CCCBDB calculation results Page

using model chemistry: B97D3/3-21G*

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 B97D3/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B97D3/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/3-21G*

	hartrees
Energy at 0K	-1067.925377
Energy at 298.15K
HF Energy	-1067.925377
Nuclear repulsion energy	261.946533

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 B97D3/3-21G*

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	3075	3075	2.19	88.17	0.22	0.37
2	A	2889	2889	66.66	141.54	0.33	0.50
3	A	1698	1698	80.25	13.24	0.41	0.58
4	A	1390	1390	8.43	7.11	0.72	0.84
5	A	1244	1244	13.26	8.54	0.75	0.86
6	A	1202	1202	9.17	12.78	0.72	0.84
7	A	997	997	11.46	5.28	0.60	0.75
8	A	878	878	19.21	2.72	0.57	0.72
9	A	724	724	54.14	3.86	0.69	0.82
10	A	601	601	42.02	11.27	0.10	0.19
11	A	566	566	72.56	11.68	0.40	0.57
12	A	333	333	4.61	4.17	0.20	0.33
13	A	265	265	2.99	7.92	0.57	0.72
14	A	218	218	1.96	2.09	0.71	0.83
15	A	97	97	8.36	2.15	0.68	0.81

Unscaled Zero Point Vibrational Energy (zpe) 8087.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8087.6 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 B97D3/3-21G*

A	B	C
0.12076	0.08670	0.05384

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

Geometric Data calculated at B97D3/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	-0.006	0.551
C2	-0.674	-1.308	0.229
H3	0.250	0.100	1.632
Cl4	1.769	-0.212	-0.180
Cl5	-0.748	1.441	-0.062
O6	-1.756	-1.363	-0.349
H7	-0.110	-2.192	0.591

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5478	1.0962	1.8358	1.7842	2.4674	2.1965
C2	1.5478		2.1920	2.7085	2.7651	1.2274	1.1098
H3	1.0962	2.1920		2.3852	2.3790	3.1757	2.5429
Cl4	1.8358	2.7085	2.3852		3.0134	3.7117	2.8362
Cl5	1.7842	2.7651	2.3790	3.0134		2.9935	3.7459
O6	2.4674	1.2274	3.1757	3.7117	2.9935		2.0690
H7	2.1965	1.1098	2.5429	2.8362	3.7459	2.0690

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	125.124	C1	C2	H7	110.394
C2	C1	H3	110.844	C2	C1	Cl4	106.041
C2	C1	Cl5	111.974	H3	C1	Cl4	106.115
H3	C1	Cl5	109.014	Cl4	C1	Cl5	112.687
O6	C2	H7	124.481

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.528
2	C	0.277
3	H	0.311
4	Cl	0.021
5	Cl	0.064
6	O	-0.356
7	H	0.211

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

	x	y	z	Total
	0.928	-0.864	2.083	2.438
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.148	-1.873	-1.097
y	-1.873	-41.756	-1.579
z	-1.097	-1.579	-40.080

Traceless
	x	y	z
x	-6.230	-1.873	-1.097
y	-1.873	1.858	-1.579
z	-1.097	-1.579	4.372

Polar
3z²-r²	8.744
x²-y²	-5.393
xy	-1.873
xz	-1.097
yz	-1.579

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

	x	y	z
x	7.775	-0.767	0.198
y	-0.767	6.537	-0.388
z	0.198	-0.388	4.075

<r²> (average value of r²) Å²

<r²>	189.817
(<r²>)^1/2	13.777

	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: B97D3/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)