CCCBDB calculation results Page

using model chemistry: B1B95/Def2TZVPP

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 B1B95/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at B1B95/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/Def2TZVPP

	hartrees
Energy at 0K	-1073.155464
Energy at 298.15K
HF Energy	-1073.155464
Nuclear repulsion energy	268.291054

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 B1B95/Def2TZVPP

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	3126	3126	5.46	82.04	0.17	0.29
2	A	2965	2965	51.55	137.80	0.29	0.45
3	A	1872	1872	156.49	17.74	0.41	0.58
4	A	1395	1395	12.67	3.49	0.42	0.59
5	A	1265	1265	11.66	2.91	0.74	0.85
6	A	1214	1214	9.56	5.17	0.72	0.84
7	A	1039	1039	14.59	1.54	0.44	0.61
8	A	943	943	9.26	3.75	0.63	0.77
9	A	822	822	74.59	5.72	0.71	0.83
10	A	659	659	35.78	9.60	0.10	0.18
11	A	623	623	32.27	6.12	0.43	0.60
12	A	340	340	1.66	2.27	0.18	0.31
13	A	272	272	3.82	4.15	0.64	0.78
14	A	213	213	2.91	1.21	0.70	0.82
15	A	90	90	9.89	1.49	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 8417.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8417.6 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 B1B95/Def2TZVPP

A	B	C
0.12582	0.09147	0.05624

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

Geometric Data calculated at B1B95/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	-0.014	0.519
C2	-0.688	-1.278	0.202
H3	0.230	0.074	1.594
Cl4	1.718	-0.241	-0.169
Cl5	-0.689	1.431	-0.058
O6	-1.755	-1.294	-0.320
H7	-0.155	-2.195	0.509

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5222	1.0864	1.7752	1.7435	2.4036	2.1957
C2	1.5222		2.1465	2.6464	2.7216	1.1883	1.1035
H3	1.0864	2.1465		2.3292	2.3272	3.0782	2.5442
Cl4	1.7752	2.6464	2.3292		2.9329	3.6326	2.7906
Cl5	1.7435	2.7216	2.3272	2.9329		2.9378	3.7083
O6	2.4036	1.1883	3.0782	3.6326	2.9378		2.0144
H7	2.1957	1.1035	2.5442	2.7906	3.7083	2.0144

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.492	C1	C2	H7	112.514
C2	C1	H3	109.619	C2	C1	Cl4	106.501
C2	C1	Cl5	112.726	H3	C1	Cl4	106.465
H3	C1	Cl5	108.401	Cl4	C1	Cl5	112.921
O6	C2	H7	122.994

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.044
2	C	0.102
3	H	0.142
4	Cl	-0.087
5	Cl	-0.053
6	O	-0.231
7	H	0.084

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

	x	y	z	Total
	1.342	-0.627	1.920	2.425
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.993	-2.267	-1.279
y	-2.267	-41.371	-1.607
z	-1.279	-1.607	-39.906

Traceless
	x	y	z
x	-6.355	-2.267	-1.279
y	-2.267	2.079	-1.607
z	-1.279	-1.607	4.276

Polar
3z²-r²	8.552
x²-y²	-5.622
xy	-2.267
xz	-1.279
yz	-1.607

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

	x	y	z
x	8.766	-0.589	0.194
y	-0.589	7.729	-0.280
z	0.194	-0.280	5.579

<r²> (average value of r²) Å²

<r²>	182.427
(<r²>)^1/2	13.507

	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: B1B95/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)