CCCBDB calculation results Page

using model chemistry: B2PLYP/TZVP

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/TZVP

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

Geometric Data calculated at B2PLYP/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/TZVP

	hartrees
Energy at 0K	-1072.655494
Energy at 298.15K
HF Energy	-1072.403460
Nuclear repulsion energy	264.983654

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/TZVP

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	3145	3002	4.70	83.68	0.19	0.32
2	A	2981	2846	52.40	142.05	0.30	0.46
3	A	1806	1724	131.41	16.16	0.39	0.56
4	A	1422	1357	12.58	4.09	0.52	0.69
5	A	1279	1221	16.01	4.26	0.74	0.85
6	A	1243	1187	12.10	6.93	0.72	0.84
7	A	1036	989	13.23	2.25	0.46	0.63
8	A	939	896	9.97	5.43	0.62	0.77
9	A	808	771	74.36	7.58	0.71	0.83
10	A	644	614	35.27	10.12	0.11	0.20
11	A	616	588	40.79	8.33	0.52	0.69
12	A	343	328	1.66	2.90	0.21	0.35
13	A	275	262	3.56	5.71	0.63	0.77
14	A	221	211	2.52	1.75	0.73	0.84
15	A	84	80	11.21	2.03	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 8421.6 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 8037.6 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 B2PLYP/TZVP

A	B	C
0.12272	0.08904	0.05472

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.094	-0.021	0.522
C2	-0.689	-1.295	0.201
H3	0.222	0.067	1.598
Cl4	1.746	-0.235	-0.169
Cl5	-0.708	1.447	-0.058
O6	-1.767	-1.323	-0.323
H7	-0.154	-2.207	0.513

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5292	1.0865	1.8029	1.7714	2.4237	2.2005
C2	1.5292		2.1525	2.6812	2.7542	1.1992	1.1032
H3	1.0865	2.1525		2.3524	2.3482	3.0947	2.5476
Cl4	1.8029	2.6812	2.3524		2.9773	3.6808	2.8226
Cl5	1.7714	2.7542	2.3482	2.9773		2.9772	3.7406
O6	2.4237	1.1992	3.0947	3.6808	2.9772		2.0210
H7	2.2005	1.1032	2.5476	2.8226	3.7406	2.0210

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.885	C1	C2	H7	112.419
C2	C1	H3	109.590	C2	C1	Cl4	106.866
C2	C1	Cl5	112.910	H3	C1	Cl4	106.349
H3	C1	Cl5	108.099	Cl4	C1	Cl5	112.807
O6	C2	H7	122.695

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.054
2	C	0.089
3	H	0.188
4	Cl	-0.064
5	Cl	-0.033
6	O	-0.222
7	H	0.097

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

	x	y	z	Total
	1.289	-0.721	2.011	2.495
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.120	-2.338	-1.359
y	-2.338	-42.203	-1.653
z	-1.359	-1.653	-40.551

Traceless
	x	y	z
x	-6.743	-2.338	-1.359
y	-2.338	2.133	-1.653
z	-1.359	-1.653	4.610

Polar
3z²-r²	9.220
x²-y²	-5.917
xy	-2.338
xz	-1.359
yz	-1.653

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

	x	y	z
x	8.388	-0.705	0.221
y	-0.705	7.128	-0.326
z	0.221	-0.326	4.999

<r²> (average value of r²) Å²

<r²>	187.099
(<r²>)^1/2	13.678

	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/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)