CCCBDB calculation results Page

using model chemistry: B2PLYP/6-31G

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/6-31G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-1072.336142
Energy at 298.15K
HF Energy	-1072.197584
Nuclear repulsion energy	258.211745

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/6-31G

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	3194	3194	2.34	84.87	0.23	0.37
2	A	3057	3057	37.15	137.61	0.31	0.47
3	A	1690	1690	75.03	12.47	0.47	0.64
4	A	1431	1431	10.92	6.23	0.64	0.78
5	A	1282	1282	10.48	8.42	0.70	0.82
6	A	1236	1236	14.29	14.92	0.70	0.82
7	A	1042	1042	13.30	1.89	0.64	0.78
8	A	954	954	4.34	8.65	0.60	0.75
9	A	778	778	72.43	8.80	0.72	0.84
10	A	603	603	37.44	14.23	0.12	0.22
11	A	578	578	48.18	13.23	0.47	0.64
12	A	337	337	2.07	6.15	0.25	0.40
13	A	256	256	4.25	7.89	0.62	0.76
14	A	219	219	2.39	2.49	0.74	0.85
15	A	82	82	13.26	2.65	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8368.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8368.7 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 B2PLYP/6-31G

A	B	C
0.11913	0.08317	0.05178

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.082	-0.056	0.537
C2	-0.661	-1.335	0.184
H3	0.215	0.050	1.612
Cl4	1.818	-0.191	-0.167
Cl5	-0.778	1.458	-0.059
O6	-1.790	-1.375	-0.316
H7	-0.097	-2.245	0.434

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5207	1.0883	1.8784	1.8402	2.4433	2.1987
C2	1.5207		2.1737	2.7526	2.8057	1.2349	1.0992
H3	1.0883	2.1737		2.4067	2.4008	3.1252	2.5981
Cl4	1.8784	2.7526	2.4067		3.0770	3.7997	2.8718
Cl5	1.8402	2.8057	2.4008	3.0770		3.0189	3.7968
O6	2.4433	1.2349	3.1252	3.7997	3.0189		2.0452
H7	2.1987	1.0992	2.5981	2.8718	3.7968	2.0452

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.587	C1	C2	H7	113.132
C2	C1	H3	111.773	C2	C1	Cl4	107.688
C2	C1	Cl5	112.849	H3	C1	Cl4	105.305
H3	C1	Cl5	107.329	Cl4	C1	Cl5	111.676
O6	C2	H7	122.274

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.546
2	C	0.290
3	H	0.268
4	Cl	0.043
5	Cl	0.094
6	O	-0.323
7	H	0.174

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

	x	y	z	Total
	1.198	-1.129	2.285	2.816
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.796	-2.157	-1.176
y	-2.157	-42.612	-1.563
z	-1.176	-1.563	-40.657

Traceless
	x	y	z
x	-8.161	-2.157	-1.176
y	-2.157	2.615	-1.563
z	-1.176	-1.563	5.547

Polar
3z²-r²	11.093
x²-y²	-7.184
xy	-2.157
xz	-1.176
yz	-1.563

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

	x	y	z
x	8.049	-0.961	0.162
y	-0.961	6.231	-0.380
z	0.162	-0.380	3.693

<r²> (average value of r²) Å²

<r²>	196.186
(<r²>)^1/2	14.007

	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/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)