CCCBDB calculation results Page

using model chemistry: wB97X-D/STO-3G

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 wB97X-D/STO-3G

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/STO-3G

	hartrees
Energy at 0K	-1060.965349
Energy at 298.15K
HF Energy	-1060.965349
Nuclear repulsion energy	258.301999

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 wB97X-D/STO-3G

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	3385	3385	3.06	42.33	0.30	0.46
2	A	3271	3271	11.27	58.63	0.36	0.52
3	A	1880	1880	26.58	6.05	0.19	0.32
4	A	1453	1453	30.94	7.61	0.74	0.85
5	A	1320	1320	3.64	5.57	0.63	0.77
6	A	1295	1295	14.48	10.94	0.68	0.81
7	A	1035	1035	18.28	1.77	0.74	0.85
8	A	939	939	11.91	6.38	0.58	0.73
9	A	919	919	54.20	7.15	0.72	0.84
10	A	685	685	19.50	10.99	0.05	0.10
11	A	629	629	27.41	5.11	0.75	0.86
12	A	330	330	1.12	2.98	0.29	0.45
13	A	259	259	5.89	4.09	0.74	0.85
14	A	192	192	0.81	1.28	0.70	0.82
15	A	69	69	6.05	1.44	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 8830.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8830.2 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 wB97X-D/STO-3G

A	B	C
0.11852	0.08378	0.05220

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

Geometric Data calculated at wB97X-D/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.115	-0.039	0.544
C2	-0.752	-1.321	0.218
H3	0.259	0.068	1.640
Cl4	1.790	-0.268	-0.180
Cl5	-0.693	1.484	-0.055
O6	-1.856	-1.289	-0.347
H7	-0.236	-2.257	0.561

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5817	1.1110	1.8386	1.8247	2.4976	2.2450
C2	1.5817		2.2306	2.7798	2.8187	1.2398	1.1219
H3	1.1110	2.2306		2.4014	2.4052	3.2033	2.6101
Cl4	1.8386	2.7798	2.4014		3.0406	3.7891	2.9337
Cl5	1.8247	2.8187	2.4052	3.0406		3.0207	3.8178
O6	2.4976	1.2398	3.2033	3.7891	3.0207		2.0933
H7	2.2450	1.1219	2.6101	2.9337	3.8178	2.0933

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.100	C1	C2	H7	111.138
C2	C1	H3	110.651	C2	C1	Cl4	108.495
C2	C1	Cl5	111.481	H3	C1	Cl4	106.375
H3	C1	Cl5	107.528	Cl4	C1	Cl5	112.199
O6	C2	H7	124.762

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.018
2	C	0.118
3	H	0.139
4	Cl	-0.108
5	Cl	-0.095
6	O	-0.129
7	H	0.093

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

	x	y	z	Total
	0.145	-1.550	1.966	2.508
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.408	-0.038	-0.534
y	-0.038	-39.299	-0.888
z	-0.534	-0.888	-37.174

Traceless
	x	y	z
x	-6.172	-0.038	-0.534
y	-0.038	1.492	-0.888
z	-0.534	-0.888	4.680

Polar
3z²-r²	9.360
x²-y²	-5.110
xy	-0.038
xz	-0.534
yz	-0.888

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

	x	y	z
x	4.414	-0.696	0.130
y	-0.696	3.336	-0.310
z	0.130	-0.310	1.776

<r²> (average value of r²) Å²

<r²>	193.045
(<r²>)^1/2	13.894

	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 CHCl2CHO (dichloroacetaldehyde)

using model chemistry: wB97X-D/STO-3G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)