All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-1072.944739
Energy at 298.15K	-1072.947082
HF Energy	-1072.944739
Nuclear repulsion energy

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 B97D3/6-31G*

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'	3123	3061	1.17
2	A'	2907	2850	64.37
3	A'	1786	1751	150.79
4	A'	1385	1358	3.24
5	A'	1200	1177	10.22
6	A'	1023	1003	29.58
7	A'	742	728	25.94
8	A'	420	412	4.57
9	A'	317	310	25.60
10	A'	247	242	2.20
11	A"	1236	1212	24.96
12	A"	982	963	16.25
13	A"	649	636	158.50
14	A"	270	264	4.08
15	A"	82	81	6.59

Unscaled Zero Point Vibrational Energy (zpe) 8184.7 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 8024.3 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 B97D3/6-31G*

A	B	C
0.10167	0.09376	0.05135

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.391	-0.020	0.000
C2	-0.173	1.409	0.000
H3	1.484	-0.014	0.000
Cl4	-0.173	-0.848	1.499
Cl5	-0.173	-0.848	-1.499
O6	0.549	2.381	0.000
H7	-1.286	1.457	0.000

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5358	1.0931	1.8030	1.8030	2.4060	2.2343
C2	1.5358		2.1841	2.7090	2.7090	1.2110	1.1136
H3	1.0931	2.1841		2.3850	2.3850	2.5712	3.1361
Cl4	1.8030	2.7090	2.3850		2.9981	3.6322	2.9659
Cl5	1.8030	2.7090	2.3850	2.9981		3.6322	2.9659
O6	2.4060	1.2110	2.5712	3.6322	3.6322		2.0540
H7	2.2343	1.1136	3.1361	2.9659	2.9659	2.0540

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O6	121.862		C1	C2	H7	114.034
C2	C1	H3	111.247		C2	C1	Cl4	108.191
C2	C1	Cl5	108.191		H3	C1	Cl4	108.376
H3	C1	Cl5	108.376		Cl4	C1	Cl5	112.493
O6	C2	H7	124.104

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.385
2	C	0.277
3	H	0.261
4	Cl	0.013
5	Cl	0.013
6	O	-0.332
7	H	0.154

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

	x	y	z	Total
	-0.199	-0.514	0.000	0.551
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.287 -2.717 0.000 y -2.717 -47.477 0.000 z 0.000 0.000 -42.467

Traceless   x y z x 4.685 -2.717 0.000 y -2.717 -6.100 0.000 z 0.000 0.000 1.415

Polar 3z2-r2 2.829 x2-y2 7.190 xy -2.717 xz 0.000 yz 0.000

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

	x	y	z
x	5.079	0.708	0.000
y	0.708	7.286	0.000
z	0.000	0.000	7.491

<r²> (average value of r²) Ų

<r2>	195.716
(<r2>)1/2	13.990

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-1072.941585
Energy at 298.15K
HF Energy	-1072.941585
Nuclear repulsion energy	263.126171

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 B97D3/6-31G*

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	3064	3004	4.64	91.47	0.22	0.37
2	A	2880	2824	76.90	152.25	0.33	0.50
3	A	1804	1769	130.95	17.91	0.42	0.59
4	A	1382	1355	13.23	5.91	0.70	0.82
5	A	1250	1225	17.32	7.34	0.75	0.85
6	A	1208	1184	10.23	11.26	0.73	0.84
7	A	993	974	11.69	3.13	0.59	0.74
8	A	899	881	13.00	5.47	0.56	0.72
9	A	746	731	77.09	4.79	0.67	0.80
10	A	614	602	43.69	9.99	0.10	0.18
11	A	583	571	60.74	9.66	0.42	0.59
12	A	330	324	3.27	4.04	0.20	0.33
13	A	269	263	3.35	7.01	0.61	0.76
14	A	216	212	1.74	1.95	0.72	0.83
15	A	81	80	8.77	2.19	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 8159.1 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 7999.2 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 B97D3/6-31G*

A	B	C
0.12061	0.08793	0.05403

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.093	-0.011	0.528
C2	-0.690	-1.304	0.216
H3	0.235	0.090	1.611
Cl4	1.758	-0.230	-0.173
Cl5	-0.723	1.454	-0.059
O6	-1.763	-1.348	-0.336
H7	-0.145	-2.212	0.567

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5441	1.0972	1.8192	1.7762	2.4451	2.2148
C2	1.5441		2.1787	2.7010	2.7719	1.2069	1.1155
H3	1.0972	2.1787		2.3668	2.3598	3.1384	2.5561
Cl4	1.8192	2.7010	2.3668		3.0004	3.6972	2.8454
Cl5	1.7762	2.7719	2.3598	3.0004		3.0013	3.7636
O6	2.4451	1.2069	3.1384	3.6972	3.0013		2.0438
H7	2.2148	1.1155	2.5561	2.8454	3.7636	2.0438

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O6	125.000		C1	C2	H7	111.751
C2	C1	H3	109.988		C2	C1	Cl4	106.567
C2	C1	Cl5	113.008		H3	C1	Cl4	105.823
H3	C1	Cl5	108.084		Cl4	C1	Cl5	113.124
O6	C2	H7	123.249

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.396
2	C	0.264
3	H	0.255
4	Cl	-0.003
5	Cl	0.038
6	O	-0.310
7	H	0.153

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

	x	y	z	Total
	1.014	-0.770	2.023	2.390
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -46.683 -1.922 -1.117 y -1.922 -41.351 -1.526 z -1.117 -1.526 -39.706

Traceless   x y z x -6.155 -1.922 -1.117 y -1.922 1.843 -1.526 z -1.117 -1.526 4.311

Polar 3z2-r2 8.622 x2-y2 -5.332 xy -1.922 xz -1.117 yz -1.526

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

	x	y	z
x	8.059	-0.684	0.214
y	-0.684	6.981	-0.364
z	0.214	-0.364	4.411

<r²> (average value of r²) Ų

<r2>	188.654
(<r2>)1/2	13.735