CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/3-21G

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/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/3-21G

	hartrees
Energy at 0K	-1067.752868
Energy at 298.15K
HF Energy	-1067.752868
Nuclear repulsion energy	258.913088

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/3-21G

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	3184	3072	1.85	82.41	0.23	0.37
2	A	2981	2876	43.00	135.02	0.32	0.49
3	A	1751	1690	74.47	14.26	0.44	0.61
4	A	1424	1374	10.86	6.50	0.72	0.83
5	A	1259	1215	11.95	9.57	0.65	0.79
6	A	1183	1141	15.47	14.08	0.70	0.82
7	A	1032	996	12.89	4.67	0.71	0.83
8	A	917	885	10.25	5.92	0.54	0.70
9	A	765	738	66.14	7.26	0.72	0.83
10	A	594	574	47.49	13.39	0.17	0.28
11	A	587	566	48.61	13.97	0.33	0.50
12	A	330	318	3.10	4.52	0.26	0.41
13	A	247	239	3.89	8.61	0.59	0.74
14	A	219	212	1.53	2.64	0.74	0.85
15	A	99	96	9.56	2.48	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 8286.5 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 7995.7 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/3-21G

A	B	C
0.11912	0.08403	0.05262

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

Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.085	-0.036	0.576
C2	-0.599	-1.351	0.222
H3	0.237	0.095	1.644
Cl4	1.813	-0.115	-0.181
Cl5	-0.860	1.412	-0.062
O6	-1.668	-1.451	-0.358
H7	0.001	-2.211	0.561

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5240	1.0874	1.8877	1.8435	2.4381	2.1770
C2	1.5240		2.1939	2.7397	2.7908	1.2201	1.1022
H3	1.0874	2.1939		2.4201	2.4192	3.1665	2.5590
Cl4	1.8877	2.7397	2.4201		3.0811	3.7319	2.8677
Cl5	1.8435	2.7908	2.4192	3.0811		2.9897	3.7767
O6	2.4381	1.2201	3.1665	3.7319	2.9897		2.0515
H7	2.1770	1.1022	2.5590	2.8677	3.7767	2.0515

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	125.007	C1	C2	H7	110.962
C2	C1	H3	113.252	C2	C1	Cl4	106.351
C2	C1	Cl5	111.585	H3	C1	Cl4	105.701
H3	C1	Cl5	108.492	Cl4	C1	Cl5	111.323
O6	C2	H7	124.031

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.659
2	C	0.312
3	H	0.326
4	Cl	0.056
5	Cl	0.107
6	O	-0.354
7	H	0.212

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

	x	y	z	Total
	0.885	-1.141	2.339	2.748
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.349	-1.804	-0.937
y	-1.804	-42.668	-1.583
z	-0.937	-1.583	-40.432

Traceless
	x	y	z
x	-6.799	-1.804	-0.937
y	-1.804	1.723	-1.583
z	-0.937	-1.583	5.076

Polar
3z²-r²	10.153
x²-y²	-5.681
xy	-1.804
xz	-0.937
yz	-1.583

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

	x	y	z
x	7.704	-0.938	0.144
y	-0.938	5.948	-0.455
z	0.144	-0.455	3.551

<r²> (average value of r²) Å²

<r²>	194.102
(<r²>)^1/2	13.932

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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)