CCCBDB calculation results Page

using model chemistry: B2PLYP/6-31G*

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

Vibrational Frequencies calculated at B2PLYP/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS eclipsed, cis)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-613.097352
Energy at 298.15K	-613.100803
HF Energy	-612.910636
Nuclear repulsion energy	146.429355

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	2948	16.13
2	A'	2954	2804	101.17
3	A'	1834	1741	110.20
4	A'	1491	1415	21.41
5	A'	1434	1361	14.67
6	A'	1347	1279	21.95
7	A'	962	913	5.74
8	A'	783	744	7.96
9	A'	641	608	43.62
10	A'	217	206	2.55
11	A"	3158	2998	1.49
12	A"	1233	1171	2.00
13	A"	1057	1003	1.76
14	A"	713	677	1.84
15	A"	164	156	0.72

Unscaled Zero Point Vibrational Energy (zpe) 10546.9 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 10011.1 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/6-31G*

A	B	C
0.50289	0.12697	0.10333

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.926	0.000
C2	1.367	0.270	0.000
Cl3	-1.347	-0.234	0.000
O4	1.586	-0.919	0.000
H5	-0.083	1.567	0.883
H6	-0.083	1.567	-0.883
H7	2.190	1.015	0.000

Atom - Atom Distances (Å)

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5159	1.7779	2.4327	1.0938	1.0938	2.1914
C2	1.5159		2.7603	1.2087	2.1362	2.1362	1.1104
Cl3	1.7779	2.7603		3.0122	2.3704	2.3704	3.7511
O4	2.4327	1.2087	3.0122		3.1214	3.1214	2.0260
H5	1.0938	2.1362	2.3704	3.1214		1.7652	2.5000
H6	1.0938	2.1362	2.3704	3.1214	1.7652		2.5000
H7	2.1914	1.1104	3.7511	2.0260	2.5000	2.5000

picture of chloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.103	C1	C2	H7	112.189
C2	C1	Cl3	113.626	C2	C1	H5	108.805
C2	C1	H6	108.805	Cl3	C1	H5	108.923
Cl3	C1	H6	108.923	O4	C2	H7	121.708
H5	C1	H6	107.589

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.465
2	C	0.293
3	Cl	-0.035
4	O	-0.386
5	H	0.225
6	H	0.225
7	H	0.144

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

	x	y	z	Total
	0.710	3.668	0.000	3.736
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.374	3.919	0.000
y	3.919	-29.484	0.000
z	0.000	0.000	-29.257

Traceless
	x	y	z
x	-3.003	3.919	0.000
y	3.919	1.331	0.000
z	0.000	0.000	1.672

Polar
3z²-r²	3.343
x²-y²	-2.889
xy	3.919
xz	0.000
yz	0.000

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

	x	y	z
x	5.727	0.643	0.000
y	0.643	5.303	0.000
z	0.000	0.000	3.107

<r²> (average value of r²) Å²

<r²>	106.729
(<r²>)^1/2	10.331

	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: B2PLYP/6-31G*

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)