CCCBDB calculation results Page

using model chemistry: B3LYP/STO-3G

States and conformations

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

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C1)

Jump to S1C2

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-1060.975297
Energy at 298.15K	-1060.977387
HF Energy	-1060.975297
Nuclear repulsion energy	253.494136

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3009	2.20
2	A'	3239	2890	14.63
3	A'	1815	1620	23.11
4	A'	1440	1285	8.89
5	A'	1262	1126	12.85
6	A'	1029	918	11.18
7	A'	810	723	25.49
8	A'	429	383	1.84
9	A'	300	268	19.47
10	A'	239	214	5.25
11	A"	1280	1142	21.14
12	A"	967	863	47.41
13	A"	812	725	55.81
14	A"	245	218	2.34
15	A"	63	57	4.11

Unscaled Zero Point Vibrational Energy (zpe) 8651.1 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 7720.3 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 B3LYP/STO-3G

A	B	C
0.09765	0.08744	0.04851

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.392	-0.011	0.000
C2	-0.178	1.465	0.000
H3	1.504	-0.028	0.000
Cl4	-0.178	-0.880	1.530
Cl5	-0.178	-0.880	-1.530
O6	0.569	2.465	0.000
H7	-1.300	1.496	0.000

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5820	1.1114	1.8493	1.8493	2.4820	2.2666
C2	1.5820		2.2482	2.7993	2.7993	1.2482	1.1230
H3	1.1114	2.2482		2.4276	2.4276	2.6617	3.1914
Cl4	1.8493	2.7993	2.4276		3.0597	3.7527	3.0408
Cl5	1.8493	2.7993	2.4276	3.0597		3.7527	3.0408
O6	2.4820	1.2482	2.6617	3.7527	3.7527		2.1055
H7	2.2666	1.1230	3.1914	3.0408	3.0408	2.1055

picture of dichloroacetaldehyde state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	122.111	C1	C2	H7	112.745
C2	C1	H3	111.980	C2	C1	Cl4	109.088
C2	C1	Cl5	109.088	H3	C1	Cl4	107.530
H3	C1	Cl5	107.530	Cl4	C1	Cl5	111.640
O6	C2	H7	125.144

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.012
2	C	0.113
3	H	0.141
4	Cl	-0.104
5	Cl	-0.104
6	O	-0.129
7	H	0.096

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

	x	y	z	Total
	0.304	0.908	0.000	0.958
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.569	-2.216	0.000
y	-2.216	-43.107	0.000
z	0.000	0.000	-41.916

Traceless
	x	y	z
x	4.942	-2.216	0.000
y	-2.216	-3.365	0.000
z	0.000	0.000	-1.578

Polar
3z²-r²	-3.156
x²-y²	5.538
xy	-2.216
xz	0.000
yz	0.000

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

	x	y	z
x	2.191	0.745	0.000
y	0.745	3.718	0.000
z	0.000	0.000	4.209

<r²> (average value of r²) Å²

<r²>	203.845
(<r²>)^1/2	14.277

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-1060.973575
Energy at 298.15K
HF Energy	-1060.973575
Nuclear repulsion energy	256.839954

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 B3LYP/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	3342	2982	1.79	46.17	0.29	0.45
2	A	3213	2868	13.86	64.85	0.36	0.53
3	A	1830	1633	26.79	7.18	0.18	0.31
4	A	1430	1276	29.97	8.12	0.73	0.85
5	A	1289	1151	4.25	6.10	0.62	0.76
6	A	1265	1129	12.80	11.14	0.66	0.80
7	A	1003	895	19.50	1.44	0.72	0.84
8	A	916	818	8.49	5.79	0.58	0.73
9	A	880	785	61.55	7.95	0.67	0.80
10	A	667	595	19.19	11.94	0.05	0.10
11	A	614	548	28.15	5.40	0.75	0.86
12	A	318	284	1.28	3.28	0.27	0.43
13	A	249	222	5.79	4.38	0.74	0.85
14	A	184	165	0.76	1.36	0.69	0.82
15	A	73	65	5.70	1.43	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 8637.0 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 7707.7 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 B3LYP/STO-3G An error occurred on the server when processing the URL. Please contact the system administrator.

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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B3LYP/STO-3G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)