CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	C1	¹A

Conformer 1 (C1)

Jump to S1C2

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-1072.542390
Energy at 298.15K
HF Energy	-1072.301671
Nuclear repulsion energy	262.462509

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=FULLultrafine/6-31G*

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'	3215	3050	0.79	64.53	0.26	0.42
2	A'	3033	2878	45.41	90.16	0.30	0.46
3	A'	1819	1726	128.11	17.19	0.34	0.50
4	A'	1428	1355	3.50	6.65	0.63	0.77
5	A'	1250	1186	9.68	2.63	0.74	0.85
6	A'	1081	1025	26.16	4.14	0.63	0.77
7	A'	796	755	24.45	9.81	0.16	0.27
8	A'	440	417	4.63	7.53	0.15	0.26
9	A'	329	312	25.05	0.89	0.45	0.62
10	A'	259	246	2.36	4.79	0.67	0.80
11	A"	1289	1223	29.10	8.93	0.75	0.86
12	A"	1025	973	19.24	2.36	0.75	0.86
13	A"	739	701	125.63	8.40	0.75	0.86
14	A"	281	266	2.90	3.03	0.75	0.86
15	A"	79	75	7.98	2.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 8531.0 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 8093.4 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
0.10415	0.09451	0.05215

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.385	-0.018	0.000
C2	-0.172	1.401	0.000
H3	1.471	0.000	0.000
Cl4	-0.172	-0.845	1.481
Cl5	-0.172	-0.845	-1.481
O6	0.549	2.372	0.000
H7	-1.275	1.459	0.000

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5251	1.0866	1.7852	1.7852	2.3954	2.2222
C2	1.5251		2.1597	2.6906	2.6906	1.2089	1.1043
H3	1.0866	2.1597		2.3684	2.3684	2.5442	3.1097
Cl4	1.7852	2.6906	2.3684		2.9617	3.6138	2.9526
Cl5	1.7852	2.6906	2.3684	2.9617		3.6138	2.9526
O6	2.3954	1.2089	2.5442	3.6138	3.6138		2.0395
H7	2.2222	1.1043	3.1097	2.9526	2.9526	2.0395

picture of dichloroacetaldehyde state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	121.939	C1	C2	H7	114.422
C2	C1	H3	110.443	C2	C1	Cl4	108.484
C2	C1	Cl5	108.484	H3	C1	Cl4	108.667
H3	C1	Cl5	108.667	Cl4	C1	Cl5	112.099
O6	C2	H7	123.639

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.388
2	C	0.281
3	H	0.264
4	Cl	0.011
5	Cl	0.011
6	O	-0.343
7	H	0.164

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

	x	y	z	Total
	-0.267	-0.526	0.000	0.590
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.776	-2.831	0.006
y	-2.831	-48.277	0.023
z	0.006	0.023	-42.968

Traceless
	x	y	z
x	4.847	-2.831	0.006
y	-2.831	-6.405	0.023
z	0.006	0.023	1.558

Polar
3z²-r²	3.116
x²-y²	7.501
xy	-2.831
xz	0.006
yz	0.023

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

	x	y	z
x	4.931	0.727	0.000
y	0.727	6.720	0.001
z	0.000	0.001	7.008

<r²> (average value of r²) Å²

<r²>	193.509
(<r²>)^1/2	13.911

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-1072.540016
Energy at 298.15K
HF Energy	-1072.299166
Nuclear repulsion energy	265.179510

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=FULLultrafine/6-31G*

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	3159	2997	4.17	80.12	0.25	0.40
2	A	3015	2860	54.05	127.39	0.31	0.48
3	A	1831	1738	108.18	11.84	0.47	0.64
4	A	1425	1352	13.63	5.12	0.65	0.79
5	A	1299	1233	15.47	5.95	0.72	0.84
6	A	1267	1202	13.24	10.62	0.74	0.85
7	A	1045	991	12.66	2.55	0.49	0.66
8	A	950	902	9.90	6.80	0.63	0.77
9	A	820	778	83.12	7.01	0.70	0.82
10	A	655	621	36.81	9.69	0.10	0.18
11	A	615	584	34.53	7.19	0.48	0.65
12	A	350	332	1.44	3.67	0.24	0.39
13	A	279	264	3.48	5.55	0.65	0.79
14	A	224	212	2.66	1.45	0.71	0.83
15	A	84	80	10.29	2.17	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8509.0 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 8072.5 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=FULLultrafine/6-31G*

A	B	C
0.12463	0.08839	0.05469

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.101	-0.029	0.515
C2	-0.717	-1.283	0.183
H3	0.224	0.050	1.596
Cl4	1.746	-0.262	-0.165
Cl5	-0.675	1.451	-0.058
O6	-1.819	-1.271	-0.306
H7	-0.190	-2.217	0.454

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5336	1.0905	1.7958	1.7657	2.4289	2.2077
C2	1.5336		2.1581	2.6887	2.7448	1.2055	1.1054
H3	1.0905	2.1581		2.3487	2.3458	3.0872	2.5713
Cl4	1.7958	2.6887	2.3487		2.9674	3.7072	2.8195
Cl5	1.7657	2.7448	2.3458	2.9674		2.9624	3.7343
O6	2.4289	1.2055	3.0872	3.7072	2.9624		2.0310
H7	2.2077	1.1054	2.5713	2.8195	3.7343	2.0310

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.498	C1	C2	H7	112.548
C2	C1	H3	109.497	C2	C1	Cl4	107.456
C2	C1	Cl5	112.406	H3	C1	Cl4	106.344
H3	C1	Cl5	108.090	Cl4	C1	Cl5	112.849
O6	C2	H7	122.950

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.398
2	C	0.267
3	H	0.257
4	Cl	-0.002
5	Cl	0.034
6	O	-0.322
7	H	0.164

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

	x	y	z	Total
	1.123	-0.926	1.955	2.437
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.696	-1.887	-1.117
y	-1.887	-41.621	-1.429
z	-1.117	-1.429	-40.165

Traceless
	x	y	z
x	-6.803	-1.887	-1.117
y	-1.887	2.309	-1.429
z	-1.117	-1.429	4.494

Polar
3z²-r²	8.987
x²-y²	-6.075
xy	-1.887
xz	-1.117
yz	-1.429

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

	x	y	z
x	7.616	-0.742	0.176
y	-0.742	6.555	-0.316
z	0.176	-0.316	4.228

<r²> (average value of r²) Å²

<r²>	186.685
(<r²>)^1/2	13.663

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

	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: B2PLYP=FULLultrafine/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)