CCCBDB calculation results Page

using model chemistry: wB97X-D/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 wB97X-D/aug-cc-pVDZ

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-1072.992722
Energy at 298.15K
HF Energy	-1072.992722
Nuclear repulsion energy	265.458165

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/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	3129	2996	5.52	74.87	0.15	0.26
2	A	2972	2845	43.94	128.86	0.27	0.42
3	A	1866	1787	152.53	18.34	0.39	0.56
4	A	1388	1329	13.12	2.49	0.35	0.52
5	A	1260	1206	10.09	2.02	0.75	0.85
6	A	1208	1157	11.34	4.71	0.67	0.80
7	A	1039	995	14.74	1.54	0.41	0.58
8	A	942	902	7.37	3.34	0.53	0.70
9	A	826	791	79.44	6.08	0.70	0.82
10	A	653	625	39.02	13.27	0.08	0.14
11	A	615	588	29.27	5.81	0.37	0.54
12	A	346	331	1.47	3.38	0.13	0.23
13	A	277	265	3.65	3.05	0.61	0.76
14	A	217	208	3.06	1.00	0.64	0.78
15	A	88	84	11.22	1.36	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8412.8 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 8053.6 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/aug-cc-pVDZ

A	B	C
0.12363	0.08925	0.05488

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.093	-0.030	0.518
C2	-0.725	-1.282	0.187
H3	0.220	0.049	1.604
Cl4	1.736	-0.271	-0.166
Cl5	-0.662	1.459	-0.058
O6	-1.812	-1.269	-0.312
H7	-0.204	-2.223	0.472

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5321	1.0963	1.7962	1.7657	2.4196	2.2134
C2	1.5321		2.1614	2.6841	2.7528	1.1965	1.1122
H3	1.0963	2.1614		2.3530	2.3511	3.0879	2.5726
Cl4	1.7962	2.6841	2.3530		2.9592	3.6892	2.8253
Cl5	1.7657	2.7528	2.3511	2.9592		2.9714	3.7477
O6	2.4196	1.1965	3.0879	3.6892	2.9714		2.0276
H7	2.2134	1.1122	2.5726	2.8253	3.7477	2.0276

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.483	C1	C2	H7	112.694
C2	C1	H3	109.519	C2	C1	Cl4	107.234
C2	C1	Cl5	112.990	H3	C1	Cl4	106.339
H3	C1	Cl5	108.181	Cl4	C1	Cl5	112.353
O6	C2	H7	122.818

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.672
2	C	1.005
3	H	0.087
4	Cl	0.062
5	Cl	0.070
6	O	-0.398
7	H	-0.154

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

	x	y	z	Total
	1.342	-0.813	1.967	2.516
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.019	-2.160	-1.370
y	-2.160	-41.586	-1.658
z	-1.370	-1.658	-40.332

Traceless
	x	y	z
x	-7.060	-2.160	-1.370
y	-2.160	2.589	-1.658
z	-1.370	-1.658	4.471

Polar
3z²-r²	8.942
x²-y²	-6.433
xy	-2.160
xz	-1.370
yz	-1.658

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

	x	y	z
x	9.633	-0.553	0.203
y	-0.553	8.633	-0.209
z	0.203	-0.209	6.472

<r²> (average value of r²) Å²

<r²>	186.374
(<r²>)^1/2	13.652

	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/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)