All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-182.471471
Energy at 298.15K	-182.473831
HF Energy	-182.471471
Nuclear repulsion energy	126.105684

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/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'	3233	3107	0.61
2	A'	3061	2943	38.85
3	A'	1699	1633	124.14
4	A'	1413	1358	5.05
5	A'	1228	1180	9.60
6	A'	1072	1031	19.09
7	A'	739	710	28.23
8	A'	413	397	6.62
9	A'	311	299	30.59
10	A'	238	229	1.92
11	A"	1241	1193	13.86
12	A"	1021	982	30.31
13	A"	650	625	120.71
14	A"	276	265	5.43
15	A"	89	86	12.15

Unscaled Zero Point Vibrational Energy (zpe) 8341.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 8018.1 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/LANL2DZ

A	B	C
0.09718	0.09086	0.04937

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.335	0.237	0.000
C2	-0.935	1.079	0.000
H3	1.246	0.830	0.000
Cl4	0.335	-0.816	1.535
Cl5	0.335	-0.816	-1.535
O6	-0.896	2.316	0.000
H7	-1.875	0.502	0.000

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5238	1.0869	1.8612	1.8612	2.4161	2.2259
C2	1.5238		2.1947	2.7496	2.7496	1.2374	1.1031
H3	1.0869	2.1947		2.4281	2.4281	2.6065	3.1379
Cl4	1.8612	2.7496	2.4281		3.0690	3.6989	2.9964
Cl5	1.8612	2.7496	2.4281	3.0690		3.6989	2.9964
O6	2.4161	1.2374	2.6065	3.6989	3.6989		2.0611
H7	2.2259	1.1031	3.1379	2.9964	2.9964	2.0611

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O6	121.753		C1	C2	H7	114.915
C2	C1	H3	113.357		C2	C1	Cl4	108.229
C2	C1	Cl5	108.229		H3	C1	Cl4	107.994
H3	C1	Cl5	107.994		Cl4	C1	Cl5	111.069
O6	C2	H7	123.333

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.489
2	C	0.087
3	H	0.333
4	Cl	0.014
5	Cl	0.014
6	O	-0.178
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
	0.029	-0.760	0.000	0.761
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -38.814 3.237 0.000 y 3.237 -49.374 0.000 z 0.000 0.000 -42.530

Traceless   x y z x 7.138 3.237 0.000 y 3.237 -8.702 0.000 z 0.000 0.000 1.564

Polar 3z2-r2 3.128 x2-y2 10.560 xy 3.237 xz 0.000 yz 0.000

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

	x	y	z
x	3.597	-0.683	0.000
y	-0.683	6.503	0.000
z	0.000	0.000	6.933

<r²> (average value of r²) Ų

<r2>	139.664
(<r2>)1/2	11.818

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-182.467538
Energy at 298.15K
HF Energy	-182.467538
Nuclear repulsion energy	126.945348

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/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	3178	3055	4.22	97.69	0.15	0.26
2	A	3024	2907	45.08	131.89	0.29	0.45
3	A	1714	1648	117.99	21.05	0.28	0.44
4	A	1415	1360	10.77	6.51	0.68	0.81
5	A	1263	1214	9.06	7.14	0.68	0.81
6	A	1216	1168	7.22	11.03	0.65	0.79
7	A	1030	990	15.31	0.87	0.71	0.83
8	A	939	903	4.17	5.86	0.50	0.67
9	A	766	736	67.23	7.71	0.69	0.82
10	A	597	574	35.87	16.44	0.11	0.20
11	A	578	556	55.61	13.71	0.53	0.69
12	A	331	318	3.52	6.06	0.25	0.40
13	A	255	245	4.45	8.49	0.63	0.77
14	A	210	202	2.17	3.16	0.73	0.84
15	A	89	85	15.51	2.24	0.69	0.82

Unscaled Zero Point Vibrational Energy (zpe) 8302.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 7980.1 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/LANL2DZ

A	B	C
0.11667	0.08410	0.05184

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	-0.036	0.543
C2	-0.656	-1.338	0.208
H3	0.222	0.074	1.619
Cl4	1.808	-0.189	-0.172
Cl5	-0.783	1.465	-0.061
O6	-1.759	-1.412	-0.336
H7	-0.085	-2.233	0.520

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5315	1.0906	1.8788	1.8328	2.4576	2.2028
C2	1.5315		2.1801	2.7445	2.8194	1.2329	1.1059
H3	1.0906	2.1801		2.4065	2.4017	3.1547	2.5729
Cl4	1.8788	2.7445	2.4065		3.0761	3.7743	2.8697
Cl5	1.8328	2.8194	2.4017	3.0761		3.0506	3.8079
O6	2.4576	1.2329	3.1547	3.7743	3.0506		2.0522
H7	2.2028	1.1059	2.5729	2.8697	3.8079	2.0522

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O6	125.148		C1	C2	H7	112.272
C2	C1	H3	111.382		C2	C1	Cl4	106.732
C2	C1	Cl5	113.564		H3	C1	Cl4	105.165
H3	C1	Cl5	107.767		Cl4	C1	Cl5	111.945
O6	C2	H7	122.577

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.485
2	C	0.082
3	H	0.318
4	Cl	0.002
5	Cl	0.038
6	O	-0.159
7	H	0.204

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

	x	y	z	Total
	1.448	-0.955	2.445	2.998
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -47.986 -2.817 -1.367 y -2.817 -40.824 -1.919 z -1.367 -1.919 -38.745

Traceless   x y z x -8.201 -2.817 -1.367 y -2.817 2.541 -1.919 z -1.367 -1.919 5.660

Polar 3z2-r2 11.319 x2-y2 -7.161 xy -2.817 xz -1.367 yz -1.919

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

	x	y	z
x	7.597	-0.854	0.155
y	-0.854	5.714	-0.385
z	0.155	-0.385	3.410

<r²> (average value of r²) Ų

<r2>	134.187
(<r2>)1/2	11.584