All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-1067.304575
Energy at 298.15K	-1067.306976
HF Energy	-1067.304575
Nuclear repulsion energy	257.711738

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 HSEh1PBE/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'	3243	3124	1.40
2	A'	3032	2921	36.47
3	A'	1769	1704	91.55
4	A'	1437	1384	2.72
5	A'	1215	1170	6.60
6	A'	1044	1005	30.92
7	A'	742	715	27.93
8	A'	424	409	5.05
9	A'	303	292	26.02
10	A'	240	231	1.62
11	A"	1212	1167	20.55
12	A"	1050	1011	22.97
13	A"	681	656	125.81
14	A"	290	279	2.83
15	A"	82	79	7.91

Unscaled Zero Point Vibrational Energy (zpe) 8381.0 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 8073.4 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 HSEh1PBE/3-21G

A	B	C
0.09942	0.09208	0.05030

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	0.257	0.000
C2	-0.939	1.053	0.000
H3	1.242	0.873	0.000
Cl4	0.348	-0.804	1.516
Cl5	0.348	-0.804	-1.516
O6	-0.962	2.274	0.000
H7	-1.830	0.406	0.000

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5133	1.0854	1.8509	1.8509	2.4045	2.1828
C2	1.5133		2.1884	2.7211	2.7211	1.2208	1.1004
H3	1.0854	2.1884		2.4313	2.4313	2.6112	3.1066
Cl4	1.8509	2.7211	2.4313		3.0327	3.6725	2.9165
Cl5	1.8509	2.7211	2.4313	3.0327		3.6725	2.9165
O6	2.4045	1.2208	2.6112	3.6725	3.6725		2.0588
H7	2.1828	1.1004	3.1066	2.9165	2.9165	2.0588

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O6	122.797		C1	C2	H7	112.294
C2	C1	H3	113.708		C2	C1	Cl4	107.544
C2	C1	Cl5	107.544		H3	C1	Cl4	108.992
H3	C1	Cl5	108.992		Cl4	C1	Cl5	110.021
O6	C2	H7	124.909

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.727
2	C	0.318
3	H	0.357
4	Cl	0.098
5	Cl	0.098
6	O	-0.381
7	H	0.236

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

	x	y	z	Total
	0.101	-0.060	0.000	0.118
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.982 2.963 0.000 y 2.963 -48.960 0.000 z 0.000 0.000 -44.640

Traceless   x y z x 5.818 2.963 0.000 y 2.963 -6.148 0.000 z 0.000 0.000 0.331

Polar 3z2-r2 0.661 x2-y2 7.977 xy 2.963 xz 0.000 yz 0.000

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

	x	y	z
x	3.909	-0.656	0.000
y	-0.656	6.328	0.000
z	0.000	0.000	6.959

<r²> (average value of r²) Ų

<r2>	199.933
(<r2>)1/2	14.140

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-1067.303844
Energy at 298.15K
HF Energy	-1067.303844
Nuclear repulsion energy	261.053257

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 HSEh1PBE/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	3194	3077	2.98	80.89	0.23	0.38
2	A	3008	2898	38.18	129.43	0.32	0.48
3	A	1781	1715	74.79	14.22	0.43	0.60
4	A	1425	1373	9.93	6.03	0.70	0.82
5	A	1270	1223	12.91	8.98	0.67	0.80
6	A	1195	1151	12.70	14.05	0.71	0.83
7	A	1047	1009	14.16	3.73	0.70	0.82
8	A	941	907	7.88	6.49	0.56	0.72
9	A	790	761	73.76	7.85	0.71	0.83
10	A	616	594	52.95	11.21	0.23	0.38
11	A	606	583	32.42	13.44	0.24	0.39
12	A	340	327	2.73	3.93	0.27	0.43
13	A	256	247	4.06	8.29	0.61	0.76
14	A	223	215	2.05	2.32	0.73	0.84
15	A	103	99	10.00	2.37	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 8397.3 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 8089.1 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 HSEh1PBE/3-21G

A	B	C
0.12149	0.08541	0.05353

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.089	-0.034	0.569
C2	-0.605	-1.335	0.215
H3	0.237	0.089	1.641
Cl4	1.795	-0.131	-0.179
Cl5	-0.835	1.406	-0.062
O6	-1.681	-1.419	-0.349
H7	-0.008	-2.204	0.537

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5166	1.0893	1.8651	1.8240	2.4275	2.1726
C2	1.5166		2.1840	2.7140	2.7653	1.2176	1.1021
H3	1.0893	2.1840		2.4059	2.4053	3.1482	2.5569
Cl4	1.8651	2.7140	2.4059		3.0482	3.7106	2.8394
Cl5	1.8240	2.7653	2.4053	3.0482		2.9633	3.7522
O6	2.4275	1.2176	3.1482	3.7106	2.9633		2.0490
H7	2.1726	1.1021	2.5569	2.8394	3.7522	2.0490

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O6	124.846		C1	C2	H7	111.139
C2	C1	H3	112.857		C2	C1	Cl4	106.297
C2	C1	Cl5	111.419		H3	C1	Cl4	106.048
H3	C1	Cl5	108.672		Cl4	C1	Cl5	111.433
O6	C2	H7	124.015

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.746
2	C	0.307
3	H	0.354
4	Cl	0.080
5	Cl	0.131
6	O	-0.363
7	H	0.236

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

	x	y	z	Total
	0.965	-1.142	2.336	2.774
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -48.485 -1.857 -0.923 y -1.857 -42.596 -1.573 z -0.923 -1.573 -40.461

Traceless   x y z x -6.957 -1.857 -0.923 y -1.857 1.877 -1.573 z -0.923 -1.573 5.080

Polar 3z2-r2 10.160 x2-y2 -5.889 xy -1.857 xz -0.923 yz -1.573

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

	x	y	z
x	7.526	-0.928	0.144
y	-0.928	5.840	-0.433
z	0.144	-0.433	3.524

<r²> (average value of r²) Ų

<r2>	191.282
(<r2>)1/2	13.830