CCCBDB calculation results Page

using model chemistry: B97D3/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 B97D3/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B97D3/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-1073.015401
Energy at 298.15K
HF Energy	-1073.015401
Nuclear repulsion energy	263.181243

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 B97D3/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	3051	3051	4.49	90.51	0.15	0.26
2	A	2862	2862	65.69	164.22	0.30	0.46
3	A	1769	1769	149.39	25.71	0.40	0.57
4	A	1351	1351	10.79	3.04	0.41	0.58
5	A	1212	1212	12.76	2.43	0.73	0.85
6	A	1157	1157	8.54	5.10	0.66	0.80
7	A	985	985	14.33	1.94	0.42	0.59
8	A	893	893	8.33	3.51	0.47	0.64
9	A	741	741	70.47	4.73	0.70	0.83
10	A	609	609	41.69	14.82	0.07	0.14
11	A	580	580	55.22	9.98	0.37	0.55
12	A	325	325	3.32	4.11	0.11	0.20
13	A	266	266	3.17	4.42	0.56	0.72
14	A	210	210	2.08	1.36	0.66	0.79
15	A	82	82	8.87	1.60	0.70	0.83

Unscaled Zero Point Vibrational Energy (zpe) 8045.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8045.9 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 B97D3/aug-cc-pVDZ

A	B	C
0.11928	0.08880	0.05425

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	-0.008	0.535
C2	-0.683	-1.306	0.230
H3	0.237	0.100	1.620
Cl4	1.749	-0.227	-0.176
Cl5	-0.725	1.457	-0.060
O6	-1.740	-1.366	-0.350
H7	-0.145	-2.210	0.612

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5397	1.1006	1.8219	1.7773	2.4422	2.2159
C2	1.5397		2.1808	2.6919	2.7784	1.2071	1.1193
H3	1.1006	2.1808		2.3709	2.3644	3.1528	2.5493
Cl4	1.8219	2.6919	2.3709		2.9953	3.6745	2.8541
Cl5	1.7773	2.7784	2.3644	2.9953		3.0137	3.7731
O6	2.4422	1.2071	3.1528	3.6745	3.0137		2.0448
H7	2.2159	1.1193	2.5493	2.8541	3.7731	2.0448

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	125.087	C1	C2	H7	111.921
C2	C1	H3	110.268	C2	C1	Cl4	106.108
C2	C1	Cl5	113.587	H3	C1	Cl4	105.781
H3	C1	Cl5	108.175	Cl4	C1	Cl5	112.647
O6	C2	H7	122.991

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.477
2	C	1.025
3	H	0.011
4	Cl	0.026
5	Cl	0.028
6	O	-0.414
7	H	-0.199

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

	x	y	z	Total
	1.209	-0.588	2.010	2.418
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.408	-2.237	-1.422
y	-2.237	-42.122	-1.788
z	-1.422	-1.788	-40.412

Traceless
	x	y	z
x	-6.141	-2.237	-1.422
y	-2.237	1.788	-1.788
z	-1.422	-1.788	4.353

Polar
3z²-r²	8.706
x²-y²	-5.286
xy	-2.237
xz	-1.422
yz	-1.788

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

	x	y	z
x	10.284	-0.491	0.269
y	-0.491	9.226	-0.258
z	0.269	-0.258	6.810

<r²> (average value of r²) Å²

<r²>	188.775
(<r²>)^1/2	13.740

	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: B97D3/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)