CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/cc-pVDZ

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-1072.594456
Energy at 298.15K
HF Energy	-1072.354633
Nuclear repulsion energy	264.632128

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/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	3133	3000	4.40	88.05	0.20	0.34
2	A	2969	2843	62.12	149.36	0.31	0.47
3	A	1824	1747	123.17	12.01	0.54	0.70
4	A	1390	1331	13.46	4.88	0.54	0.70
5	A	1262	1208	12.19	3.62	0.70	0.82
6	A	1211	1160	12.47	8.53	0.73	0.85
7	A	1035	991	11.81	1.90	0.54	0.70
8	A	937	898	8.16	6.04	0.66	0.80
9	A	812	778	80.65	5.99	0.73	0.84
10	A	646	618	36.90	9.79	0.09	0.16
11	A	613	587	36.14	7.07	0.48	0.65
12	A	345	330	1.57	3.44	0.23	0.38
13	A	274	263	3.07	6.06	0.65	0.78
14	A	220	211	2.36	1.56	0.70	0.83
15	A	92	88	8.70	2.22	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8380.9 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 8026.4 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/cc-pVDZ

A	B	C
0.12340	0.08842	0.05461

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.099	-0.026	0.523
C2	-0.705	-1.292	0.195
H3	0.231	0.062	1.610
Cl4	1.748	-0.247	-0.169
Cl5	-0.694	1.449	-0.058
O6	-1.793	-1.297	-0.319
H7	-0.165	-2.220	0.498

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5352	1.0985	1.8025	1.7721	2.4294	2.2102
C2	1.5352		2.1702	2.6918	2.7528	1.2031	1.1157
H3	1.0985	2.1702		2.3584	2.3579	3.1084	2.5693
Cl4	1.8025	2.6918	2.3584		2.9756	3.6965	2.8282
Cl5	1.7721	2.7528	2.3579	2.9756		2.9691	3.7485
O6	2.4294	1.2031	3.1084	3.6965	2.9691		2.0420
H7	2.2102	1.1157	2.5693	2.8282	3.7485	2.0420

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.600	C1	C2	H7	112.004
C2	C1	H3	109.867	C2	C1	Cl4	107.239
C2	C1	Cl5	112.483	H3	C1	Cl4	106.221
H3	C1	Cl5	108.144	Cl4	C1	Cl5	112.693
O6	C2	H7	123.395

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.172
2	C	0.232
3	H	0.124
4	Cl	-0.050
5	Cl	-0.017
6	O	-0.143
7	H	0.027

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

	x	y	z	Total
	1.065	-0.782	1.852	2.275
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.007	-1.956	-1.125
y	-1.956	-41.684	-1.437
z	-1.125	-1.437	-40.121

Traceless
	x	y	z
x	-6.104	-1.956	-1.125
y	-1.956	1.879	-1.437
z	-1.125	-1.437	4.225

Polar
3z²-r²	8.450
x²-y²	-5.323
xy	-1.956
xz	-1.125
yz	-1.437

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

	x	y	z
x	7.658	-0.785	0.173
y	-0.785	6.647	-0.366
z	0.173	-0.366	4.292

<r²> (average value of r²) Å²

<r²>	187.012
(<r²>)^1/2	13.675

	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/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)