CCCBDB calculation results Page

using model chemistry: B2PLYP/6-31+G**

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-1072.547902
Energy at 298.15K
HF Energy	-1072.309375
Nuclear repulsion energy	264.943730

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/6-31+G**

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	3149	2999	4.99	85.11	0.18	0.31
2	A	3017	2873	45.50	135.17	0.31	0.47
3	A	1807	1721	131.90	17.93	0.38	0.55
4	A	1412	1345	12.62	3.62	0.48	0.65
5	A	1284	1223	15.11	3.81	0.70	0.83
6	A	1251	1191	11.75	7.66	0.74	0.85
7	A	1042	992	14.02	2.49	0.44	0.61
8	A	947	902	8.88	5.70	0.59	0.74
9	A	816	777	83.73	7.72	0.67	0.80
10	A	651	620	36.98	11.36	0.09	0.17
11	A	608	579	32.66	6.74	0.53	0.70
12	A	349	333	1.43	4.29	0.18	0.30
13	A	277	264	3.46	4.42	0.67	0.80
14	A	220	209	3.09	1.31	0.70	0.82
15	A	80	76	12.15	1.99	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 8454.4 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 8052.0 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/6-31+G**

A	B	C
0.12418	0.08831	0.05448

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.097	-0.031	0.509
C2	-0.724	-1.280	0.175
H3	0.215	0.040	1.591
Cl4	1.746	-0.274	-0.162
Cl5	-0.662	1.459	-0.058
O6	-1.836	-1.264	-0.297
H7	-0.199	-2.218	0.428

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5324	1.0902	1.7963	1.7659	2.4305	2.2086
C2	1.5324		2.1519	2.6877	2.7505	1.2081	1.1038
H3	1.0902	2.1519		2.3487	2.3453	3.0773	2.5734
Cl4	1.7963	2.6877	2.3487		2.9682	3.7177	2.8119
Cl5	1.7659	2.7505	2.3453	2.9682		2.9749	3.7380
O6	2.4305	1.2081	3.0773	3.7177	2.9749		2.0288
H7	2.2086	1.1038	2.5734	2.8119	3.7380	2.0288

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.547	C1	C2	H7	112.807
C2	C1	H3	109.110	C2	C1	Cl4	107.423
C2	C1	Cl5	112.813	H3	C1	Cl4	106.329
H3	C1	Cl5	108.062	Cl4	C1	Cl5	112.864
O6	C2	H7	122.638

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.249
2	C	0.135
3	H	0.244
4	Cl	0.005
5	Cl	0.031
6	O	-0.315
7	H	0.150

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

	x	y	z	Total
	1.350	-0.846	1.967	2.531
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.005	-2.219	-1.277
y	-2.219	-42.251	-1.531
z	-1.277	-1.531	-40.894

Traceless
	x	y	z
x	-7.432	-2.219	-1.277
y	-2.219	2.698	-1.531
z	-1.277	-1.531	4.734

Polar
3z²-r²	9.467
x²-y²	-6.754
xy	-2.219
xz	-1.277
yz	-1.531

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

	x	y	z
x	8.910	-0.638	0.233
y	-0.638	7.701	-0.235
z	0.233	-0.235	5.470

<r²> (average value of r²) Å²

<r²>	187.678
(<r²>)^1/2	13.700

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B2PLYP/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)