CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/TZVP

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/TZVP

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

Geometric Data calculated at B3LYPultrafine/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-1073.113213
Energy at 298.15K
HF Energy	-1073.113213
Nuclear repulsion energy	264.126402

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/TZVP

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	3117	3003	4.55	85.57	0.18	0.31
2	A	2939	2831	52.54	146.51	0.31	0.47
3	A	1834	1767	157.28	19.73	0.39	0.56
4	A	1408	1356	13.28	3.78	0.57	0.73
5	A	1265	1218	14.12	4.68	0.75	0.86
6	A	1219	1175	12.00	6.90	0.71	0.83
7	A	1025	988	12.60	2.41	0.53	0.69
8	A	925	891	11.94	4.95	0.60	0.75
9	A	783	754	73.44	6.92	0.69	0.82
10	A	630	607	39.90	10.23	0.12	0.22
11	A	603	581	49.60	9.52	0.50	0.66
12	A	337	325	2.27	3.12	0.20	0.33
13	A	269	259	3.66	6.01	0.62	0.77
14	A	218	210	2.35	1.93	0.73	0.85
15	A	85	82	11.41	1.98	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 8327.9 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 8023.1 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/TZVP

A	B	C
0.12141	0.08859	0.05431

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.089	-0.021	0.522
C2	-0.685	-1.303	0.203
H3	0.221	0.073	1.598
Cl4	1.754	-0.226	-0.169
Cl5	-0.722	1.451	-0.059
O6	-1.755	-1.344	-0.326
H7	-0.143	-2.211	0.526

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5315	1.0877	1.8141	1.7780	2.4231	2.2032
C2	1.5315		2.1584	2.6919	2.7668	1.1947	1.1061
H3	1.0877	2.1584		2.3575	2.3525	3.1007	2.5491
Cl4	1.8141	2.6919	2.3575		2.9922	3.6862	2.8327
Cl5	1.7780	2.7668	2.3525	2.9922		2.9917	3.7540
O6	2.4231	1.1947	3.1007	3.6862	2.9917		2.0196
H7	2.2032	1.1061	2.5491	2.8327	3.7540	2.0196

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	125.000	C1	C2	H7	112.292
C2	C1	H3	109.830	C2	C1	Cl4	106.842
C2	C1	Cl5	113.240	H3	C1	Cl4	105.940
H3	C1	Cl5	107.920	Cl4	C1	Cl5	112.815
O6	C2	H7	122.706

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.087
2	C	0.097
3	H	0.205
4	Cl	-0.062
5	Cl	-0.028
6	O	-0.229
7	H	0.104

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

	x	y	z	Total
	1.299	-0.695	2.051	2.525
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.061	-2.402	-1.372
y	-2.402	-42.137	-1.692
z	-1.372	-1.692	-40.459

Traceless
	x	y	z
x	-6.763	-2.402	-1.372
y	-2.402	2.124	-1.692
z	-1.372	-1.692	4.640

Polar
3z²-r²	9.279
x²-y²	-5.924
xy	-2.402
xz	-1.372
yz	-1.692

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

	x	y	z
x	8.587	-0.696	0.220
y	-0.696	7.310	-0.333
z	0.220	-0.333	5.063

<r²> (average value of r²) Å²

<r²>	188.233
(<r²>)^1/2	13.720

	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: B3LYPultrafine/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)