CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-1072.748676
Energy at 298.15K
HF Energy	-1072.435671
Nuclear repulsion energy	265.996647

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/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	3126	3004	5.15	79.06	0.15	0.26
2	A	2969	2853	45.62	136.29	0.27	0.43
3	A	1799	1728	131.73	18.57	0.39	0.56
4	A	1400	1345	12.07	3.25	0.31	0.47
5	A	1272	1223	9.78	2.12	0.75	0.86
6	A	1222	1174	10.94	4.63	0.67	0.80
7	A	1031	991	14.85	1.92	0.34	0.51
8	A	937	901	8.59	3.01	0.57	0.73
9	A	803	772	72.49	5.84	0.71	0.83
10	A	644	619	32.84	14.56	0.07	0.12
11	A	613	589	35.50	6.20	0.44	0.61
12	A	341	328	1.83	3.61	0.12	0.21
13	A	273	262	3.40	3.23	0.59	0.74
14	A	217	209	2.73	0.99	0.64	0.78
15	A	86	83	10.10	1.33	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8366.6 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 8040.3 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/aug-cc-pVTZ

A	B	C
0.12361	0.08986	0.05523

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

Geometric Data calculated at B2PLYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.095	-0.021	0.524
C2	-0.702	-1.285	0.203
H3	0.228	0.068	1.598
Cl4	1.733	-0.252	-0.170
Cl5	-0.684	1.448	-0.058
O6	-1.779	-1.297	-0.324
H7	-0.177	-2.204	0.512

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5284	1.0862	1.7940	1.7618	2.4203	2.2001
C2	1.5284		2.1549	2.6716	2.7455	1.1988	1.1028
H3	1.0862	2.1549		2.3437	2.3409	3.0961	2.5509
Cl4	1.7940	2.6716	2.3437		2.9575	3.6678	2.8156
Cl5	1.7618	2.7455	2.3409	2.9575		2.9670	3.7311
O6	2.4203	1.1988	3.0961	3.6678	2.9670		2.0219
H7	2.2001	1.1028	2.5509	2.8156	3.7311	2.0219

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.670	C1	C2	H7	112.473
C2	C1	H3	109.856	C2	C1	Cl4	106.778
C2	C1	Cl5	112.926	H3	C1	Cl4	106.309
H3	C1	Cl5	108.211	Cl4	C1	Cl5	112.550
O6	C2	H7	122.857

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.192
2	C	0.021
3	H	0.237
4	Cl	-0.222
5	Cl	-0.188
6	O	-0.499
7	H	0.459

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

	x	y	z	Total
	1.317	-0.699	1.942	2.449
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.014	-2.219	-1.341
y	-2.219	-42.166	-1.674
z	-1.341	-1.674	-40.656

Traceless
	x	y	z
x	-6.603	-2.219	-1.341
y	-2.219	2.169	-1.674
z	-1.341	-1.674	4.434

Polar
3z²-r²	8.868
x²-y²	-5.848
xy	-2.219
xz	-1.341
yz	-1.674

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

	x	y	z
x	9.831	-0.525	0.214
y	-0.525	8.832	-0.212
z	0.214	-0.212	6.668

<r²> (average value of r²) Å²

<r²>	185.735
(<r²>)^1/2	13.628

	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/aug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)