CCCBDB calculation results Page

using model chemistry: B97D3/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 B97D3/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B97D3/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/cc-pVDZ

	hartrees
Energy at 0K	-1072.997163
Energy at 298.15K
HF Energy	-1072.997163
Nuclear repulsion energy	263.114466

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 B97D3/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	3046	3020	4.59	97.96	0.19	0.31
2	A	2843	2819	80.47	173.07	0.32	0.48
3	A	1796	1780	145.25	17.31	0.47	0.64
4	A	1351	1339	12.67	5.47	0.62	0.77
5	A	1215	1204	13.23	4.60	0.74	0.85
6	A	1158	1148	9.83	9.08	0.73	0.84
7	A	988	979	10.83	2.46	0.63	0.78
8	A	892	885	10.82	5.14	0.61	0.76
9	A	745	739	73.23	4.03	0.71	0.83
10	A	610	605	43.46	10.15	0.09	0.17
11	A	582	577	60.01	9.07	0.43	0.60
12	A	328	325	3.13	3.73	0.20	0.34
13	A	266	264	2.86	7.33	0.61	0.76
14	A	213	212	1.65	2.01	0.71	0.83
15	A	87	86	7.52	2.27	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 8059.2 cm^-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 7990.7 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 B97D3/cc-pVDZ

A	B	C
0.12018	0.08823	0.05416

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

Geometric Data calculated at B97D3/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.091	-0.010	0.533
C2	-0.681	-1.308	0.223
H3	0.240	0.097	1.621
Cl4	1.756	-0.220	-0.175
Cl5	-0.734	1.450	-0.060
O6	-1.743	-1.362	-0.344
H7	-0.127	-2.213	0.592

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5422	1.1036	1.8208	1.7789	2.4417	2.2147
C2	1.5422		2.1865	2.6987	2.7736	1.2051	1.1240
H3	1.1036	2.1865		2.3716	2.3671	3.1505	2.5559
Cl4	1.8208	2.6987	2.3716		2.9996	3.6846	2.8475
Cl5	1.7789	2.7736	2.3671	2.9996		3.0012	3.7704
O6	2.4417	1.2051	3.1505	3.6846	3.0012		2.0535
H7	2.2147	1.1240	2.5559	2.8475	3.7704	2.0535

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.980	C1	C2	H7	111.368
C2	C1	H3	110.361	C2	C1	Cl4	106.440
C2	C1	Cl5	113.065	H3	C1	Cl4	105.757
H3	C1	Cl5	108.108	Cl4	C1	Cl5	112.872
O6	C2	H7	123.653

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.163
2	C	0.233
3	H	0.118
4	Cl	-0.052
5	Cl	-0.016
6	O	-0.137
7	H	0.016

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

	x	y	z	Total
	0.989	-0.636	1.888	2.224
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.069	-1.990	-1.133
y	-1.990	-41.399	-1.500
z	-1.133	-1.500	-39.690

Traceless
	x	y	z
x	-5.525	-1.990	-1.133
y	-1.990	1.481	-1.500
z	-1.133	-1.500	4.044

Polar
3z²-r²	8.088
x²-y²	-4.670
xy	-1.990
xz	-1.133
yz	-1.500

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

	x	y	z
x	8.054	-0.719	0.211
y	-0.719	7.046	-0.406
z	0.211	-0.406	4.472

<r²> (average value of r²) Å²

<r²>	188.345
(<r²>)^1/2	13.724

	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: B97D3/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)