All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-1072.934601
Energy at 298.15K	-1072.937099
HF Energy	-1072.934601
Nuclear repulsion energy	263.214489

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 B3PW91/6-311G*

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'	3176	3058	1.75
2	A'	2970	2860	53.20
3	A'	1851	1782	182.05
4	A'	1412	1359	4.63
5	A'	1230	1184	11.17
6	A'	1062	1023	31.75
7	A'	789	759	24.06
8	A'	439	423	5.27
9	A'	323	311	23.79
10	A'	258	248	2.46
11	A"	1273	1226	22.69
12	A"	1021	983	21.51
13	A"	722	695	144.61
14	A"	278	267	4.03
15	A"	90	86	7.64

Unscaled Zero Point Vibrational Energy (zpe) 8446.9 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 8131.8 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 B3PW91/6-311G*

A	B	C
0.10445	0.09524	0.05243

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.386	-0.019	0.000
C2	-0.171	1.400	0.000
H3	1.472	-0.006	0.000
Cl4	-0.171	-0.842	1.479
Cl5	-0.171	-0.842	-1.479
O6	0.539	2.362	0.000
H7	-1.276	1.457	0.000

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5239	1.0866	1.7814	1.7814	2.3859	2.2228
C2	1.5239		2.1618	2.6855	2.6855	1.1955	1.1074
H3	1.0866	2.1618		2.3632	2.3632	2.5447	3.1134
Cl4	1.7814	2.6855	2.3632		2.9576	3.5992	2.9486
Cl5	1.7814	2.6855	2.3632	2.9576		3.5992	2.9486
O6	2.3859	1.1955	2.5447	3.5992	3.5992		2.0285
H7	2.2228	1.1074	3.1134	2.9486	2.9486	2.0285

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O6	122.185		C1	C2	H7	114.364
C2	C1	H3	110.695		C2	C1	Cl4	108.426
C2	C1	Cl5	108.426		H3	C1	Cl4	108.537
H3	C1	Cl5	108.537		Cl4	C1	Cl5	112.231
O6	C2	H7	123.452

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.510
2	C	0.179
3	H	0.336
4	Cl	0.017
5	Cl	0.017
6	O	-0.249
7	H	0.211

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

	x	y	z	Total
	-0.313	-0.551	0.000	0.634
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -41.090 -2.830 0.000 y -2.830 -48.654 0.000 z 0.000 0.000 -43.205

Traceless   x y z x 4.840 -2.830 0.000 y -2.830 -6.507 0.000 z 0.000 0.000 1.667

Polar 3z2-r2 3.333 x2-y2 7.564 xy -2.830 xz 0.000 yz 0.000

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

	x	y	z
x	5.065	0.714	0.000
y	0.714	7.096	0.000
z	0.000	0.000	7.622

<r²> (average value of r²) Ų

<r2>	192.816
(<r2>)1/2	13.886

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-1072.931547
Energy at 298.15K
HF Energy	-1072.931547
Nuclear repulsion energy	265.858321

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 B3PW91/6-311G*

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	3117	3001	6.18
2	A	2949	2839	65.70
3	A	1866	1796	157.20
4	A	1406	1354	16.40
5	A	1280	1232	17.99
6	A	1243	1196	9.82
7	A	1031	992	15.61
8	A	936	901	11.43
9	A	806	776	88.93
10	A	645	621	41.62
11	A	616	593	41.36
12	A	343	330	2.17
13	A	278	267	3.02
14	A	219	211	2.46
15	A	90	86	10.37

Unscaled Zero Point Vibrational Energy (zpe) 8411.2 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 8097.4 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 B3PW91/6-311G*

A	B	C
0.12350	0.08960	0.05506

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.096	-0.020	0.516
C2	-0.709	-1.284	0.201
H3	0.228	0.068	1.596
Cl4	1.737	-0.253	-0.168
Cl5	-0.685	1.450	-0.058
O6	-1.780	-1.298	-0.322
H7	-0.186	-2.208	0.521

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5317	1.0910	1.7935	1.7606	2.4201	2.2061
C2	1.5317		2.1568	2.6801	2.7463	1.1919	1.1088
H3	1.0910	2.1568		2.3434	2.3407	3.0947	2.5501
Cl4	1.7935	2.6801	2.3434		2.9632	3.6723	2.8275
Cl5	1.7606	2.7463	2.3407	2.9632		2.9700	3.7368
O6	2.4201	1.1919	3.0947	3.6723	2.9700		2.0198
H7	2.2061	1.1088	2.5501	2.8275	3.7368	2.0198

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O6	124.916		C1	C2	H7	112.340
C2	C1	H3	109.490		C2	C1	Cl4	107.153
C2	C1	Cl5	112.875		H3	C1	Cl4	106.087
H3	C1	Cl5	108.029		Cl4	C1	Cl5	112.965
O6	C2	H7	122.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.505
2	C	0.159
3	H	0.328
4	Cl	0.005
5	Cl	0.034
6	O	-0.230
7	H	0.209

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

	x	y	z	Total
	1.128	-0.857	2.009	2.458
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -47.855 -2.065 -1.216 y -2.065 -41.970 -1.578 z -1.216 -1.578 -40.595

Traceless   x y z x -6.573 -2.065 -1.216 y -2.065 2.255 -1.578 z -1.216 -1.578 4.318

Polar 3z2-r2 8.636 x2-y2 -5.885 xy -2.065 xz -1.216 yz -1.578

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

	x	y	z
x	8.062	-0.847	0.138
y	-0.847	6.946	-0.401
z	0.138	-0.401	4.372

<r²> (average value of r²) Ų

<r2>	186.054
(<r2>)1/2	13.640