CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/aug-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/aug-cc-pVDZ

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-1072.503212
Energy at 298.15K
HF Energy	-1072.503212
Nuclear repulsion energy	263.615274

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/aug-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	3028	3010	4.34	94.00	0.15	0.25
2	A	2852	2834	56.30	164.91	0.29	0.45
3	A	1764	1753	141.80	26.27	0.39	0.56
4	A	1327	1319	9.30	2.94	0.42	0.59
5	A	1191	1184	12.41	2.45	0.73	0.85
6	A	1137	1130	7.76	5.07	0.68	0.81
7	A	981	975	15.67	1.56	0.41	0.58
8	A	891	886	6.52	4.11	0.45	0.62
9	A	759	754	77.54	5.34	0.66	0.79
10	A	620	616	36.33	14.29	0.07	0.13
11	A	589	585	39.72	7.90	0.39	0.56
12	A	322	320	2.52	3.78	0.12	0.21
13	A	263	261	3.34	4.13	0.61	0.76
14	A	206	205	2.25	1.26	0.64	0.78
15	A	84	83	8.46	1.58	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 8006.7 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 7957.8 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/aug-cc-pVDZ

A	B	C
0.12051	0.08879	0.05441

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.091	-0.010	0.532
C2	-0.681	-1.303	0.221
H3	0.238	0.093	1.623
Cl4	1.748	-0.228	-0.175
Cl5	-0.721	1.452	-0.060
O6	-1.752	-1.351	-0.341
H7	-0.137	-2.219	0.578

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5372	1.1058	1.8143	1.7743	2.4408	2.2207
C2	1.5372		2.1812	2.6851	2.7692	1.2109	1.1236
H3	1.1058	2.1812		2.3701	2.3659	3.1469	2.5646
Cl4	1.8143	2.6851	2.3701		2.9884	3.6793	2.8430
Cl5	1.7743	2.7692	2.3659	2.9884		2.9997	3.7712
O6	2.4408	1.2109	3.1469	3.6793	2.9997		2.0511
H7	2.2207	1.1236	2.5646	2.8430	3.7712	2.0511

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.870	C1	C2	H7	112.219
C2	C1	H3	110.170	C2	C1	Cl4	106.186
C2	C1	Cl5	113.299	H3	C1	Cl4	105.953
H3	C1	Cl5	108.222	Cl4	C1	Cl5	112.763
O6	C2	H7	122.911

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.554
2	C	1.033
3	H	0.029
4	Cl	0.041
5	Cl	0.041
6	O	-0.396
7	H	-0.194

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

	x	y	z	Total
	1.246	-0.582	1.946	2.383
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.582	-2.244	-1.360
y	-2.244	-42.299	-1.711
z	-1.360	-1.711	-40.715

Traceless
	x	y	z
x	-6.075	-2.244	-1.360
y	-2.244	1.850	-1.711
z	-1.360	-1.711	4.225

Polar
3z²-r²	8.450
x²-y²	-5.283
xy	-2.244
xz	-1.360
yz	-1.711

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

	x	y	z
x	10.344	-0.492	0.272
y	-0.492	9.289	-0.252
z	0.272	-0.252	6.831

<r²> (average value of r²) Å²

<r²>	188.331
(<r²>)^1/2	13.723

	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/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)