CCCBDB calculation results Page

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C1)

Jump to S1C2

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-1073.033779
Energy at 298.15K	-1073.036184
HF Energy	-1073.033779
Nuclear repulsion energy	262.665719

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3054	0.74
2	A'	2958	2854	44.04
3	A'	1819	1755	155.00
4	A'	1400	1351	3.04
5	A'	1198	1156	9.60
6	A'	1050	1013	28.26
7	A'	768	741	24.11
8	A'	430	415	3.92
9	A'	305	295	23.60
10	A'	245	236	2.79
11	A"	1222	1179	23.90
12	A"	1008	973	16.69
13	A"	705	680	132.12
14	A"	264	255	3.85
15	A"	87	84	6.23

Unscaled Zero Point Vibrational Energy (zpe) 8311.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 8020.5 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 TPSSh/6-31G(2df,p)

A	B	C
0.10415	0.09484	0.05229

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.389	-0.019	0.000
C2	-0.172	1.406	0.000
H3	1.476	-0.007	0.000
Cl4	-0.172	-0.844	1.479
Cl5	-0.172	-0.844	-1.479
O6	0.545	2.367	0.000
H7	-1.279	1.455	0.000

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5314	1.0875	1.7838	1.7838	2.3915	2.2256
C2	1.5314		2.1707	2.6926	2.6926	1.1993	1.1077
H3	1.0875	2.1707		2.3674	2.3674	2.5500	3.1186
Cl4	1.7838	2.6926	2.3674		2.9574	3.6077	2.9494
Cl5	1.7838	2.6926	2.3674	2.9574		3.6077	2.9494
O6	2.3915	1.1993	2.5500	3.6077	3.6077		2.0390
H7	2.2256	1.1077	3.1186	2.9494	2.9494	2.0390

picture of dichloroacetaldehyde state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	121.803	C1	C2	H7	114.028
C2	C1	H3	110.824	C2	C1	Cl4	108.385
C2	C1	Cl5	108.385	H3	C1	Cl4	108.638
H3	C1	Cl5	108.638	Cl4	C1	Cl5	111.984
O6	C2	H7	124.169

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-1073.031234
Energy at 298.15K
HF Energy	-1073.031234
Nuclear repulsion energy	265.623905

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 TPSSh/6-31G(2df,p)

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	3114	3005	3.30	78.15	0.21	0.35
2	A	2938	2835	56.81	134.32	0.32	0.49
3	A	1834	1770	127.60	15.52	0.39	0.56
4	A	1394	1345	14.88	4.62	0.65	0.79
5	A	1249	1205	12.69	3.59	0.75	0.86
6	A	1200	1158	11.76	7.24	0.70	0.83
7	A	1020	985	12.68	2.26	0.53	0.69
8	A	921	889	11.18	4.43	0.62	0.76
9	A	788	760	81.43	5.02	0.69	0.82
10	A	638	616	35.46	11.40	0.07	0.13
11	A	609	587	43.11	6.86	0.44	0.61
12	A	330	319	2.05	2.96	0.18	0.30
13	A	263	254	3.75	4.77	0.62	0.77
14	A	211	203	2.33	1.27	0.69	0.82
15	A	90	87	8.70	1.48	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 8299.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 8009.0 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 TPSSh/6-31G(2df,p)

A	B	C
0.12339	0.08961	0.05521

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.097	-0.012	0.532
C2	-0.678	-1.298	0.212
H3	0.243	0.094	1.607
Cl4	1.740	-0.223	-0.173
Cl5	-0.719	1.435	-0.059
O6	-1.745	-1.328	-0.332
H7	-0.135	-2.206	0.543

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5353	1.0907	1.7995	1.7635	2.4235	2.2065
C2	1.5353		2.1756	2.6742	2.7465	1.1984	1.1087
H3	1.0907	2.1756		2.3474	2.3456	3.1208	2.5629
Cl4	1.7995	2.6742	2.3474		2.9677	3.6594	2.8215
Cl5	1.7635	2.7465	2.3456	2.9677		2.9596	3.7364
O6	2.4235	1.1984	3.1208	3.6594	2.9596		2.0322
H7	2.2065	1.1087	2.5629	2.8215	3.7364	2.0322

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.425	C1	C2	H7	112.123
C2	C1	H3	110.746	C2	C1	Cl4	106.352
C2	C1	Cl5	112.545	H3	C1	Cl4	106.008
H3	C1	Cl5	108.215	Cl4	C1	Cl5	112.796
O6	C2	H7	123.452

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.144
2	C	0.173
3	H	0.214
4	Cl	-0.101
5	Cl	-0.073
6	O	-0.215
7	H	0.145

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

	x	y	z	Total
	1.076	-0.786	1.961	2.371
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.463	-0.595	0.175
y	-0.595	7.510	-0.284
z	0.175	-0.284	5.187

<r²> (average value of r²) Å²

<r²>	185.235
(<r²>)^1/2	13.610

	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: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)