CCCBDB calculation results Page

using model chemistry: BLYP/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 BLYP/TZVP

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

Geometric Data calculated at BLYP/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-1073.042031
Energy at 298.15K
HF Energy	-1073.042031
Nuclear repulsion energy	261.138958

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 BLYP/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	3038	3030	3.66	93.27	0.18	0.30
2	A	2836	2829	63.64	169.49	0.32	0.48
3	A	1747	1742	149.63	23.45	0.38	0.56
4	A	1364	1361	10.93	4.58	0.60	0.75
5	A	1217	1213	15.36	5.75	0.74	0.85
6	A	1169	1166	10.59	7.21	0.70	0.82
7	A	978	975	12.32	2.86	0.56	0.72
8	A	878	875	14.04	4.51	0.55	0.71
9	A	727	725	59.92	5.17	0.68	0.81
10	A	593	592	37.89	11.53	0.10	0.19
11	A	567	565	72.29	12.04	0.50	0.67
12	A	318	317	3.56	3.73	0.17	0.29
13	A	256	255	3.35	7.28	0.60	0.75
14	A	209	208	1.68	2.41	0.73	0.85
15	A	82	82	9.74	2.16	0.68	0.81

Unscaled Zero Point Vibrational Energy (zpe) 7987.7 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 7967.7 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 BLYP/TZVP

A	B	C
0.11768	0.08704	0.05324

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

Geometric Data calculated at BLYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.084	-0.010	0.536
C2	-0.658	-1.328	0.228
H3	0.231	0.104	1.614
Cl4	1.775	-0.191	-0.175
Cl5	-0.773	1.453	-0.061
O6	-1.715	-1.414	-0.349
H7	-0.102	-2.217	0.605

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5431	1.0941	1.8438	1.7977	2.4473	2.2159
C2	1.5431		2.1824	2.7152	2.7982	1.2071	1.1145
H3	1.0941	2.1824		2.3818	2.3736	3.1536	2.5530
Cl4	1.8438	2.7152	2.3818		3.0353	3.7019	2.8696
Cl5	1.7977	2.7982	2.3736	3.0353		3.0317	3.7901
O6	2.4473	1.2071	3.1536	3.7019	3.0317		2.0384
H7	2.2159	1.1145	2.5530	2.8696	3.7901	2.0384

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	125.269	C1	C2	H7	111.969
C2	C1	H3	110.534	C2	C1	Cl4	106.239
C2	C1	Cl5	113.553	H3	C1	Cl4	105.471
H3	C1	Cl5	107.842	Cl4	C1	Cl5	112.921
O6	C2	H7	122.762

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.111
2	C	0.081
3	H	0.206
4	Cl	-0.055
5	Cl	-0.018
6	O	-0.204
7	H	0.100

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

	x	y	z	Total
	1.191	-0.564	2.058	2.444
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.776	-2.452	-1.372
y	-2.452	-42.582	-1.770
z	-1.372	-1.770	-40.701

Traceless
	x	y	z
x	-6.135	-2.452	-1.372
y	-2.452	1.657	-1.770
z	-1.372	-1.770	4.478

Polar
3z²-r²	8.956
x²-y²	-5.195
xy	-2.452
xz	-1.372
yz	-1.770

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

	x	y	z
x	9.108	-0.652	0.259
y	-0.652	7.761	-0.362
z	0.259	-0.362	5.283

<r²> (average value of r²) Å²

<r²>	191.839
(<r²>)^1/2	13.851

	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: BLYP/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)