CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-311G*

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 PBE1PBE/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-1072.596044
Energy at 298.15K
HF Energy	-1072.596044
Nuclear repulsion energy	266.736171

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 PBE1PBE/6-311G*

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	3132	3002	6.13	81.47	0.21	0.34
2	A	2969	2846	62.92	144.24	0.33	0.49
3	A	1887	1809	157.22	15.77	0.52	0.69
4	A	1410	1351	16.43	3.82	0.55	0.71
5	A	1286	1233	18.01	4.59	0.70	0.83
6	A	1250	1198	9.87	8.50	0.75	0.85
7	A	1041	998	15.98	1.96	0.51	0.68
8	A	946	906	10.19	5.75	0.60	0.75
9	A	825	791	90.37	6.42	0.70	0.83
10	A	657	629	41.14	8.00	0.10	0.19
11	A	625	599	36.13	7.12	0.41	0.58
12	A	347	333	1.89	2.85	0.26	0.42
13	A	281	269	3.04	6.04	0.66	0.79
14	A	222	212	2.59	1.76	0.71	0.83
15	A	91	87	10.40	2.16	0.72	0.83

Unscaled Zero Point Vibrational Energy (zpe) 8483.8 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 8131.7 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 PBE1PBE/6-311G*

A	B	C
0.12468	0.09008	0.05543

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	-0.020	0.515
C2	-0.709	-1.279	0.197
H3	0.228	0.064	1.595
Cl4	1.731	-0.254	-0.168
Cl5	-0.680	1.444	-0.057
O6	-1.782	-1.286	-0.318
H7	-0.186	-2.206	0.507

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5287	1.0911	1.7853	1.7544	2.4143	2.2039
C2	1.5287		2.1530	2.6713	2.7358	1.1900	1.1085
H3	1.0911	2.1530		2.3383	2.3365	3.0852	2.5505
Cl4	1.7853	2.6713	2.3383		2.9515	3.6642	2.8173
Cl5	1.7544	2.7358	2.3365	2.9515		2.9561	3.7267
O6	2.4143	1.1900	3.0852	3.6642	2.9561		2.0185
H7	2.2039	1.1085	2.5505	2.8173	3.7267	2.0185

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.785	C1	C2	H7	112.400
C2	C1	H3	109.401	C2	C1	Cl4	107.169
C2	C1	Cl5	112.694	H3	C1	Cl4	106.245
H3	C1	Cl5	108.122	Cl4	C1	Cl5	112.984
O6	C2	H7	122.814

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.514
2	C	0.156
3	H	0.332
4	Cl	0.007
5	Cl	0.035
6	O	-0.229
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
	1.135	-0.871	1.996	2.456
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.914	-2.038	-1.193
y	-2.038	-42.014	-1.548
z	-1.193	-1.548	-40.647

Traceless
	x	y	z
x	-6.583	-2.038	-1.193
y	-2.038	2.267	-1.548
z	-1.193	-1.548	4.317

Polar
3z²-r²	8.633
x²-y²	-5.900
xy	-2.038
xz	-1.193
yz	-1.548

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

	x	y	z
x	7.963	-0.843	0.138
y	-0.843	6.874	-0.395
z	0.138	-0.395	4.352

<r²> (average value of r²) Å²

<r²>	185.000
(<r²>)^1/2	13.601

	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: PBE1PBE/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)