CCCBDB calculation results Page

using model chemistry: M06-2X/aug-cc-pVTZ

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 M06-2X/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at M06-2X/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/aug-cc-pVTZ

	hartrees
Energy at 0K	-1073.026470
Energy at 298.15K
HF Energy	-1073.026470
Nuclear repulsion energy	267.424920

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 M06-2X/aug-cc-pVTZ

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	3137	2998	5.56	75.27	0.15	0.27
2	A	2998	2866	36.85	118.43	0.27	0.42
3	A	1890	1806	160.62	17.00	0.38	0.55
4	A	1406	1344	14.66	2.76	0.35	0.52
5	A	1275	1219	9.30	2.10	0.75	0.86
6	A	1225	1170	11.57	4.68	0.67	0.81
7	A	1051	1004	14.87	1.93	0.35	0.52
8	A	948	906	8.49	3.08	0.60	0.75
9	A	836	799	74.03	6.10	0.71	0.83
10	A	658	629	33.70	14.63	0.07	0.12
11	A	625	597	31.18	5.29	0.45	0.62
12	A	348	333	1.50	3.23	0.13	0.24
13	A	277	264	3.78	2.97	0.59	0.74
14	A	223	213	2.85	0.98	0.64	0.78
15	A	89	85	10.80	1.22	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 8492.8 cm^-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 8116.5 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 M06-2X/aug-cc-pVTZ

A	B	C
0.12551	0.09063	0.05582

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

Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	-0.023	0.521
C2	-0.704	-1.280	0.193
H3	0.225	0.060	1.597
Cl4	1.725	-0.253	-0.168
Cl5	-0.676	1.439	-0.058
O6	-1.779	-1.276	-0.315
H7	-0.179	-2.208	0.480

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5271	1.0868	1.7817	1.7528	2.4067	2.2033
C2	1.5271		2.1520	2.6617	2.7316	1.1894	1.1036
H3	1.0868	2.1520		2.3372	2.3355	3.0755	2.5604
Cl4	1.7817	2.6617	2.3372		2.9396	3.6532	2.8052
Cl5	1.7528	2.7316	2.3355	2.9396		2.9419	3.7203
O6	2.4067	1.1894	3.0755	3.6532	2.9419		2.0151
H7	2.2033	1.1036	2.5604	2.8052	3.7203	2.0151

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.272	C1	C2	H7	112.771
C2	C1	H3	109.673	C2	C1	Cl4	106.860
C2	C1	Cl5	112.599	H3	C1	Cl4	106.603
H3	C1	Cl5	108.374	Cl4	C1	Cl5	112.546
O6	C2	H7	122.957

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.073
2	C	0.111
3	H	0.293
4	Cl	-0.125
5	Cl	-0.096
6	O	-0.588
7	H	0.478

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

	x	y	z	Total
	1.393	-0.734	1.950	2.506
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.831	-2.247	-1.317
y	-2.247	-41.710	-1.664
z	-1.317	-1.664	-40.451

Traceless
	x	y	z
x	-6.750	-2.247	-1.317
y	-2.247	2.431	-1.664
z	-1.317	-1.664	4.319

Polar
3z²-r²	8.638
x²-y²	-6.121
xy	-2.247
xz	-1.317
yz	-1.664

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

	x	y	z
x	9.613	-0.539	0.190
y	-0.539	8.650	-0.202
z	0.190	-0.202	6.573

<r²> (average value of r²) Å²

<r²>	183.865
(<r²>)^1/2	13.560

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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)