CCCBDB calculation results Page

using model chemistry: B97D3/6-31G(2df,p)

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 B97D3/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-31G(2df,p)

	hartrees
Energy at 0K	-1072.959563
Energy at 298.15K
HF Energy	-1072.959563
Nuclear repulsion energy	264.172716

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 B97D3/6-31G(2df,p)

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	3054	3054	3.54	80.89	0.21	0.34
2	A	2852	2852	70.50	141.20	0.33	0.50
3	A	1803	1803	129.06	17.24	0.38	0.55
4	A	1368	1368	13.23	5.22	0.68	0.81
5	A	1222	1222	14.34	4.19	0.75	0.86
6	A	1174	1174	9.90	7.55	0.70	0.82
7	A	991	991	11.45	2.66	0.56	0.72
8	A	894	894	12.72	3.99	0.58	0.73
9	A	748	748	70.49	3.90	0.69	0.82
10	A	614	614	39.27	11.15	0.08	0.15
11	A	589	589	55.76	8.35	0.40	0.58
12	A	328	328	2.99	3.32	0.16	0.28
13	A	266	266	3.16	5.42	0.58	0.73
14	A	214	214	1.73	1.56	0.70	0.82
15	A	87	87	7.81	1.60	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 8100.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8100.7 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 B97D3/6-31G(2df,p)

A	B	C
0.12054	0.08926	0.05465

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

Geometric Data calculated at B97D3/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.092	-0.004	0.534
C2	-0.677	-1.305	0.228
H3	0.243	0.107	1.613
Cl4	1.745	-0.219	-0.176
Cl5	-0.732	1.446	-0.060
O6	-1.729	-1.364	-0.347
H7	-0.129	-2.201	0.607

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5426	1.0953	1.8116	1.7703	2.4381	2.2091
C2	1.5426		2.1820	2.6851	2.7669	1.2006	1.1157
H3	1.0953	2.1820		2.3590	2.3544	3.1461	2.5453
Cl4	1.8116	2.6851	2.3590		2.9864	3.6618	2.8375
Cl5	1.7703	2.7669	2.3544	2.9864		2.9953	3.7556
O6	2.4381	1.2006	3.1461	3.6618	2.9953		2.0420
H7	2.2091	1.1157	2.5453	2.8375	3.7556	2.0420

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.976	C1	C2	H7	111.395
C2	C1	H3	110.465	C2	C1	Cl4	106.079
C2	C1	Cl5	113.090	H3	C1	Cl4	105.836
H3	C1	Cl5	108.172	Cl4	C1	Cl5	112.966
O6	C2	H7	123.629

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.091
2	C	0.165
3	H	0.192
4	Cl	-0.112
5	Cl	-0.086
6	O	-0.190
7	H	0.122

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

	x	y	z	Total
	1.014	-0.684	1.955	2.306
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.053	-1.926	-1.158
y	-1.926	-41.244	-1.592
z	-1.158	-1.592	-39.509

Traceless
	x	y	z
x	-5.677	-1.926	-1.158
y	-1.926	1.538	-1.592
z	-1.158	-1.592	4.139

Polar
3z²-r²	8.278
x²-y²	-4.810
xy	-1.926
xz	-1.158
yz	-1.592

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

	x	y	z
x	8.634	-0.574	0.190
y	-0.574	7.717	-0.316
z	0.190	-0.316	5.273

<r²> (average value of r²) Å²

<r²>	186.920
(<r²>)^1/2	13.672

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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)