CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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

Energy calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)

	hartrees
Energy at 0K	-1072.805403
Energy at 298.15K
Nuclear repulsion energy

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=FULLultrafine/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)

	hartrees
Energy at 0K	-1072.802212
Energy at 298.15K
HF Energy	-1072.421203
Nuclear repulsion energy	266.779531

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=FULLultrafine/6-311+G(3df,2p)

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	3116	3116	5.51	77.24	0.16	0.27
2	A	2967	2967	45.81	130.37	0.28	0.44
3	A	1812	1812	133.68	18.23	0.39	0.56
4	A	1402	1402	11.76	3.22	0.33	0.50
5	A	1274	1274	10.32	2.07	0.74	0.85
6	A	1224	1224	10.83	4.34	0.68	0.81
7	A	1034	1034	15.14	1.97	0.37	0.54
8	A	942	942	8.56	3.08	0.57	0.72
9	A	811	811	71.96	5.68	0.70	0.83
10	A	651	651	33.54	12.92	0.07	0.13
11	A	618	618	32.45	5.83	0.43	0.60
12	A	344	344	1.74	3.34	0.12	0.21
13	A	277	277	3.34	3.15	0.61	0.76
14	A	219	219	2.92	1.00	0.63	0.77
15	A	88	88	10.05	1.36	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 8389.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8389.5 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=FULLultrafine/6-311+G(3df,2p)

A	B	C
0.12421	0.09047	0.05557

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.096	-0.020	0.521
C2	-0.713	-1.277	0.204
H3	0.229	0.065	1.596
Cl4	1.725	-0.263	-0.170
Cl5	-0.669	1.449	-0.058
O6	-1.785	-1.281	-0.325
H7	-0.198	-2.200	0.521

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5279	1.0870	1.7858	1.7538	2.4175	2.2002
C2	1.5279		2.1506	2.6660	2.7387	1.1960	1.1032
H3	1.0870	2.1506		2.3380	2.3356	3.0916	2.5438
Cl4	1.7858	2.6660	2.3380		2.9449	3.6578	2.8153
Cl5	1.7538	2.7387	2.3356	2.9449		2.9614	3.7244
O6	2.4175	1.1960	3.0916	3.6578	2.9614		2.0195
H7	2.2002	1.1032	2.5438	2.8153	3.7244	2.0195

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.678	C1	C2	H7	112.488
C2	C1	H3	109.504	C2	C1	Cl4	106.869
C2	C1	Cl5	112.953	H3	C1	Cl4	106.383
H3	C1	Cl5	108.303	Cl4	C1	Cl5	112.604
O6	C2	H7	122.833

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.240
2	C	0.716
3	H	0.227
4	Cl	-0.163
5	Cl	-0.174
6	O	-0.531
7	H	0.165

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

	x	y	z	Total
	1.320	-0.698	1.929	2.439
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.034	-2.176	-1.394
y	-2.176	-42.110	-1.672
z	-1.394	-1.672	-40.775

Traceless
	x	y	z
x	-6.592	-2.176	-1.394
y	-2.176	2.294	-1.672
z	-1.394	-1.672	4.297

Polar
3z²-r²	8.595
x²-y²	-5.924
xy	-2.176
xz	-1.394
yz	-1.672

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

	x	y	z
x	9.647	-0.527	0.216
y	-0.527	8.661	-0.220
z	0.216	-0.220	6.516

<r²> (average value of r²) Å²

<r²>	184.825
(<r²>)^1/2	13.595

	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=FULLultrafine/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)