CCCBDB calculation results Page

using model chemistry: HF/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 HF/aug-cc-pVTZ

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

Geometric Data calculated at HF/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-1070.835302
Energy at 298.15K
HF Energy	-1070.835302
Nuclear repulsion energy	267.814718

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 HF/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	3279	2986	6.44	68.57	0.17	0.29
2	A	3142	2861	40.60	106.14	0.28	0.44
3	A	2023	1842	203.89	18.54	0.38	0.55
4	A	1521	1385	23.18	2.27	0.29	0.45
5	A	1404	1278	6.81	2.65	0.73	0.85
6	A	1341	1221	19.19	4.86	0.67	0.80
7	A	1144	1041	9.95	2.27	0.41	0.58
8	A	1027	935	10.37	3.01	0.62	0.77
9	A	893	813	87.18	8.54	0.73	0.85
10	A	693	631	46.68	16.36	0.09	0.16
11	A	664	604	35.21	6.31	0.39	0.56
12	A	374	341	1.39	3.53	0.11	0.20
13	A	296	270	4.16	2.52	0.59	0.74
14	A	236	215	3.71	0.89	0.65	0.79
15	A	90	82	14.58	1.16	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 9063.7 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 8251.6 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 HF/aug-cc-pVTZ

A	B	C
0.12496	0.09100	0.05567

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.089	-0.035	0.509
C2	-0.747	-1.266	0.179
H3	0.207	0.036	1.576
Cl4	1.718	-0.293	-0.162
Cl5	-0.629	1.462	-0.057
O6	-1.814	-1.238	-0.306
H7	-0.251	-2.198	0.458

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5247	1.0764	1.7796	1.7541	2.3942	2.1903
C2	1.5247		2.1350	2.6719	2.7411	1.1716	1.0920
H3	1.0764	2.1350		2.3261	2.3237	3.0408	2.5395
Cl4	1.7796	2.6719	2.3261		2.9321	3.6585	2.8089
Cl5	1.7541	2.7411	2.3237	2.9321		2.9592	3.7155
O6	2.3942	1.1716	3.0408	3.6585	2.9592		1.9865
H7	2.1903	1.0920	2.5395	2.8089	3.7155	1.9865

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.719	C1	C2	H7	112.607
C2	C1	H3	109.113	C2	C1	Cl4	107.672
C2	C1	Cl5	113.252	H3	C1	Cl4	106.457
H3	C1	Cl5	107.957	Cl4	C1	Cl5	112.146
O6	C2	H7	122.668

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.289
2	C	0.000
3	H	0.279
4	Cl	-0.282
5	Cl	-0.248
6	O	-0.589
7	H	0.552

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

	x	y	z	Total
	1.490	-0.898	2.092	2.721
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.898	-2.253	-1.454
y	-2.253	-41.783	-1.742
z	-1.454	-1.742	-40.434

Traceless
	x	y	z
x	-7.789	-2.253	-1.454
y	-2.253	2.883	-1.742
z	-1.454	-1.742	4.907

Polar
3z²-r²	9.813
x²-y²	-7.115
xy	-2.253
xz	-1.454
yz	-1.742

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

	x	y	z
x	9.033	-0.572	0.155
y	-0.572	8.120	-0.194
z	0.155	-0.194	6.229

<r²> (average value of r²) Å²

<r²>	184.206
(<r²>)^1/2	13.572

	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: HF/aug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)