CCCBDB calculation results Page

using model chemistry: wB97X-D/Def2TZVPP

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/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/Def2TZVPP

	hartrees
Energy at 0K	-1073.048492
Energy at 298.15K
HF Energy	-1073.048492
Nuclear repulsion energy	266.979677

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/Def2TZVPP

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	3128	2988	5.41	77.28	0.17	0.30
2	A	2960	2827	49.27	133.81	0.29	0.44
3	A	1876	1792	159.61	16.65	0.42	0.59
4	A	1405	1342	12.97	3.39	0.40	0.58
5	A	1277	1220	10.60	2.79	0.74	0.85
6	A	1228	1173	10.77	5.04	0.72	0.84
7	A	1041	995	14.70	1.67	0.46	0.63
8	A	947	904	10.48	3.54	0.63	0.77
9	A	828	791	71.86	5.88	0.71	0.83
10	A	657	628	38.55	9.41	0.11	0.20
11	A	623	595	30.01	5.85	0.42	0.59
12	A	347	331	1.53	2.42	0.18	0.30
13	A	277	265	3.73	3.94	0.63	0.77
14	A	218	208	2.90	1.24	0.70	0.82
15	A	87	83	10.71	1.56	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8450.0 cm^-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 8071.4 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/Def2TZVPP

A	B	C
0.12440	0.09053	0.05553

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

Geometric Data calculated at wB97X-D/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.096	-0.022	0.515
C2	-0.721	-1.275	0.194
H3	0.222	0.057	1.593
Cl4	1.724	-0.270	-0.167
Cl5	-0.660	1.453	-0.058
O6	-1.795	-1.271	-0.316
H7	-0.204	-2.204	0.497

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5298	1.0881	1.7826	1.7530	2.4134	2.2028
C2	1.5298		2.1498	2.6676	2.7400	1.1889	1.1054
H3	1.0881	2.1498		2.3365	2.3343	3.0785	2.5492
Cl4	1.7826	2.6676	2.3365		2.9430	3.6609	2.8099
Cl5	1.7530	2.7400	2.3343	2.9430		2.9618	3.7265
O6	2.4134	1.1889	3.0785	3.6609	2.9618		2.0155
H7	2.2028	1.1054	2.5492	2.8099	3.7265	2.0155

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.700	C1	C2	H7	112.423
C2	C1	H3	109.244	C2	C1	Cl4	107.040
C2	C1	Cl5	112.984	H3	C1	Cl4	106.441
H3	C1	Cl5	108.211	Cl4	C1	Cl5	112.688
O6	C2	H7	122.877

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.059
2	C	0.111
3	H	0.121
4	Cl	-0.085
5	Cl	-0.051
6	O	-0.239
7	H	0.084

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

	x	y	z	Total
	1.333	-0.722	1.945	2.466
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.379	-2.181	-1.316
y	-2.181	-41.333	-1.600
z	-1.316	-1.600	-39.958

Traceless
	x	y	z
x	-6.733	-2.181	-1.316
y	-2.181	2.335	-1.600
z	-1.316	-1.600	4.398

Polar
3z²-r²	8.797
x²-y²	-6.046
xy	-2.181
xz	-1.316
yz	-1.600

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

	x	y	z
x	8.725	-0.616	0.183
y	-0.616	7.711	-0.281
z	0.183	-0.281	5.572

<r²> (average value of r²) Å²

<r²>	184.315
(<r²>)^1/2	13.576

	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/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)