CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-31+G**

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 PBE1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-1072.515871
Energy at 298.15K
HF Energy	-1072.515871
Nuclear repulsion energy	266.199255

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 PBE1PBE/6-31+G**

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	3128	2988	5.44	88.66	0.18	0.30
2	A	2993	2859	44.15	136.42	0.31	0.48
3	A	1877	1793	156.40	20.11	0.38	0.55
4	A	1398	1335	12.94	3.13	0.53	0.69
5	A	1273	1216	14.02	3.87	0.72	0.84
6	A	1234	1179	10.56	7.76	0.74	0.85
7	A	1043	996	15.01	2.07	0.49	0.65
8	A	948	905	9.27	5.90	0.56	0.71
9	A	829	792	87.72	6.90	0.64	0.78
10	A	659	630	41.10	9.80	0.10	0.19
11	A	612	585	28.51	6.09	0.47	0.64
12	A	349	333	1.37	3.80	0.19	0.31
13	A	279	266	3.78	4.38	0.68	0.81
14	A	217	207	3.16	1.29	0.69	0.82
15	A	84	80	11.96	1.91	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 8461.2 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 8083.0 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 PBE1PBE/6-31+G**

A	B	C
0.12525	0.08921	0.05500

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	-0.027	0.504
C2	-0.718	-1.277	0.173
H3	0.214	0.043	1.590
Cl4	1.737	-0.269	-0.161
Cl5	-0.663	1.451	-0.058
O6	-1.822	-1.263	-0.295
H7	-0.186	-2.215	0.428

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5296	1.0940	1.7856	1.7556	2.4190	2.2078
C2	1.5296		2.1497	2.6756	2.7390	1.1985	1.1082
H3	1.0940	2.1497		2.3418	2.3385	3.0666	2.5714
Cl4	1.7856	2.6756	2.3418		2.9553	3.6975	2.7988
Cl5	1.7556	2.7390	2.3385	2.9553		2.9605	3.7293
O6	2.4190	1.1985	3.0666	3.6975	2.9605		2.0259
H7	2.2078	1.1082	2.5714	2.7988	3.7293	2.0259

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.486	C1	C2	H7	112.678
C2	C1	H3	108.912	C2	C1	Cl4	107.373
C2	C1	Cl5	112.790	H3	C1	Cl4	106.334
H3	C1	Cl5	108.044	Cl4	C1	Cl5	113.133
O6	C2	H7	122.830

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.334
2	C	0.098
3	H	0.279
4	Cl	0.032
5	Cl	0.058
6	O	-0.302
7	H	0.169

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

	x	y	z	Total
	1.357	-0.835	1.973	2.536
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.446	-2.210	-1.222
y	-2.210	-41.779	-1.507
z	-1.222	-1.507	-40.499

Traceless
	x	y	z
x	-7.307	-2.210	-1.222
y	-2.210	2.694	-1.507
z	-1.222	-1.507	4.613

Polar
3z²-r²	9.226
x²-y²	-6.667
xy	-2.210
xz	-1.222
yz	-1.507

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

	x	y	z
x	8.825	-0.619	0.233
y	-0.619	7.671	-0.236
z	0.233	-0.236	5.419

<r²> (average value of r²) Å²

<r²>	185.900
(<r²>)^1/2	13.635

	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: PBE1PBE/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)