CCCBDB calculation results Page

using model chemistry: wB97X-D/CEP-121G*

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/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/CEP-121G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/CEP-121G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/CEP-121G*

	hartrees
Energy at 0K	-58.323760
Energy at 298.15K
HF Energy	-58.323760
Nuclear repulsion energy	84.815116

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/CEP-121G*

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	3136	3136	8.23	84.92	0.20	0.34
2	A	2983	2983	60.13	140.94	0.31	0.47
3	A	1844	1844	159.63	16.92	0.42	0.59
4	A	1409	1409	16.71	3.87	0.63	0.77
5	A	1287	1287	15.67	4.12	0.68	0.81
6	A	1250	1250	14.65	8.26	0.74	0.85
7	A	1037	1037	14.04	2.56	0.50	0.67
8	A	939	939	11.71	6.10	0.62	0.77
9	A	825	825	90.90	7.90	0.68	0.81
10	A	652	652	41.16	10.71	0.08	0.14
11	A	616	616	36.30	6.69	0.50	0.67
12	A	345	345	1.63	3.48	0.21	0.34
13	A	276	276	3.78	5.44	0.64	0.78
14	A	217	217	2.92	1.54	0.71	0.83
15	A	87	87	11.71	2.03	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8452.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8452.0 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 wB97X-D/CEP-121G*

A	B	C
0.12246	0.08823	0.05427

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

Geometric Data calculated at wB97X-D/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.099	-0.024	0.520
C2	-0.719	-1.294	0.187
H3	0.222	0.056	1.602
Cl4	1.748	-0.263	-0.167
Cl5	-0.678	1.462	-0.059
O6	-1.813	-1.287	-0.311
H7	-0.190	-2.228	0.467

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5462	1.0918	1.8026	1.7744	2.4374	2.2229
C2	1.5462		2.1701	2.6970	2.7671	1.2025	1.1090
H3	1.0918	2.1701		2.3582	2.3547	3.0992	2.5836
Cl4	1.8026	2.6970	2.3582		2.9791	3.7085	2.8319
Cl5	1.7744	2.7671	2.3547	2.9791		2.9848	3.7588
O6	2.4374	1.2025	3.0992	3.7085	2.9848		2.0308
H7	2.2229	1.1090	2.5836	2.8319	3.7588	2.0308

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.463	C1	C2	H7	112.646
C2	C1	H3	109.488	C2	C1	Cl4	107.038
C2	C1	Cl5	112.696	H3	C1	Cl4	106.528
H3	C1	Cl5	108.109	Cl4	C1	Cl5	112.780
O6	C2	H7	122.888

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.181
2	C	0.074
3	H	0.264
4	Cl	-0.064
5	Cl	-0.036
6	O	-0.217
7	H	0.160

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

	x	y	z	Total
	1.298	-0.856	2.041	2.566
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.415	-2.244	-1.252
y	-2.244	-40.002	-1.638
z	-1.252	-1.638	-38.671

Traceless
	x	y	z
x	-7.078	-2.244	-1.252
y	-2.244	2.541	-1.638
z	-1.252	-1.638	4.537

Polar
3z²-r²	9.074
x²-y²	-6.413
xy	-2.244
xz	-1.252
yz	-1.638

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

	x	y	z
x	8.280	-0.722	0.179
y	-0.722	7.218	-0.333
z	0.179	-0.333	4.898

<r²> (average value of r²) Å²

<r²>	114.431
(<r²>)^1/2	10.697

	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/CEP-121G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)