CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/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

Energy calculated at B2PLYP=FULLultrafine/3-21G

	hartrees
Energy at 0K	-1067.198887
Energy at 298.15K
Nuclear repulsion energy

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=FULLultrafine/3-21G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/3-21G

	hartrees
Energy at 0K	-1067.198328
Energy at 298.15K
HF Energy	-1067.054897
Nuclear repulsion energy	258.558514

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=FULLultrafine/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	3212	3212	2.18	78.33	0.24	0.39
2	A	3018	3018	43.04	131.73	0.32	0.48
3	A	1699	1699	58.26	9.66	0.49	0.66
4	A	1436	1436	9.61	6.87	0.69	0.82
5	A	1272	1272	11.60	8.66	0.67	0.80
6	A	1198	1198	16.94	13.72	0.71	0.83
7	A	1037	1037	13.41	4.57	0.68	0.81
8	A	926	926	11.34	5.85	0.62	0.77
9	A	774	774	63.68	8.49	0.73	0.84
10	A	596	596	59.17	11.39	0.38	0.56
11	A	589	589	24.01	15.84	0.17	0.29
12	A	332	332	2.56	4.75	0.27	0.42
13	A	248	248	3.79	8.48	0.60	0.75
14	A	221	221	1.74	2.46	0.74	0.85
15	A	100	100	9.74	2.55	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8329.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8329.4 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=FULLultrafine/3-21G

A	B	C
0.11963	0.08344	0.05240

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

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.089	-0.043	0.573
C2	-0.614	-1.348	0.214
H3	0.237	0.082	1.641
Cl4	1.817	-0.132	-0.179
Cl5	-0.843	1.420	-0.061
O6	-1.703	-1.426	-0.350
H7	-0.022	-2.220	0.526

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5250	1.0854	1.8869	1.8471	2.4435	2.1795
C2	1.5250		2.1921	2.7469	2.7909	1.2277	1.0989
H3	1.0854	2.1921		2.4197	2.4196	3.1615	2.5702
Cl4	1.8869	2.7469	2.4197		3.0822	3.7538	2.8700
Cl5	1.8471	2.7909	2.4196	3.0822		2.9865	3.7768
O6	2.4435	1.2277	3.1615	3.7538	2.9865		2.0542
H7	2.1795	1.0989	2.5702	2.8700	3.7768	2.0542

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.813	C1	C2	H7	111.290
C2	C1	H3	113.149	C2	C1	Cl4	106.759
C2	C1	Cl5	111.360	H3	C1	Cl4	105.814
H3	C1	Cl5	108.383	Cl4	C1	Cl5	111.261
O6	C2	H7	123.897

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.646
2	C	0.312
3	H	0.323
4	Cl	0.051
5	Cl	0.098
6	O	-0.351
7	H	0.213

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

	x	y	z	Total
	0.874	-1.212	2.290	2.734
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.833	-1.746	-0.945
y	-1.746	-42.932	-1.542
z	-0.945	-1.542	-40.755

Traceless
	x	y	z
x	-6.990	-1.746	-0.945
y	-1.746	1.862	-1.542
z	-0.945	-1.542	5.128

Polar
3z²-r²	10.255
x²-y²	-5.901
xy	-1.746
xz	-0.945
yz	-1.542

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

	x	y	z
x	7.622	-0.993	0.125
y	-0.993	5.844	-0.449
z	0.125	-0.449	3.490

<r²> (average value of r²) Å²

<r²>	194.845
(<r²>)^1/2	13.959

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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)