CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/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

Energy calculated at B2PLYP=FULLultrafine/6-311G**

	hartrees
Energy at 0K	-1072.690390
Energy at 298.15K
Nuclear repulsion energy

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 B2PLYP=FULLultrafine/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-311G**

	hartrees
Energy at 0K	-1072.687465
Energy at 298.15K
HF Energy	-1072.392539
Nuclear repulsion energy	265.456989

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 B2PLYP=FULLultrafine/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	3139	3139	5.46	80.77	0.21	0.34
2	A	2971	2971	59.81	148.23	0.32	0.48
3	A	1821	1821	128.58	13.24	0.56	0.72
4	A	1411	1411	15.53	4.13	0.46	0.63
5	A	1283	1283	18.96	4.57	0.68	0.81
6	A	1249	1249	10.97	8.12	0.75	0.86
7	A	1039	1039	14.68	2.39	0.47	0.64
8	A	942	942	11.52	5.43	0.64	0.78
9	A	813	813	84.20	7.22	0.72	0.84
10	A	648	648	38.38	9.11	0.10	0.18
11	A	618	618	38.06	7.73	0.45	0.62
12	A	347	347	1.80	3.25	0.25	0.40
13	A	280	280	2.68	6.13	0.65	0.79
14	A	223	223	2.51	1.79	0.71	0.83
15	A	88	88	10.23	2.28	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8435.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8435.7 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 B2PLYP=FULLultrafine/6-311G**

A	B	C
0.12369	0.08909	0.05488

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	-0.024	0.518
C2	-0.715	-1.285	0.196
H3	0.226	0.057	1.596
Cl4	1.740	-0.258	-0.168
Cl5	-0.680	1.452	-0.057
O6	-1.795	-1.286	-0.320
H7	-0.192	-2.209	0.505

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5342	1.0883	1.7956	1.7646	2.4247	2.2039
C2	1.5342		2.1552	2.6864	2.7488	1.1973	1.1057
H3	1.0883	2.1552		2.3463	2.3445	3.0918	2.5493
Cl4	1.7956	2.6864	2.3463		2.9654	3.6855	2.8272
Cl5	1.7646	2.7488	2.3445	2.9654		2.9686	3.7357
O6	2.4247	1.1973	3.0918	3.6855	2.9686		2.0255
H7	2.2039	1.1057	2.5493	2.8272	3.7357	2.0255

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.710	C1	C2	H7	112.177
C2	C1	H3	109.352	C2	C1	Cl4	107.304
C2	C1	Cl5	112.689	H3	C1	Cl4	106.293
H3	C1	Cl5	108.180	Cl4	C1	Cl5	112.800
O6	C2	H7	123.111

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.341
2	C	0.225
3	H	0.223
4	Cl	-0.014
5	Cl	0.015
6	O	-0.220
7	H	0.113

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

	x	y	z	Total
	1.084	-0.895	1.957	2.410
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.275	-1.965	-1.219
y	-1.965	-42.401	-1.526
z	-1.219	-1.526	-40.976

Traceless
	x	y	z
x	-6.586	-1.965	-1.219
y	-1.965	2.224	-1.526
z	-1.219	-1.526	4.362

Polar
3z²-r²	8.725
x²-y²	-5.874
xy	-1.965
xz	-1.219
yz	-1.526

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

	x	y	z
x	8.015	-0.870	0.127
y	-0.870	6.896	-0.406
z	0.127	-0.406	4.369

<r²> (average value of r²) Å²

<r²>	186.759
(<r²>)^1/2	13.666

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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)