CCCBDB calculation results Page

using model chemistry: B1B95/aug-cc-pVTZ

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 B1B95/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/aug-cc-pVTZ

	hartrees
Energy at 0K	-1073.165425
Energy at 298.15K
HF Energy	-1073.165425
Nuclear repulsion energy	267.878226

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 B1B95/aug-cc-pVTZ

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	3128	2998	5.56	80.44	0.15	0.26
2	A	2964	2841	46.88	135.19	0.28	0.43
3	A	1867	1789	155.12	19.87	0.39	0.56
4	A	1393	1335	12.88	2.75	0.35	0.52
5	A	1264	1211	10.13	2.16	0.75	0.86
6	A	1210	1160	9.84	4.64	0.68	0.81
7	A	1037	994	14.87	1.66	0.37	0.54
8	A	941	902	8.65	3.14	0.54	0.70
9	A	819	785	75.78	5.49	0.69	0.82
10	A	655	628	34.77	13.37	0.07	0.13
11	A	620	594	32.22	5.70	0.40	0.57
12	A	339	325	1.69	3.19	0.12	0.22
13	A	270	259	3.78	3.10	0.62	0.77
14	A	212	204	2.87	0.97	0.63	0.77
15	A	89	85	9.85	1.23	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8403.6 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 8054.8 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 B1B95/aug-cc-pVTZ

A	B	C
0.12541	0.09119	0.05605

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

Geometric Data calculated at B1B95/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.096	-0.016	0.520
C2	-0.686	-1.281	0.201
H3	0.228	0.073	1.595
Cl4	1.722	-0.238	-0.169
Cl5	-0.693	1.432	-0.059
O6	-1.755	-1.299	-0.320
H7	-0.151	-2.197	0.505

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5214	1.0858	1.7799	1.7480	2.4040	2.1948
C2	1.5214		2.1473	2.6498	2.7261	1.1892	1.1031
H3	1.0858	2.1473		2.3323	2.3298	3.0788	2.5461
Cl4	1.7799	2.6498	2.3323		2.9386	3.6381	2.7921
Cl5	1.7480	2.7261	2.3298	2.9386		2.9425	3.7124
O6	2.4040	1.1892	3.0788	3.6381	2.9425		2.0146
H7	2.1948	1.1031	2.5461	2.7921	3.7124	2.0146

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.514	C1	C2	H7	112.519
C2	C1	H3	109.770	C2	C1	Cl4	106.507
C2	C1	Cl5	112.803	H3	C1	Cl4	106.425
H3	C1	Cl5	108.326	Cl4	C1	Cl5	112.804
O6	C2	H7	122.966

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.141
2	C	0.002
3	H	0.273
4	Cl	-0.212
5	Cl	-0.178
6	O	-0.525
7	H	0.499

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

	x	y	z	Total
	1.346	-0.658	1.932	2.445
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.318	-2.242	-1.296
y	-2.242	-41.611	-1.641
z	-1.296	-1.641	-40.114

Traceless
	x	y	z
x	-6.455	-2.242	-1.296
y	-2.242	2.105	-1.641
z	-1.296	-1.641	4.350

Polar
3z²-r²	8.701
x²-y²	-5.707
xy	-2.242
xz	-1.296
yz	-1.641

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

	x	y	z
x	9.698	-0.509	0.210
y	-0.509	8.730	-0.208
z	0.210	-0.208	6.578

<r²> (average value of r²) Å²

<r²>	183.083
(<r²>)^1/2	13.531

	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: B1B95/aug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)