CCCBDB calculation results Page

using model chemistry: wB97X-D/6-31G(2df,p)

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 wB97X-D/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G(2df,p)

	hartrees
Energy at 0K	-1072.941009
Energy at 298.15K
HF Energy	-1072.941009
Nuclear repulsion energy	266.548612

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 wB97X-D/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	3131	3131	4.01	72.45	0.22	0.36
2	A	2961	2961	50.39	118.95	0.31	0.48
3	A	1896	1896	133.36	12.60	0.42	0.59
4	A	1407	1407	14.58	4.10	0.62	0.77
5	A	1270	1270	11.65	3.24	0.74	0.85
6	A	1225	1225	12.87	7.00	0.71	0.83
7	A	1043	1043	13.14	2.16	0.51	0.68
8	A	947	947	11.06	4.76	0.63	0.77
9	A	836	836	77.12	5.51	0.70	0.82
10	A	660	660	37.71	10.19	0.09	0.16
11	A	624	624	29.72	5.62	0.41	0.59
12	A	348	348	1.34	2.80	0.19	0.33
13	A	276	276	3.64	3.98	0.63	0.77
14	A	220	220	2.73	1.11	0.69	0.82
15	A	92	92	9.73	1.51	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8466.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8466.9 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 wB97X-D/6-31G(2df,p)

A	B	C
0.12479	0.08990	0.05538

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.099	-0.024	0.518
C2	-0.718	-1.281	0.191
H3	0.228	0.058	1.599
Cl4	1.731	-0.262	-0.168
Cl5	-0.669	1.448	-0.058
O6	-1.796	-1.270	-0.315
H7	-0.192	-2.211	0.487

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5340	1.0911	1.7858	1.7576	2.4159	2.2060
C2	1.5340		2.1608	2.6759	2.7405	1.1908	1.1082
H3	1.0911	2.1608		2.3410	2.3405	3.0858	2.5618
Cl4	1.7858	2.6759	2.3410		2.9489	3.6705	2.8147
Cl5	1.7576	2.7405	2.3405	2.9489		2.9536	3.7295
O6	2.4159	1.1908	3.0858	3.6705	2.9536		2.0242
H7	2.2060	1.1082	2.5618	2.8147	3.7295	2.0242

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.427	C1	C2	H7	112.214
C2	C1	H3	109.650	C2	C1	Cl4	107.182
C2	C1	Cl5	112.549	H3	C1	Cl4	106.407
H3	C1	Cl5	108.208	Cl4	C1	Cl5	112.651
O6	C2	H7	123.358

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.134
2	C	0.158
3	H	0.216
4	Cl	-0.103
5	Cl	-0.079
6	O	-0.204
7	H	0.146

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

	x	y	z	Total
	1.154	-0.865	1.931	2.410
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.810	-1.907	-1.166
y	-1.907	-40.995	-1.520
z	-1.166	-1.520	-39.626

Traceless
	x	y	z
x	-6.500	-1.907	-1.166
y	-1.907	2.223	-1.520
z	-1.166	-1.520	4.277

Polar
3z²-r²	8.554
x²-y²	-5.815
xy	-1.907
xz	-1.166
yz	-1.520

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

	x	y	z
x	8.177	-0.633	0.155
y	-0.633	7.319	-0.270
z	0.155	-0.270	5.111

<r²> (average value of r²) Å²

<r²>	184.497
(<r²>)^1/2	13.583

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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)