CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/Def2TZVPP

	hartrees
Energy at 0K	-1072.730912
Energy at 298.15K
HF Energy	-1072.424354
Nuclear repulsion energy	266.430438

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 B2PLYP/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	3127	3127	5.08	79.81	0.17	0.30
2	A	2970	2970	51.47	138.43	0.28	0.44
3	A	1805	1805	131.11	15.78	0.42	0.59
4	A	1403	1403	11.70	4.00	0.38	0.56
5	A	1272	1272	11.44	2.95	0.73	0.84
6	A	1224	1224	10.83	5.13	0.72	0.84
7	A	1033	1033	14.35	1.75	0.41	0.58
8	A	939	939	9.13	3.63	0.65	0.78
9	A	807	807	71.17	6.03	0.72	0.84
10	A	647	647	33.97	10.34	0.10	0.17
11	A	617	617	35.66	6.72	0.47	0.64
12	A	343	343	1.77	2.58	0.17	0.29
13	A	274	274	3.46	4.29	0.62	0.77
14	A	218	218	2.71	1.27	0.70	0.83
15	A	87	87	9.98	1.61	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8383.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8383.2 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 B2PLYP/Def2TZVPP

A	B	C
0.12390	0.09021	0.05543

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.096	-0.018	0.523
C2	-0.702	-1.282	0.205
H3	0.230	0.071	1.597
Cl4	1.729	-0.252	-0.170
Cl5	-0.683	1.446	-0.058
O6	-1.776	-1.296	-0.325
H7	-0.179	-2.200	0.521

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5289	1.0863	1.7891	1.7570	2.4201	2.2000
C2	1.5289		2.1530	2.6669	2.7411	1.1975	1.1029
H3	1.0863	2.1530		2.3402	2.3376	3.0955	2.5458
Cl4	1.7891	2.6669	2.3402		2.9522	3.6602	2.8131
Cl5	1.7570	2.7411	2.3376	2.9522		2.9636	3.7264
O6	2.4201	1.1975	3.0955	3.6602	2.9636		2.0209
H7	2.2000	1.1029	2.5458	2.8131	3.7264	2.0209

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.711	C1	C2	H7	112.419
C2	C1	H3	109.664	C2	C1	Cl4	106.720
C2	C1	Cl5	112.883	H3	C1	Cl4	106.366
H3	C1	Cl5	108.282	Cl4	C1	Cl5	112.711
O6	C2	H7	122.870

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.069
2	C	0.096
3	H	0.129
4	Cl	-0.093
5	Cl	-0.057
6	O	-0.221
7	H	0.078

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

	x	y	z	Total
	1.306	-0.656	1.926	2.418
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.595	-2.238	-1.323
y	-2.238	-41.894	-1.633
z	-1.323	-1.633	-40.376

Traceless
	x	y	z
x	-6.460	-2.238	-1.323
y	-2.238	2.092	-1.633
z	-1.323	-1.633	4.368

Polar
3z²-r²	8.735
x²-y²	-5.701
xy	-2.238
xz	-1.323
yz	-1.633

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

	x	y	z
x	8.805	-0.607	0.196
y	-0.607	7.746	-0.288
z	0.196	-0.288	5.597

<r²> (average value of r²) Å²

<r²>	185.005
(<r²>)^1/2	13.602

	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: B2PLYP/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)