CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/6-31G*

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 PBEPBEultrafine/6-31G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-1072.428953
Energy at 298.15K
HF Energy	-1072.428953
Nuclear repulsion energy	263.512179

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 PBEPBEultrafine/6-31G*

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	3040	2990	3.55	90.66	0.22	0.36
2	A	2870	2823	65.27	146.49	0.33	0.49
3	A	1801	1772	121.52	17.62	0.40	0.57
4	A	1362	1339	11.36	5.87	0.71	0.83
5	A	1229	1208	16.54	7.35	0.75	0.86
6	A	1192	1173	9.61	11.62	0.73	0.85
7	A	989	973	13.28	2.54	0.59	0.74
8	A	900	885	11.63	6.40	0.56	0.71
9	A	765	752	86.23	5.33	0.61	0.76
10	A	625	615	39.27	9.37	0.10	0.17
11	A	590	580	43.19	7.94	0.43	0.60
12	A	330	324	2.30	3.90	0.21	0.35
13	A	266	262	3.39	6.72	0.64	0.78
14	A	211	208	1.92	1.83	0.71	0.83
15	A	84	82	8.20	2.14	0.69	0.82

Unscaled Zero Point Vibrational Energy (zpe) 8126.5 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 7992.4 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 PBEPBEultrafine/6-31G*

A	B	C
0.12200	0.08778	0.05414

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.099	-0.015	0.522
C2	-0.692	-1.300	0.203
H3	0.234	0.078	1.613
Cl4	1.757	-0.235	-0.171
Cl5	-0.715	1.450	-0.059
O6	-1.782	-1.327	-0.323
H7	-0.142	-2.222	0.522

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5428	1.1026	1.8105	1.7740	2.4444	2.2196
C2	1.5428		2.1784	2.6971	2.7629	1.2101	1.1200
H3	1.1026	2.1784		2.3660	2.3616	3.1283	2.5726
Cl4	1.8105	2.6971	2.3660		2.9938	3.7069	2.8339
Cl5	1.7740	2.7629	2.3616	2.9938		2.9871	3.7613
O6	2.4444	1.2101	3.1283	3.7069	2.9871		2.0507
H7	2.2196	1.1200	2.5726	2.8339	3.7613	2.0507

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.786	C1	C2	H7	111.954
C2	C1	H3	109.747	C2	C1	Cl4	106.817
C2	C1	Cl5	112.631	H3	C1	Cl4	106.062
H3	C1	Cl5	108.087	Cl4	C1	Cl5	113.275
O6	C2	H7	123.259

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.441
2	C	0.247
3	H	0.265
4	Cl	0.014
5	Cl	0.050
6	O	-0.293
7	H	0.158

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

	x	y	z	Total
	1.014	-0.794	1.937	2.326
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.790	-1.854	-1.031
y	-1.854	-41.499	-1.423
z	-1.031	-1.423	-39.967

Traceless
	x	y	z
x	-6.057	-1.854	-1.031
y	-1.854	1.880	-1.423
z	-1.031	-1.423	4.177

Polar
3z²-r²	8.355
x²-y²	-5.291
xy	-1.854
xz	-1.031
yz	-1.423

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

	x	y	z
x	8.079	-0.689	0.205
y	-0.689	7.018	-0.349
z	0.205	-0.349	4.400

<r²> (average value of r²) Å²

<r²>	188.303
(<r²>)^1/2	13.722

	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: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)