CCCBDB calculation results Page

using model chemistry: B3PW91/aug-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 B3PW91/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-1072.911361
Energy at 298.15K
HF Energy	-1072.911361
Nuclear repulsion energy	265.407974

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 B3PW91/aug-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	3110	3000	5.22	81.91	0.15	0.26
2	A	2952	2847	47.81	141.13	0.28	0.44
3	A	1840	1775	148.89	20.91	0.39	0.56
4	A	1376	1327	11.94	2.67	0.37	0.54
5	A	1244	1199	10.93	2.10	0.74	0.85
6	A	1190	1148	9.58	4.85	0.67	0.80
7	A	1027	991	14.76	1.45	0.41	0.58
8	A	931	898	6.77	3.51	0.51	0.68
9	A	805	777	79.76	5.89	0.68	0.81
10	A	645	622	37.59	13.38	0.07	0.14
11	A	610	588	32.84	6.55	0.38	0.55
12	A	338	326	1.82	3.40	0.13	0.23
13	A	272	263	3.59	3.40	0.62	0.76
14	A	213	206	2.85	1.07	0.65	0.78
15	A	87	84	10.13	1.39	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8319.7 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 8025.2 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 B3PW91/aug-cc-pVDZ

A	B	C
0.12297	0.08953	0.05495

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.093	-0.022	0.520
C2	-0.708	-1.286	0.200
H3	0.226	0.065	1.606
Cl4	1.736	-0.256	-0.169
Cl5	-0.681	1.454	-0.058
O6	-1.787	-1.297	-0.322
H7	-0.179	-2.215	0.512

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5298	1.0976	1.7977	1.7643	2.4224	2.2100
C2	1.5298		2.1623	2.6775	2.7524	1.1991	1.1139
H3	1.0976	2.1623		2.3528	2.3500	3.1026	2.5618
Cl4	1.7977	2.6775	2.3528		2.9633	3.6772	2.8230
Cl5	1.7643	2.7524	2.3500	2.9633		2.9767	3.7474
O6	2.4224	1.1991	3.1026	3.6772	2.9767		2.0314
H7	2.2100	1.1139	2.5618	2.8230	3.7474	2.0314

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.717	C1	C2	H7	112.471
C2	C1	H3	109.673	C2	C1	Cl4	106.877
C2	C1	Cl5	113.153	H3	C1	Cl4	106.177
H3	C1	Cl5	108.131	Cl4	C1	Cl5	112.591
O6	C2	H7	122.811

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.665
2	C	1.019
3	H	0.104
4	Cl	0.049
5	Cl	0.053
6	O	-0.418
7	H	-0.143

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

	x	y	z	Total
	1.324	-0.710	1.955	2.466
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.685	-2.218	-1.370
y	-2.218	-41.712	-1.675
z	-1.370	-1.675	-40.311

Traceless
	x	y	z
x	-6.673	-2.218	-1.370
y	-2.218	2.285	-1.675
z	-1.370	-1.675	4.388

Polar
3z²-r²	8.776
x²-y²	-5.972
xy	-2.218
xz	-1.370
yz	-1.675

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

	x	y	z
x	9.759	-0.529	0.223
y	-0.529	8.751	-0.224
z	0.223	-0.224	6.498

<r²> (average value of r²) Å²

<r²>	186.266
(<r²>)^1/2	13.648

	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: B3PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)