All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-1067.173033
Energy at 298.15K	-1067.175276
HF Energy	-1067.173033
Nuclear repulsion energy	254.870968

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 PBEPBE/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'	3147	3118	0.27
2	A'	2905	2879	47.86
3	A'	1678	1663	79.95
4	A'	1384	1371	2.84
5	A'	1158	1148	7.54
6	A'	992	983	30.51
7	A'	700	693	28.34
8	A'	404	400	4.41
9	A'	286	283	25.38
10	A'	226	223	1.42
11	A"	1159	1149	17.80
12	A"	998	989	21.92
13	A"	632	626	142.73
14	A"	274	272	3.29
15	A"	80	79	6.06

Unscaled Zero Point Vibrational Energy (zpe) 8011.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 7938.2 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 PBEPBE/3-21G

A	B	C
0.09665	0.09063	0.04922

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.355	0.264	0.000
C2	-0.953	1.053	0.000
H3	1.257	0.883	0.000
Cl4	0.355	-0.808	1.538
Cl5	0.355	-0.808	-1.538
O6	-0.986	2.287	0.000
H7	-1.840	0.382	0.000

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5269	1.0946	1.8744	1.8744	2.4272	2.1982
C2	1.5269		2.2164	2.7450	2.7450	1.2346	1.1123
H3	1.0946	2.2164		2.4573	2.4573	2.6467	3.1378
Cl4	1.8744	2.7450	2.4573		3.0761	3.7067	2.9325
Cl5	1.8744	2.7450	2.4573	3.0761		3.7067	2.9325
O6	2.4272	1.2346	2.6467	3.7067	3.7067		2.0870
H7	2.1982	1.1123	3.1378	2.9325	2.9325	2.0870

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O6	122.683		C1	C2	H7	111.839
C2	C1	H3	114.438		C2	C1	Cl4	107.176
C2	C1	Cl5	107.176		H3	C1	Cl4	108.865
H3	C1	Cl5	108.865		Cl4	C1	Cl5	110.282
O6	C2	H7	125.478

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.676
2	C	0.287
3	H	0.337
4	Cl	0.088
5	Cl	0.088
6	O	-0.344
7	H	0.219

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

	x	y	z	Total
	0.127	0.066	0.000	0.143
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -41.073 2.770 0.000 y 2.770 -48.213 0.000 z 0.000 0.000 -44.481

Traceless   x y z x 5.274 2.770 0.000 y 2.770 -5.436 0.000 z 0.000 0.000 0.162

Polar 3z2-r2 0.324 x2-y2 7.140 xy 2.770 xz 0.000 yz 0.000

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

	x	y	z
x	4.232	-0.873	0.000
y	-0.873	6.719	0.000
z	0.000	0.000	7.407

<r²> (average value of r²) Ų

<r2>	203.508
(<r2>)1/2	14.266

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-1067.171729
Energy at 298.15K
HF Energy	-1067.171729
Nuclear repulsion energy	258.271321

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 PBEPBE/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	3095	3067	0.93	90.19	0.21	0.35
2	A	2875	2849	51.32	148.14	0.33	0.50
3	A	1693	1678	69.86	17.55	0.39	0.56
4	A	1373	1360	7.82	7.30	0.72	0.84
5	A	1210	1199	12.98	10.72	0.66	0.79
6	A	1138	1128	11.92	14.27	0.70	0.83
7	A	996	987	13.36	4.32	0.71	0.83
8	A	887	879	9.51	6.65	0.47	0.64
9	A	741	734	69.63	5.52	0.68	0.81
10	A	587	581	49.59	12.05	0.16	0.27
11	A	575	570	51.88	13.62	0.28	0.43
12	A	320	317	3.83	4.14	0.25	0.40
13	A	243	240	3.46	9.43	0.57	0.73
14	A	212	210	1.29	2.81	0.73	0.84
15	A	98	97	7.99	2.52	0.69	0.82

Unscaled Zero Point Vibrational Energy (zpe) 8021.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 7948.2 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 PBEPBE/3-21G

A	B	C
0.11823	0.08392	0.05256

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	-0.022	0.585
C2	-0.577	-1.356	0.236
H3	0.247	0.121	1.663
Cl4	1.813	-0.098	-0.186
Cl5	-0.884	1.404	-0.065
O6	-1.643	-1.482	-0.367
H7	0.044	-2.206	0.602

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5309	1.0985	1.8918	1.8425	2.4556	2.1853
C2	1.5309		2.2130	2.7333	2.7928	1.2308	1.1146
H3	1.0985	2.2130		2.4319	2.4303	3.2032	2.5659
Cl4	1.8918	2.7333	2.4319		3.0882	3.7265	2.8628
Cl5	1.8425	2.7928	2.4303	3.0882		2.9989	3.7863
O6	2.4556	1.2308	3.2032	3.7265	2.9989		2.0756
H7	2.1853	1.1146	2.5659	2.8628	3.7863	2.0756

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O6	125.188		C1	C2	H7	110.400
C2	C1	H3	113.612		C2	C1	Cl4	105.508
C2	C1	Cl5	111.436		H3	C1	Cl4	105.759
H3	C1	Cl5	108.809		Cl4	C1	Cl5	111.574
O6	C2	H7	124.412

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.696
2	C	0.278
3	H	0.336
4	Cl	0.068
5	Cl	0.122
6	O	-0.326
7	H	0.218

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

	x	y	z	Total
	0.807	-1.038	2.275	2.628
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -47.768 -1.747 -0.815 y -1.747 -42.704 -1.533 z -0.815 -1.533 -40.447

Traceless   x y z x -6.192 -1.747 -0.815 y -1.747 1.403 -1.533 z -0.815 -1.533 4.789

Polar 3z2-r2 9.578 x2-y2 -5.064 xy -1.747 xz -0.815 yz -1.533

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

	x	y	z
x	7.963	-0.870	0.173
y	-0.870	6.244	-0.465
z	0.173	-0.465	3.677

<r²> (average value of r²) Ų

<r2>	194.458
(<r2>)1/2	13.945