.89	0.70	0.82
15	A	89	88	6.91	2.25	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 8022.6 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 7976.1 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/cc-pVDZ

A	B	C
0.12143	0.08820	0.05433

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.096	-0.012	0.530
C2	-0.678	-1.306	0.215
H3	0.242	0.091	1.624
Cl4	1.755	-0.219	-0.174
Cl5	-0.732	1.444	-0.059
O6	-1.753	-1.349	-0.336
H7	-0.116	-2.221	0.562

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5401	1.1086	1.8134	1.7761	2.4404	2.2186
C2	1.5401		2.1871	2.6927	2.7641	1.2085	1.1284
H3	1.1086	2.1871		2.3707	2.3686	3.1452	2.5693
Cl4	1.8134	2.6927	2.3707		2.9937	3.6887	2.8369
Cl5	1.7761	2.7641	2.3686	2.9937		2.9866	3.7677
O6	2.4404	1.2085	3.1452	3.6887	2.9866		2.0604
H7	2.2186	1.1284	2.5693	2.8369	3.7677	2.0604

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.776	C1	C2	H7	111.563
C2	C1	H3	110.260	C2	C1	Cl4	106.546
C2	C1	Cl5	112.731	H3	C1	Cl4	105.916
H3	C1	Cl5	108.151	Cl4	C1	Cl5	113.024
O6	C2	H7	123.661

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.211
2	C	0.206
3	H	0.133
4	Cl	-0.035
5	Cl	-0.002
6	O	-0.116
7	H	0.025

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

	x	y	z	Total
	0.994	-0.629	1.815	2.163
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.117	-1.958	-1.056
y	-1.958	-41.572	-1.423
z	-1.056	-1.423	-39.936

Traceless
	x	y	z
x	-5.363	-1.958	-1.056
y	-1.958	1.455	-1.423
z	-1.056	-1.423	3.908

Polar
3z²-r²	7.817
x²-y²	-4.545
xy	-1.958
xz	-1.056
yz	-1.423

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

	x	y	z
x	8.081	-0.725	0.211
y	-0.725	7.086	-0.396
z	0.211	-0.396	4.475

<r²> (average value of r²) Å²

<r²>	187.876
(<r²>)^1/2	13.707

	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/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)