CCCBDB calculation results Page

using model chemistry: PBE1PBE/3-21G

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/3-21G

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-1067.482424
Energy at 298.15K
HF Energy	-1067.482424
Nuclear repulsion energy	265.272003

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/3-21G

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	3142	3017	3.50	80.49	0.24	0.39
2	A	3004	2885	43.74	119.94	0.32	0.49
3	A	1786	1715	79.43	10.63	0.45	0.62
4	A	1422	1366	8.93	5.98	0.71	0.83
5	A	1282	1232	13.55	7.02	0.75	0.86
6	A	1246	1196	8.74	12.70	0.73	0.84
7	A	1041	1000	13.65	4.49	0.57	0.72
8	A	942	904	14.40	3.96	0.65	0.79
9	A	801	770	70.95	6.14	0.70	0.82
10	A	650	624	37.95	10.00	0.13	0.22
11	A	616	592	35.67	8.75	0.39	0.56
12	A	353	339	2.36	3.42	0.24	0.38
13	A	277	266	3.33	6.31	0.62	0.77
14	A	225	216	3.10	1.57	0.70	0.83
15	A	105	101	9.40	2.07	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 8445.8 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 8111.3 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/3-21G

A	B	C
0.12573	0.08817	0.05506

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.107	-0.021	0.534
C2	-0.689	-1.286	0.200
H3	0.239	0.065	1.616
Cl4	1.749	-0.233	-0.173
Cl5	-0.708	1.428	-0.059
O6	-1.789	-1.292	-0.322
H7	-0.138	-2.195	0.495

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5317	1.0932	1.8004	1.7652	2.4381	2.1879
C2	1.5317		2.1661	2.6818	2.7268	1.2175	1.1027
H3	1.0932	2.1661		2.3602	2.3581	3.1161	2.5505
Cl4	1.8004	2.6818	2.3602		2.9680	3.6961	2.8029
Cl5	1.7652	2.7268	2.3581	2.9680		2.9394	3.7091
O6	2.4381	1.2175	3.1161	3.6961	2.9394		2.0509
H7	2.1879	1.1027	2.5505	2.8029	3.7091	2.0509

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.564	C1	C2	H7	111.259
C2	C1	H3	110.095	C2	C1	Cl4	106.910
C2	C1	Cl5	111.401	H3	C1	Cl4	106.743
H3	C1	Cl5	108.887	Cl4	C1	Cl5	112.687
O6	C2	H7	124.176

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.599
2	C	0.282
3	H	0.338
4	Cl	0.042
5	Cl	0.076
6	O	-0.371
7	H	0.233

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

	x	y	z	Total
	1.091	-0.983	2.048	2.520
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.789	-1.907	-1.107
y	-1.907	-41.770	-1.518
z	-1.107	-1.518	-40.326

Traceless
	x	y	z
x	-6.741	-1.907	-1.107
y	-1.907	2.288	-1.518
z	-1.107	-1.518	4.453

Polar
3z²-r²	8.907
x²-y²	-6.019
xy	-1.907
xz	-1.107
yz	-1.518

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

	x	y	z
x	7.335	-0.797	0.183
y	-0.797	6.145	-0.339
z	0.183	-0.339	3.932

<r²> (average value of r²) Å²

<r²>	186.078
(<r²>)^1/2	13.641

	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/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)