CCCBDB calculation results Page

using model chemistry: B2PLYP/3-21G

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/3-21G

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

Geometric Data calculated at B2PLYP/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS eclipsed, cis)

Jump to S1C1

Energy calculated at B2PLYP/3-21G

	hartrees
Energy at 0K	-609.983377
Energy at 298.15K	-609.986798
HF Energy	-609.861843
Nuclear repulsion energy	143.809593

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3133	6.15
2	A'	2949	2949	84.78
3	A'	1713	1713	54.27
4	A'	1508	1508	32.55
5	A'	1442	1442	12.36
6	A'	1299	1299	17.86
7	A'	919	919	8.13
8	A'	751	751	3.64
9	A'	589	589	39.63
10	A'	217	217	1.81
11	A"	3194	3194	0.02
12	A"	1235	1235	1.90
13	A"	1034	1034	0.74
14	A"	730	730	5.81
15	A"	166	166	0.32

Unscaled Zero Point Vibrational Energy (zpe) 10438.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10438.6 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/3-21G

A	B	C
0.46547	0.12551	0.10076

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

Geometric Data calculated at B2PLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.987	0.000
C2	1.372	0.339	0.000
Cl3	-1.353	-0.313	0.000
O4	1.610	-0.867	0.000
H5	-0.141	1.596	0.893
H6	-0.141	1.596	-0.893
H7	2.169	1.103	0.000

Atom - Atom Distances (Å)

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5170	1.8758	2.4556	1.0902	1.0902	2.1724
C2	1.5170		2.8017	1.2301	2.1597	2.1597	1.1043
Cl3	1.8758	2.8017		3.0144	2.4306	2.4306	3.7961
O4	2.4556	1.2301	3.0144		3.1511	3.1511	2.0486
H5	1.0902	2.1597	2.4306	3.1511		1.7867	2.5253
H6	1.0902	2.1597	2.4306	3.1511	1.7867		2.5253
H7	2.1724	1.1043	3.7961	2.0486	2.5253	2.5253

picture of chloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.420	C1	C2	H7	110.966
C2	C1	Cl3	110.897	C2	C1	H5	110.803
C2	C1	H6	110.803	Cl3	C1	H5	107.072
Cl3	C1	H6	107.072	O4	C2	H7	122.614
H5	C1	H6	110.062

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.658
2	C	0.303
3	Cl	-0.006
4	O	-0.413
5	H	0.288
6	H	0.288
7	H	0.198

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

	x	y	z	Total
	1.068	3.997	0.000	4.137
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.228	3.420	0.000
y	3.420	-29.461	0.000
z	0.000	0.000	-29.616

Traceless
	x	y	z
x	-3.689	3.420	0.000
y	3.420	1.961	0.000
z	0.000	0.000	1.728

Polar
3z²-r²	3.457
x²-y²	-3.767
xy	3.420
xz	0.000
yz	0.000

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

	x	y	z
x	5.323	0.997	0.000
y	0.997	5.024	0.000
z	0.000	0.000	2.461

<r²> (average value of r²) Å²

<r²>	109.227
(<r²>)^1/2	10.451

	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/3-21G

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)