All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-610.172637
Energy at 298.15K	-610.175920
HF Energy	-610.172637
Nuclear repulsion energy	142.241382

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	3193	3065	0.33
2	A	3106	2981	5.03
3	A	2985	2866	60.74
4	A	1770	1699	94.21
5	A	1496	1436	19.24
6	A	1438	1381	3.07
7	A	1302	1250	11.17
8	A	1230	1180	3.83
9	A	1053	1010	3.11
10	A	1028	987	44.15
11	A	811	778	17.77
12	A	717	688	17.71
13	A	454	436	8.96
14	A	291	279	10.18
15	A	66	63	12.75

Unscaled Zero Point Vibrational Energy (zpe) 10469.5 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 10049.7 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 HSEh1PBE/3-21G*

A	B	C
0.98052	0.09042	0.08618

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	0.015	0.694	0.130
C2	1.155	-0.305	0.221
Cl3	-1.541	-0.177	-0.081
O4	2.272	-0.092	-0.228
H5	-0.051	1.269	1.061
H6	0.175	1.371	-0.710
H7	0.878	-1.235	0.747

Atom - Atom Distances (Å)

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5188	1.7964	2.4171	1.0954	1.0905	2.2018
C2	1.5188		2.7163	1.2234	2.1533	2.1534	1.1037
Cl3	1.7964	2.7163		3.8176	2.3698	2.3950	2.7672
O4	2.4171	1.2234	3.8176		2.9853	2.6022	2.0503
H5	1.0954	2.1533	2.3698	2.9853		1.7879	2.6895
H6	1.0905	2.1534	2.3950	2.6022	1.7879		3.0672
H7	2.2018	1.1037	2.7672	2.0503	2.6895	3.0672

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O4	123.277		C1	C2	H7	113.249
C2	C1	Cl3	109.760		C2	C1	H5	109.855
C2	C1	H6	110.155		Cl3	C1	H5	107.586
Cl3	C1	H6	109.687		O4	C2	H7	123.468
H5	C1	H6	109.757

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	-0.647
2	C	0.262
3	Cl	-0.026
4	O	-0.401
5	H	0.300
6	H	0.301
7	H	0.212

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

	x	y	z	Total
	-0.510	0.814	1.044	1.419
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -38.654 -0.025 1.375 y -0.025 -28.336 0.003 z 1.375 0.003 -29.332

Traceless   x y z x -9.820 -0.025 1.375 y -0.025 5.657 0.003 z 1.375 0.003 4.162

Polar 3z2-r2 8.325 x2-y2 -10.318 xy -0.025 xz 1.375 yz 0.003

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

	x	y	z
x	6.219	0.533	-0.221
y	0.533	3.881	-0.236
z	-0.221	-0.236	3.108

<r²> (average value of r²) Ų

<r2>	122.743
(<r2>)1/2	11.079

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-610.173076
Energy at 298.15K	-610.176577
HF Energy	-610.173076
Nuclear repulsion energy	146.613652

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'	3090	2966	11.53
2	A'	2942	2824	85.15
3	A'	1789	1718	74.14
4	A'	1486	1427	36.30
5	A'	1434	1377	10.13
6	A'	1318	1265	20.52
7	A'	944	906	7.81
8	A'	780	749	5.51
9	A'	641	615	39.72
10	A'	218	209	2.81
11	A"	3141	3015	0.00
12	A"	1252	1202	2.60
13	A"	1057	1015	0.97
14	A"	729	699	7.86
15	A"	188	180	0.29

Unscaled Zero Point Vibrational Energy (zpe) 10504.3 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 10083.1 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
0.48944	0.12992	0.10469

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	0.000	0.944	0.000
C2	1.357	0.274	0.000
Cl3	-1.332	-0.238	0.000
O4	1.563	-0.929	0.000
H5	-0.087	1.580	0.888
H6	-0.087	1.580	-0.888
H7	2.173	1.022	0.000

Atom - Atom Distances (Å)

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5130	1.7806	2.4392	1.0961	1.0961	2.1739
C2	1.5130		2.7367	1.2204	2.1402	2.1402	1.1071
Cl3	1.7806	2.7367		2.9759	2.3760	2.3760	3.7240
O4	2.4392	1.2204	2.9759		3.1319	3.1319	2.0442
H5	1.0961	2.1402	2.3760	3.1319		1.7757	2.4912
H6	1.0961	2.1402	2.3760	3.1319	1.7757		2.4912
H7	2.1739	1.1071	3.7240	2.0442	2.4912	2.4912

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O4	126.007		C1	C2	H7	111.194
C2	C1	Cl3	112.132		C2	C1	H5	109.179
C2	C1	H6	109.179		Cl3	C1	H5	109.041
Cl3	C1	H6	109.041		O4	C2	H7	122.799
H5	C1	H6	108.187

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	-0.656
2	C	0.255
3	Cl	-0.002
4	O	-0.383
5	H	0.293
6	H	0.293
7	H	0.200

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

	x	y	z	Total
	0.807	3.469	0.000	3.562
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -32.211 3.531 0.000 y 3.531 -29.455 0.000 z 0.000 0.000 -29.412

Traceless   x y z x -2.778 3.531 0.000 y 3.531 1.356 0.000 z 0.000 0.000 1.421

Polar 3z2-r2 2.843 x2-y2 -2.756 xy 3.531 xz 0.000 yz 0.000

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

	x	y	z
x	5.367	0.675	0.000
y	0.675	5.018	0.000
z	0.000	0.000	2.792

<r²> (average value of r²) Ų

<r2>	105.709
(<r2>)1/2	10.281