CCCBDB calculation results Page

using model chemistry: B1B95/3-21G

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 B1B95/3-21G

Rotational Constants (cm^-1) from geometry optimized at B1B95/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-1068.007075
Energy at 298.15K
HF Energy	-1068.007075
Nuclear repulsion energy	265.723091

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 B1B95/3-21G

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	3155	3018	3.34	80.44	0.24	0.39
2	A	3013	2883	43.92	119.58	0.32	0.49
3	A	1786	1709	79.88	10.34	0.45	0.62
4	A	1421	1359	9.12	5.99	0.71	0.83
5	A	1281	1226	13.41	6.96	0.75	0.86
6	A	1245	1191	8.95	12.64	0.73	0.84
7	A	1040	995	13.36	4.60	0.56	0.72
8	A	938	897	15.29	3.94	0.67	0.80
9	A	797	763	71.06	6.18	0.71	0.83
10	A	648	620	38.03	10.30	0.12	0.22
11	A	613	586	37.15	9.02	0.39	0.56
12	A	350	335	2.36	3.45	0.24	0.39
13	A	274	262	3.41	6.28	0.62	0.77
14	A	217	207	3.18	1.51	0.69	0.82
15	A	106	102	9.44	2.06	0.72	0.83

Unscaled Zero Point Vibrational Energy (zpe) 8440.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 8075.4 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 B1B95/3-21G

A	B	C
0.12665	0.08829	0.05528

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.108	-0.021	0.537
C2	-0.678	-1.289	0.199
H3	0.240	0.067	1.615
Cl4	1.750	-0.222	-0.173
Cl5	-0.719	1.418	-0.059
O6	-1.777	-1.295	-0.321
H7	-0.125	-2.195	0.485

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5300	1.0896	1.7994	1.7636	2.4317	2.1871
C2	1.5300		2.1650	2.6779	2.7197	1.2153	1.0996
H3	1.0896	2.1650		2.3575	2.3552	3.1098	2.5545
Cl4	1.7994	2.6779	2.3575		2.9658	3.6891	2.7999
Cl5	1.7636	2.7197	2.3552	2.9658		2.9241	3.7018
O6	2.4317	1.2153	3.1098	3.6891	2.9241		2.0465
H7	2.1871	1.0996	2.5545	2.7999	3.7018	2.0465

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.292	C1	C2	H7	111.502
C2	C1	H3	110.341	C2	C1	Cl4	106.813
C2	C1	Cl5	111.135	H3	C1	Cl4	106.792
H3	C1	Cl5	108.971	Cl4	C1	Cl5	112.690
O6	C2	H7	124.206

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.581
2	C	0.283
3	H	0.332
4	Cl	0.037
5	Cl	0.071
6	O	-0.368
7	H	0.227

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

	x	y	z	Total
	1.089	-0.984	2.041	2.514
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.575	-1.907	-1.092
y	-1.907	-41.582	-1.505
z	-1.092	-1.505	-40.144

Traceless
	x	y	z
x	-6.712	-1.907	-1.092
y	-1.907	2.277	-1.505
z	-1.092	-1.505	4.435

Polar
3z²-r²	8.869
x²-y²	-5.993
xy	-1.907
xz	-1.092
yz	-1.505

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

	x	y	z
x	7.329	-0.798	0.182
y	-0.798	6.114	-0.335
z	0.182	-0.335	3.924

<r²> (average value of r²) Å²

<r²>	185.346
(<r²>)^1/2	13.614

	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: B1B95/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)