CCCBDB calculation results Page

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-1072.505729
Energy at 298.15K
HF Energy	-1072.505729
Nuclear repulsion energy	266.324823

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/6-31G**

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	3142	2994	4.25	83.42	0.24	0.38
2	A	2999	2858	52.82	129.57	0.32	0.48
3	A	1896	1807	133.34	14.37	0.44	0.61
4	A	1413	1346	14.11	4.67	0.67	0.80
5	A	1288	1227	15.18	5.83	0.73	0.84
6	A	1251	1193	11.63	10.78	0.74	0.85
7	A	1045	996	13.47	2.17	0.52	0.69
8	A	951	906	10.13	6.87	0.60	0.75
9	A	832	793	88.17	6.38	0.67	0.80
10	A	662	631	40.11	8.59	0.11	0.20
11	A	619	590	31.15	6.61	0.43	0.60
12	A	350	333	1.41	3.37	0.24	0.39
13	A	279	266	3.73	5.52	0.66	0.79
14	A	221	211	2.73	1.45	0.71	0.83
15	A	88	84	10.22	2.06	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8517.5 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 8118.1 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/6-31G**

A	B	C
0.12553	0.08924	0.05515

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.101	-0.025	0.510
C2	-0.713	-1.280	0.181
H3	0.222	0.051	1.594
Cl4	1.738	-0.260	-0.164
Cl5	-0.674	1.445	-0.057
O6	-1.808	-1.269	-0.303
H7	-0.181	-2.213	0.454

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5310	1.0937	1.7858	1.7560	2.4187	2.2064
C2	1.5310		2.1547	2.6772	2.7350	1.1970	1.1087
H3	1.0937	2.1547		2.3421	2.3395	3.0762	2.5671
Cl4	1.7858	2.6772	2.3421		2.9552	3.6891	2.8069
Cl5	1.7560	2.7350	2.3395	2.9552		2.9511	3.7261
O6	2.4187	1.1970	3.0762	3.6891	2.9511		2.0277
H7	2.2064	1.1087	2.5671	2.8069	3.7261	2.0277

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.457	C1	C2	H7	112.432
C2	C1	H3	109.224	C2	C1	Cl4	107.395
C2	C1	Cl5	112.445	H3	C1	Cl4	106.360
H3	C1	Cl5	108.101	Cl4	C1	Cl5	113.099
O6	C2	H7	123.107

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.475
2	C	0.265
3	H	0.284
4	Cl	0.019
5	Cl	0.054
6	O	-0.325
7	H	0.179

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

	x	y	z	Total
	1.149	-0.906	1.959	2.445
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.329	-1.915	-1.081
y	-1.915	-41.288	-1.424
z	-1.081	-1.424	-39.925

Traceless
	x	y	z
x	-6.722	-1.915	-1.081
y	-1.915	2.338	-1.424
z	-1.081	-1.424	4.384

Polar
3z²-r²	8.768
x²-y²	-6.041
xy	-1.915
xz	-1.081
yz	-1.424

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

	x	y	z
x	7.632	-0.720	0.175
y	-0.720	6.615	-0.314
z	0.175	-0.314	4.252

<r²> (average value of r²) Å²

<r²>	185.158
(<r²>)^1/2	13.607

	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/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)