All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

Energy calculated at G3B3

	hartrees
Energy at 0K	-1072.638392
Energy at 298.15K	-1072.631839
HF Energy	-1073.006530
Nuclear repulsion energy	261.378759

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/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'	3187	3061	0.74
2	A'	2993	2874	48.17
3	A'	1845	1772	153.64
4	A'	1417	1361	4.13
5	A'	1231	1182	10.13
6	A'	1057	1015	27.90
7	A'	775	745	25.99
8	A'	433	416	4.85
9	A'	324	311	25.32
10	A'	253	243	2.39
11	A"	1265	1214	28.31
12	A"	1017	976	16.93
13	A"	702	674	140.02
14	A"	275	264	3.40
15	A"	82	79	7.68

Unscaled Zero Point Vibrational Energy (zpe) 8427.3 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 8092.7 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/6-31G*

A	B	C
0.10277	0.09409	0.05169

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.386	-0.015	0.000
C2	-0.172	1.409	0.000
H3	1.475	-0.003	0.000
Cl4	-0.172	-0.848	1.491
Cl5	-0.172	-0.848	-1.491
O6	0.547	2.374	0.000
H7	-1.278	1.466	0.000

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5298	1.0882	1.7968	1.7968	2.3950	2.2283
C2	1.5298		2.1689	2.7045	2.7045	1.2042	1.1072
H3	1.0882	2.1689		2.3769	2.3769	2.5513	3.1199
Cl4	1.7968	2.7045	2.3769		2.9823	3.6224	2.9664
Cl5	1.7968	2.7045	2.3769	2.9823		3.6224	2.9664
O6	2.3950	1.2042	2.5513	3.6224	3.6224		2.0387
H7	2.2283	1.1072	3.1199	2.9664	2.9664	2.0387

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O6	122.106		C1	C2	H7	114.113
C2	C1	H3	109.818		C2	C1	Cl4	108.733
C2	C1	Cl5	108.733		H3	C1	Cl4	108.486
H3	C1	Cl5	108.486		Cl4	C1	Cl5	112.564
O6	C2	H7	123.782

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.377
2	C	0.292
3	H	0.258
4	Cl	0.009
5	Cl	0.009
6	O	-0.345
7	H	0.155

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

	x	y	z	Total
	-0.246	-0.529	0.000	0.583
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Ų

<r2>	194.811
(<r2>)1/2	13.957

Energy calculated at G3B3

	hartrees
Energy at 0K	-1072.635636
Energy at 298.15K	-1072.629134
HF Energy	-1073.003854
Nuclear repulsion energy	264.084447

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/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	3127	3003	4.04	83.28	0.24	0.39
2	A	2970	2852	57.03	132.98	0.32	0.49
3	A	1859	1785	130.31	14.78	0.45	0.62
4	A	1413	1357	15.02	5.09	0.69	0.82
5	A	1279	1228	14.75	6.08	0.74	0.85
6	A	1240	1191	13.48	11.16	0.73	0.84
7	A	1028	987	11.58	2.90	0.56	0.72
8	A	932	895	11.51	6.19	0.60	0.75
9	A	791	760	83.38	6.43	0.68	0.81
10	A	638	612	39.77	10.08	0.10	0.18
11	A	603	580	44.30	8.02	0.47	0.64
12	A	342	328	1.97	3.86	0.22	0.37
13	A	272	261	3.55	6.00	0.64	0.78
14	A	219	211	2.31	1.63	0.72	0.83
15	A	85	81	9.95	2.12	0.72	0.83

Unscaled Zero Point Vibrational Energy (zpe) 8398.2 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 8064.7 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/6-31G*

A	B	C
0.12275	0.08794	0.05423

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.096	-0.026	0.518
C2	-0.707	-1.296	0.191
H3	0.224	0.060	1.599
Cl4	1.755	-0.247	-0.167
Cl5	-0.698	1.454	-0.058
O6	-1.796	-1.304	-0.315
H7	-0.171	-2.220	0.488

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5374	1.0923	1.8092	1.7750	2.4302	2.2106
C2	1.5374		2.1653	2.7002	2.7608	1.2008	1.1088
H3	1.0923	2.1653		2.3575	2.3537	3.0996	2.5672
Cl4	1.8092	2.7002	2.3575		2.9870	3.7082	2.8344
Cl5	1.7750	2.7608	2.3537	2.9870		2.9798	3.7513
O6	2.4302	1.2008	3.0996	3.7082	2.9798		2.0303
H7	2.2106	1.1088	2.5672	2.8344	3.7513	2.0303

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O6	124.681		C1	C2	H7	112.301
C2	C1	H3	109.705		C2	C1	Cl4	107.286
C2	C1	Cl5	112.724		H3	C1	Cl4	106.031
H3	C1	Cl5	107.971		Cl4	C1	Cl5	112.898
O6	C2	H7	123.015

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.388
2	C	0.278
3	H	0.253
4	Cl	-0.004
5	Cl	0.032
6	O	-0.324
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
	1.104	-0.873	1.994	2.441
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Ų

<r2>	187.946
(<r2>)1/2	13.709