CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/6-31G**

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 B3LYPultrafine/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-1073.006513
Energy at 298.15K
HF Energy	-1073.006513
Nuclear repulsion energy	264.066698

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 B3LYPultrafine/6-31G**

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	3119	2996	3.98	84.00	0.23	0.38
2	A	2957	2841	54.12	133.23	0.32	0.48
3	A	1857	1784	129.54	14.74	0.45	0.62
4	A	1406	1351	14.70	4.92	0.69	0.81
5	A	1267	1217	13.66	5.65	0.75	0.85
6	A	1226	1178	13.63	10.92	0.73	0.84
7	A	1027	987	11.57	2.87	0.56	0.72
8	A	929	893	11.89	6.18	0.61	0.75
9	A	790	759	82.86	6.52	0.68	0.81
10	A	636	611	41.95	9.94	0.11	0.20
11	A	601	577	41.98	8.14	0.44	0.62
12	A	341	328	1.91	3.92	0.23	0.37
13	A	272	261	3.53	5.95	0.64	0.78
14	A	219	210	2.35	1.64	0.72	0.83
15	A	85	81	10.04	2.12	0.72	0.83

Unscaled Zero Point Vibrational Energy (zpe) 8365.8 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 8037.9 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 B3LYPultrafine/6-31G**

A	B	C
0.12285	0.08787	0.05419

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.095	-0.027	0.516
C2	-0.708	-1.296	0.188
H3	0.223	0.057	1.597
Cl4	1.756	-0.248	-0.166
Cl5	-0.696	1.455	-0.058
O6	-1.800	-1.301	-0.312
H7	-0.170	-2.220	0.479

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5370	1.0921	1.8091	1.7749	2.4292	2.2093
C2	1.5370		2.1640	2.7009	2.7613	1.2009	1.1088
H3	1.0921	2.1640		2.3566	2.3530	3.0957	2.5672
Cl4	1.8091	2.7009	2.3566		2.9872	3.7116	2.8306
Cl5	1.7749	2.7613	2.3530	2.9872		2.9799	3.7509
O6	2.4292	1.2009	3.0957	3.7116	2.9799		2.0318
H7	2.2093	1.1088	2.5672	2.8306	3.7509	2.0318

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.613	C1	C2	H7	112.227
C2	C1	H3	109.633	C2	C1	Cl4	107.368
C2	C1	Cl5	112.776	H3	C1	Cl4	105.985
H3	C1	Cl5	107.932	Cl4	C1	Cl5	112.912
O6	C2	H7	123.156

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.350
2	C	0.328
3	H	0.216
4	Cl	-0.006
5	Cl	0.031
6	O	-0.334
7	H	0.115

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

	x	y	z	Total
	1.107	-0.881	1.981	2.434
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.384	-1.923	-1.121
y	-1.923	-41.449	-1.452
z	-1.121	-1.452	-39.971

Traceless
	x	y	z
x	-6.675	-1.923	-1.121
y	-1.923	2.229	-1.452
z	-1.121	-1.452	4.446

Polar
3z²-r²	8.891
x²-y²	-5.936
xy	-1.923
xz	-1.121
yz	-1.452

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

	x	y	z
x	7.814	-0.731	0.177
y	-0.731	6.745	-0.331
z	0.177	-0.331	4.303

<r²> (average value of r²) Å²

<r²>	188.007
(<r²>)^1/2	13.712

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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)