CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/cc-pVTZ

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-1073.140220
Energy at 298.15K
HF Energy	-1073.140220
Nuclear repulsion energy	265.185993

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/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	3106	3002	4.76	80.86	0.17	0.29
2	A	2928	2831	55.65	146.33	0.30	0.46
3	A	1836	1775	148.88	16.91	0.49	0.66
4	A	1398	1351	12.88	3.80	0.41	0.58
5	A	1261	1219	11.23	2.77	0.75	0.85
6	A	1209	1169	10.03	6.24	0.72	0.84
7	A	1025	990	13.37	1.82	0.55	0.71
8	A	926	895	11.36	3.59	0.62	0.77
9	A	782	756	70.32	5.54	0.71	0.83
10	A	632	611	36.91	10.51	0.08	0.15
11	A	605	585	45.98	7.57	0.45	0.62
12	A	337	326	2.24	3.16	0.17	0.29
13	A	269	260	3.50	5.10	0.61	0.75
14	A	216	209	2.38	1.49	0.71	0.83
15	A	87	84	9.72	1.73	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8307.6 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 8030.9 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/cc-pVTZ

A	B	C
0.12230	0.08945	0.05485

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.090	-0.018	0.524
C2	-0.692	-1.295	0.208
H3	0.228	0.077	1.597
Cl4	1.742	-0.235	-0.170
Cl5	-0.707	1.448	-0.059
O6	-1.757	-1.327	-0.330
H7	-0.158	-2.205	0.539

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5302	1.0868	1.8046	1.7684	2.4193	2.2007
C2	1.5302		2.1584	2.6815	2.7566	1.1934	1.1057
H3	1.0868	2.1584		2.3486	2.3447	3.1021	2.5450
Cl4	1.8046	2.6815	2.3486		2.9745	3.6689	2.8270
Cl5	1.7684	2.7566	2.3447	2.9745		2.9797	3.7426
O6	2.4193	1.1934	3.1021	3.6689	2.9797		2.0204
H7	2.2007	1.1057	2.5450	2.8270	3.7426	2.0204

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.853	C1	C2	H7	112.205
C2	C1	H3	109.975	C2	C1	Cl4	106.759
C2	C1	Cl5	113.175	H3	C1	Cl4	105.958
H3	C1	Cl5	108.024	Cl4	C1	Cl5	112.706
O6	C2	H7	122.942

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.020
2	C	0.143
3	H	0.157
4	Cl	-0.099
5	Cl	-0.065
6	O	-0.198
7	H	0.083

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

	x	y	z	Total
	1.247	-0.665	1.968	2.422
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.439	-2.201	-1.282
y	-2.201	-41.905	-1.639
z	-1.282	-1.639	-40.292

Traceless
	x	y	z
x	-6.340	-2.201	-1.282
y	-2.201	1.960	-1.639
z	-1.282	-1.639	4.380

Polar
3z²-r²	8.760
x²-y²	-5.534
xy	-2.201
xz	-1.282
yz	-1.639

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

	x	y	z
x	8.808	-0.654	0.180
y	-0.654	7.772	-0.321
z	0.180	-0.321	5.367

<r²> (average value of r²) Å²

<r²>	186.581
(<r²>)^1/2	13.659

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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)