CCCBDB calculation results Page

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS eclipsed, cis	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

CS eclipsed, cis

¹A^'

Conformer 1 (C1 bisecting, trans)

Jump to S1C2

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-613.322342
Energy at 298.15K
HF Energy	-613.322342
Nuclear repulsion energy	143.087930

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 B3PW91/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS eclipsed, cis)

Jump to S1C1

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-613.321430
Energy at 298.15K	-613.324876
HF Energy	-613.321430
Nuclear repulsion energy	147.018382

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	2945	15.44
2	A'	2878	2767	100.60
3	A'	1871	1799	131.17
4	A'	1424	1369	25.84
5	A'	1405	1351	13.41
6	A'	1293	1243	17.85
7	A'	944	908	5.85
8	A'	778	748	7.94
9	A'	641	616	44.08
10	A'	208	200	2.65
11	A"	3116	2996	0.30
12	A"	1198	1152	1.18
13	A"	1031	991	1.19
14	A"	681	654	1.85
15	A"	180	173	0.69

Unscaled Zero Point Vibrational Energy (zpe) 10355.0 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 9955.3 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 B3PW91/6-31G(2df,p)

A	B	C
0.51039	0.12745	0.10396

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.918	0.000
C2	1.364	0.263	0.000
Cl3	-1.345	-0.231	0.000
O4	1.583	-0.913	0.000
H5	-0.082	1.561	0.882
H6	-0.082	1.561	-0.882
H7	2.185	1.018	0.000

Atom - Atom Distances (Å)

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5125	1.7685	2.4197	1.0955	1.0955	2.1873
C2	1.5125		2.7533	1.1962	2.1341	2.1341	1.1155
Cl3	1.7685	2.7533		3.0060	2.3634	2.3634	3.7443
O4	2.4197	1.1962	3.0060		3.1100	3.1100	2.0226
H5	1.0955	2.1341	2.3634	3.1100		1.7649	2.4926
H6	1.0955	2.1341	2.3634	3.1100	1.7649		2.4926
H7	2.1873	1.1155	3.7443	2.0226	2.4926	2.4926

picture of chloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.183	C1	C2	H7	111.782
C2	C1	Cl3	113.878	C2	C1	H5	108.772
C2	C1	H6	108.772	Cl3	C1	H5	108.949
Cl3	C1	H6	108.949	O4	C2	H7	122.035
H5	C1	H6	107.320

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.332
2	C	0.156
3	Cl	-0.120
4	O	-0.211
5	H	0.196
6	H	0.196
7	H	0.115

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

	x	y	z	Total
	0.634	3.290	0.000	3.351
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.824	3.529	0.000
y	3.529	-29.002	0.000
z	0.000	0.000	-28.888

Traceless
	x	y	z
x	-2.879	3.529	0.000
y	3.529	1.354	0.000
z	0.000	0.000	1.525

Polar
3z²-r²	3.051
x²-y²	-2.822
xy	3.529
xz	0.000
yz	0.000

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

	x	y	z
x	6.374	0.535	0.000
y	0.535	5.660	0.000
z	0.000	0.000	3.755

<r²> (average value of r²) Å²

<r²>	105.921
(<r²>)^1/2	10.292

	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 CH2ClCHO (chloroacetaldehyde)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)