All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-181.080096
Energy at 298.15K	-181.082743
HF Energy	-181.080096
Nuclear repulsion energy	127.950042

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 HF/LANL2DZ

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'	3446	3101	0.41
2	A'	3318	2986	25.33
3	A'	1903	1713	172.72
4	A'	1529	1376	13.03
5	A'	1367	1230	19.03
6	A'	1182	1064	15.62
7	A'	815	733	42.86
8	A'	450	405	9.64
9	A'	348	313	39.90
10	A'	266	239	2.21
11	A"	1370	1233	30.85
12	A"	1133	1020	29.01
13	A"	739	665	130.17
14	A"	307	277	4.05
15	A"	96	87	18.35

Unscaled Zero Point Vibrational Energy (zpe) 9135.3 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 8220.8 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 HF/LANL2DZ

A	B	C
0.10065	0.09275	0.05074

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.397	0.014	0.000
C2	-0.174	1.414	0.000
H3	1.466	0.010	0.000
Cl4	-0.174	-0.858	1.508
Cl5	-0.174	-0.858	-1.508
O6	0.544	2.389	0.000
H7	-1.253	1.482	0.000

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5123	1.0690	1.8328	1.8328	2.3801	2.2095
C2	1.5123		2.1590	2.7266	2.7266	1.2113	1.0818
H3	1.0690	2.1590		2.3909	2.3909	2.5517	3.0927
Cl4	1.8328	2.7266	2.3909		3.0156	3.6514	2.9858
Cl5	1.8328	2.7266	2.3909	3.0156		3.6514	2.9858
O6	2.3801	1.2113	2.5517	3.6514	3.6514		2.0137
H7	2.2095	1.0818	3.0927	2.9858	2.9858	2.0137

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O6	121.439		C1	C2	H7	115.813
C2	C1	H3	112.394		C2	C1	Cl4	108.817
C2	C1	Cl5	108.817		H3	C1	Cl4	108.057
H3	C1	Cl5	108.057		Cl4	C1	Cl5	110.707
O6	C2	H7	122.748

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.442
2	C	0.238
3	H	0.325
4	Cl	-0.019
5	Cl	-0.019
6	O	-0.294
7	H	0.210

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

	x	y	z	Total
	-0.485	-0.483	0.000	0.684
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -39.517 -4.492 0.000 y -4.492 -50.902 0.000 z 0.000 0.000 -44.188

Traceless   x y z x 8.028 -4.492 0.000 y -4.492 -9.049 0.000 z 0.000 0.000 1.021

Polar 3z2-r2 2.042 x2-y2 11.384 xy -4.492 xz 0.000 yz 0.000

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

	x	y	z
x	3.673	1.218	0.000
y	1.218	5.507	0.000
z	0.000	0.000	6.511

<r²> (average value of r²) Ų

<r2>	137.656
(<r2>)1/2	11.733

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-181.076072
Energy at 298.15K
HF Energy	-181.076072
Nuclear repulsion energy	128.785700

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 HF/LANL2DZ

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	3397	3057	5.13	97.65	0.17	0.29
2	A	3288	2959	29.10	109.52	0.30	0.46
3	A	1911	1719	158.08	28.47	0.30	0.46
4	A	1534	1380	23.50	4.95	0.70	0.82
5	A	1410	1269	6.24	6.87	0.62	0.77
6	A	1356	1220	16.60	12.25	0.68	0.81
7	A	1146	1032	9.85	1.51	0.69	0.82
8	A	1042	938	3.06	8.50	0.56	0.72
9	A	856	770	91.94	15.93	0.74	0.85
10	A	651	585	47.89	24.65	0.13	0.23
11	A	634	570	52.81	16.27	0.55	0.71
12	A	371	333	1.97	7.40	0.26	0.42
13	A	283	255	6.01	7.77	0.65	0.79
14	A	233	210	3.78	2.84	0.73	0.84
15	A	93	83	24.05	2.57	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 9101.6 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 8190.6 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 HF/LANL2DZ

A	B	C
0.12065	0.08615	0.05305

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	-0.054	0.524
C2	-0.701	-1.310	0.173
H3	0.200	0.030	1.586
Cl4	1.780	-0.240	-0.161
Cl5	-0.709	1.471	-0.059
O6	-1.811	-1.318	-0.304
H7	-0.171	-2.225	0.410

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5180	1.0723	1.8455	1.8117	2.4179	2.1876
C2	1.5180		2.1460	2.7224	2.7901	1.2079	1.0838
H3	1.0723	2.1460		2.3713	2.3677	3.0716	2.5706
Cl4	1.8455	2.7224	2.3713		3.0212	3.7519	2.8411
Cl5	1.8117	2.7901	2.3677	3.0212		3.0090	3.7637
O6	2.4179	1.2079	3.0716	3.7519	3.0090		2.0051
H7	2.1876	1.0838	2.5706	2.8411	3.7637	2.0051

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O6	124.608		C1	C2	H7	113.399
C2	C1	H3	110.708		C2	C1	Cl4	107.675
C2	C1	Cl5	113.556		H3	C1	Cl4	105.648
H3	C1	Cl5	107.584		Cl4	C1	Cl5	111.401
O6	C2	H7	121.983

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.434
2	C	0.219
3	H	0.308
4	Cl	-0.030
5	Cl	0.011
6	O	-0.275
7	H	0.201

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

	x	y	z	Total
	1.596	-1.399	2.668	3.410
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -50.745 -2.542 -1.456 y -2.542 -41.262 -1.805 z -1.456 -1.805 -39.115

Traceless   x y z x -10.556 -2.542 -1.456 y -2.542 3.667 -1.805 z -1.456 -1.805 6.889

Polar 3z2-r2 13.778 x2-y2 -9.483 xy -2.542 xz -1.456 yz -1.805

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

	x	y	z
x	7.160	-1.046	0.095
y	-1.046	5.222	-0.398
z	0.095	-0.398	3.163

<r²> (average value of r²) Ų

<r2>	132.443
(<r2>)1/2	11.508