CCCBDB calculation results Page

using model chemistry: B2PLYP/6-311+G(3df,2p)

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 B2PLYP/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-1072.727343
Energy at 298.15K
HF Energy	-1072.421147
Nuclear repulsion energy	266.545763

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/6-311+G(3df,2p)

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	3114	3114	5.45	77.23	0.16	0.27
2	A	2965	2965	45.76	130.71	0.28	0.44
3	A	1810	1810	133.69	18.17	0.39	0.56
4	A	1401	1401	11.87	3.22	0.34	0.50
5	A	1273	1273	10.23	2.07	0.74	0.85
6	A	1224	1224	10.90	4.33	0.68	0.81
7	A	1032	1032	15.15	2.00	0.37	0.54
8	A	940	940	8.84	3.07	0.57	0.73
9	A	809	809	71.97	5.70	0.71	0.83
10	A	649	649	33.96	12.97	0.07	0.13
11	A	617	617	32.72	5.93	0.42	0.60
12	A	344	344	1.75	3.39	0.12	0.21
13	A	277	277	3.33	3.17	0.61	0.76
14	A	218	218	2.91	1.00	0.63	0.77
15	A	87	87	10.09	1.36	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 8378.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8378.6 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/6-311+G(3df,2p)

A	B	C
0.12402	0.09028	0.05546

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

Geometric Data calculated at B2PLYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.096	-0.020	0.521
C2	-0.713	-1.278	0.204
H3	0.229	0.066	1.597
Cl4	1.727	-0.263	-0.170
Cl5	-0.670	1.450	-0.058
O6	-1.787	-1.282	-0.324
H7	-0.198	-2.202	0.519

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5295	1.0874	1.7877	1.7555	2.4193	2.2019
C2	1.5295		2.1530	2.6687	2.7411	1.1966	1.1036
H3	1.0874	2.1530		2.3396	2.3372	3.0937	2.5470
Cl4	1.7877	2.6687	2.3396		2.9478	3.6614	2.8173
Cl5	1.7555	2.7411	2.3372	2.9478		2.9634	3.7272
O6	2.4193	1.1966	3.0937	3.6614	2.9634		2.0205
H7	2.2019	1.1036	2.5470	2.8173	3.7272	2.0205

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.662	C1	C2	H7	112.487
C2	C1	H3	109.555	C2	C1	Cl4	106.868
C2	C1	Cl5	112.933	H3	C1	Cl4	106.367
H3	C1	Cl5	108.294	Cl4	C1	Cl5	112.602
O6	C2	H7	122.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.234
2	C	0.714
3	H	0.227
4	Cl	-0.165
5	Cl	-0.177
6	O	-0.530
7	H	0.165

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

	x	y	z	Total
	1.316	-0.704	1.929	2.440
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.062	-2.174	-1.390
y	-2.174	-42.120	-1.671
z	-1.390	-1.671	-40.787

Traceless
	x	y	z
x	-6.609	-2.174	-1.390
y	-2.174	2.305	-1.671
z	-1.390	-1.671	4.304

Polar
3z²-r²	8.608
x²-y²	-5.942
xy	-2.174
xz	-1.390
yz	-1.671

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

	x	y	z
x	9.660	-0.528	0.216
y	-0.528	8.672	-0.219
z	0.216	-0.219	6.519

<r²> (average value of r²) Å²

<r²>	185.123
(<r²>)^1/2	13.606

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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)