CCCBDB calculation results Page

using model chemistry: M06-2X/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 M06-2X/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at M06-2X/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/aug-cc-pVDZ

	hartrees
Energy at 0K	-1072.953994
Energy at 298.15K
HF Energy	-1072.953994
Nuclear repulsion energy	266.297028

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 M06-2X/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	3143	3143	5.59	80.95	0.16	0.27
2	A	3010	3010	37.41	135.43	0.27	0.42
3	A	1888	1888	153.24	16.81	0.40	0.57
4	A	1387	1387	14.30	2.44	0.34	0.50
5	A	1256	1256	10.39	1.91	0.75	0.86
6	A	1209	1209	10.77	4.72	0.68	0.81
7	A	1047	1047	15.31	1.68	0.37	0.54
8	A	941	941	6.24	3.55	0.57	0.73
9	A	836	836	78.44	6.63	0.71	0.83
10	A	655	655	35.57	14.24	0.07	0.13
11	A	617	617	29.09	5.64	0.41	0.58
12	A	346	346	1.37	3.23	0.15	0.26
13	A	277	277	3.70	3.09	0.62	0.76
14	A	223	223	2.97	0.99	0.66	0.79
15	A	88	88	10.97	1.33	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 8460.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8460.0 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 M06-2X/aug-cc-pVDZ

A	B	C
0.12502	0.08964	0.05531

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

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.097	-0.028	0.521
C2	-0.710	-1.285	0.186
H3	0.224	0.053	1.606
Cl4	1.734	-0.257	-0.167
Cl5	-0.674	1.445	-0.058
O6	-1.797	-1.269	-0.311
H7	-0.185	-2.224	0.459

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5307	1.0947	1.7901	1.7612	2.4129	2.2145
C2	1.5307		2.1625	2.6749	2.7410	1.1951	1.1105
H3	1.0947	2.1625		2.3486	2.3482	3.0833	2.5816
Cl4	1.7901	2.6749	2.3486		2.9508	3.6762	2.8180
Cl5	1.7612	2.7410	2.3482	2.9508		2.9488	3.7376
O6	2.4129	1.1951	3.0833	3.6762	2.9488		2.0258
H7	2.2145	1.1105	2.5816	2.8180	3.7376	2.0258

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.088	C1	C2	H7	112.994
C2	C1	H3	109.803	C2	C1	Cl4	107.061
C2	C1	Cl5	112.560	H3	C1	Cl4	106.503
H3	C1	Cl5	108.351	Cl4	C1	Cl5	112.382
O6	C2	H7	122.917

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.720
2	C	1.108
3	H	-0.011
4	Cl	0.125
5	Cl	0.153
6	O	-0.407
7	H	-0.248

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

	x	y	z	Total
	1.346	-0.814	1.943	2.500
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.009	-2.173	-1.300
y	-2.173	-41.678	-1.638
z	-1.300	-1.638	-40.558

Traceless
	x	y	z
x	-6.892	-2.173	-1.300
y	-2.173	2.606	-1.638
z	-1.300	-1.638	4.286

Polar
3z²-r²	8.571
x²-y²	-6.332
xy	-2.173
xz	-1.300
yz	-1.638

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

	x	y	z
x	9.523	-0.573	0.185
y	-0.573	8.525	-0.216
z	0.185	-0.216	6.392

<r²> (average value of r²) Å²

<r²>	185.264
(<r²>)^1/2	13.611

	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: M06-2X/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)