CCCBDB calculation results Page

using model chemistry: mPW1PW91/TZVP

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 mPW1PW91/TZVP

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-1073.084972
Energy at 298.15K
HF Energy	-1073.084972
Nuclear repulsion energy	266.139797

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 mPW1PW91/TZVP

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	3135	2990	5.00	84.58	0.18	0.31
2	A	2968	2831	49.92	138.98	0.30	0.47
3	A	1873	1786	158.65	19.24	0.37	0.55
4	A	1412	1347	13.32	3.55	0.57	0.73
5	A	1273	1214	14.42	4.27	0.75	0.86
6	A	1230	1173	11.16	6.75	0.72	0.84
7	A	1041	993	13.64	1.99	0.51	0.67
8	A	943	900	10.67	5.42	0.60	0.75
9	A	819	781	79.98	7.10	0.68	0.81
10	A	652	622	41.38	8.94	0.13	0.23
11	A	620	591	35.91	7.75	0.45	0.62
12	A	344	328	1.65	2.63	0.21	0.35
13	A	275	262	3.86	5.49	0.64	0.78
14	A	219	209	2.67	1.73	0.73	0.84
15	A	86	82	11.53	1.90	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 8444.0 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 8055.6 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 mPW1PW91/TZVP

A	B	C
0.12364	0.08987	0.05513

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.094	-0.019	0.515
C2	-0.691	-1.288	0.195
H3	0.219	0.065	1.593
Cl4	1.737	-0.240	-0.166
Cl5	-0.699	1.445	-0.059
O6	-1.767	-1.313	-0.316
H7	-0.150	-2.204	0.497

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5258	1.0886	1.7928	1.7611	2.4136	2.1981
C2	1.5258		2.1484	2.6698	2.7447	1.1906	1.1058
H3	1.0886	2.1484		2.3436	2.3398	3.0803	2.5470
Cl4	1.7928	2.6698	2.3436		2.9637	3.6679	2.8038
Cl5	1.7611	2.7447	2.3398	2.9637		2.9690	3.7314
O6	2.4136	1.1906	3.0803	3.6679	2.9690		2.0162
H7	2.1981	1.1058	2.5470	2.8038	3.7314	2.0162

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.923	C1	C2	H7	112.311
C2	C1	H3	109.386	C2	C1	Cl4	106.843
C2	C1	Cl5	113.041	H3	C1	Cl4	106.264
H3	C1	Cl5	108.056	Cl4	C1	Cl5	113.006
O6	C2	H7	122.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.079
2	C	0.087
3	H	0.207
4	Cl	-0.064
5	Cl	-0.033
6	O	-0.224
7	H	0.105

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

	x	y	z	Total
	1.320	-0.724	2.017	2.517
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.701	-2.349	-1.317
y	-2.349	-41.679	-1.618
z	-1.317	-1.618	-40.109

Traceless
	x	y	z
x	-6.807	-2.349	-1.317
y	-2.349	2.226	-1.618
z	-1.317	-1.618	4.581

Polar
3z²-r²	9.162
x²-y²	-6.022
xy	-2.349
xz	-1.317
yz	-1.618

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

	x	y	z
x	8.354	-0.685	0.216
y	-0.685	7.133	-0.316
z	0.216	-0.316	4.965

<r²> (average value of r²) Å²

<r²>	185.546
(<r²>)^1/2	13.622

	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: mPW1PW91/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)