CCCBDB calculation results Page

using model chemistry: wB97X-D/6-31G**

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 wB97X-D/6-31G**

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G**

	hartrees
Energy at 0K	-1072.923942
Energy at 298.15K
HF Energy	-1072.923942
Nuclear repulsion energy	265.562578

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 wB97X-D/6-31G**

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	3140	3140	4.24	82.62	0.24	0.38
2	A	2987	2987	51.70	127.39	0.31	0.47
3	A	1899	1899	133.89	12.67	0.47	0.64
4	A	1414	1414	14.55	4.39	0.65	0.79
5	A	1284	1284	12.96	5.08	0.72	0.84
6	A	1248	1248	13.24	10.46	0.74	0.85
7	A	1045	1045	12.95	2.57	0.51	0.68
8	A	950	950	12.27	6.85	0.62	0.77
9	A	838	838	83.53	6.95	0.68	0.81
10	A	660	660	43.79	8.73	0.12	0.22
11	A	613	613	27.61	6.46	0.42	0.59
12	A	353	353	1.11	3.63	0.26	0.41
13	A	280	280	3.73	5.13	0.66	0.80
14	A	222	222	2.93	1.40	0.71	0.83
15	A	85	85	11.30	2.15	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8508.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8508.4 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 wB97X-D/6-31G**

A	B	C
0.12531	0.08842	0.05467

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

Geometric Data calculated at wB97X-D/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.099	-0.035	0.505
C2	-0.732	-1.280	0.165
H3	0.212	0.033	1.590
Cl4	1.744	-0.275	-0.160
Cl5	-0.657	1.455	-0.058
O6	-1.839	-1.248	-0.290
H7	-0.202	-2.223	0.403

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5352	1.0921	1.7908	1.7635	2.4204	2.2106
C2	1.5352		2.1553	2.6920	2.7455	1.1968	1.1073
H3	1.0921	2.1553		2.3459	2.3435	3.0623	2.5819
Cl4	1.7908	2.6920	2.3459		2.9615	3.7149	2.8104
Cl5	1.7635	2.7455	2.3435	2.9615		2.9594	3.7346
O6	2.4204	1.1968	3.0623	3.7149	2.9594		2.0270
H7	2.2106	1.1073	2.5819	2.8104	3.7346	2.0270

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.267	C1	C2	H7	112.550
C2	C1	H3	109.071	C2	C1	Cl4	107.827
C2	C1	Cl5	112.486	H3	C1	Cl4	106.387
H3	C1	Cl5	107.984	Cl4	C1	Cl5	112.863
O6	C2	H7	123.173

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.397
2	C	0.321
3	H	0.240
4	Cl	0.003
5	Cl	0.038
6	O	-0.343
7	H	0.137

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

	x	y	z	Total
	1.171	-0.999	1.945	2.480
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.630	-1.880	-1.082
y	-1.880	-41.109	-1.376
z	-1.082	-1.376	-39.839

Traceless
	x	y	z
x	-7.156	-1.880	-1.082
y	-1.880	2.626	-1.376
z	-1.082	-1.376	4.530

Polar
3z²-r²	9.060
x²-y²	-6.521
xy	-1.880
xz	-1.082
yz	-1.376

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

	x	y	z
x	7.598	-0.753	0.153
y	-0.753	6.593	-0.304
z	0.153	-0.304	4.231

<r²> (average value of r²) Å²

<r²>	186.309
(<r²>)^1/2	13.649

	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: wB97X-D/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)