All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

Energy calculated at G3B3

	hartrees
Energy at 0K	-613.177134
Energy at 298.15K	-613.171430
HF Energy	-613.419165
Nuclear repulsion energy	141.948740

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	3171	3045	1.02
2	A	3092	2969	8.36
3	A	2961	2843	68.73
4	A	1840	1767	142.20
5	A	1472	1414	11.58
6	A	1423	1367	6.95
7	A	1287	1236	24.20
8	A	1200	1152	3.39
9	A	1044	1002	34.36
10	A	1037	996	6.56
11	A	797	766	28.64
12	A	701	673	16.06
13	A	455	437	9.66
14	A	277	266	11.52
15	A	47	45	15.78

Unscaled Zero Point Vibrational Energy (zpe) 10401.2 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 9988.3 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 B3LYP/6-31G*

A	B	C
1.05695	0.08874	0.08445

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	0.029	0.662	0.123
C2	1.172	-0.343	0.166
Cl3	-1.565	-0.160	-0.069
O4	2.290	-0.053	-0.186
H5	0.000	1.221	1.064
H6	0.174	1.359	-0.704
H7	0.912	-1.346	0.562

Atom - Atom Distances (Å)

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5223	1.8045	2.3908	1.0950	1.0910	2.2377
C2	1.5223		2.7532	1.2072	2.1511	2.1561	1.1095
Cl3	1.8045	2.7532		3.8583	2.3754	2.3952	2.8187
O4	2.3908	1.2072	3.8583		2.9031	2.5958	2.0319
H5	1.0950	2.1511	2.3754	2.9031		1.7816	2.7709
H6	1.0910	2.1561	2.3952	2.5958	1.7816		3.0769
H7	2.2377	1.1095	2.8187	2.0319	2.7709	3.0769

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O4	122.159		C1	C2	H7	115.135
C2	C1	Cl3	111.761		C2	C1	H5	109.327
C2	C1	H6	109.524		Cl3	C1	H5	107.568
Cl3	C1	H6	109.344		O4	C2	H7	122.638
H5	C1	H6	109.269

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	-0.433
2	C	0.266
3	Cl	-0.066
4	O	-0.360
5	H	0.225
6	H	0.227
7	H	0.142

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

	x	y	z	Total
	-0.546	0.625	0.874	1.205
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>	124.161
(<r2>)1/2	11.143

Energy calculated at G3B3

	hartrees
Energy at 0K	-613.175423
Energy at 298.15K	-613.179066
HF Energy	-613.417799
Nuclear repulsion energy	145.981295

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'	3072	2950	16.48
2	A'	2901	2786	105.71
3	A'	1861	1787	131.78
4	A'	1466	1408	23.29
5	A'	1423	1366	15.73
6	A'	1324	1272	22.92
7	A'	940	903	5.91
8	A'	770	740	6.90
9	A'	628	603	46.76
10	A'	211	203	2.34
11	A"	3119	2995	1.69
12	A"	1217	1169	1.68
13	A"	1040	999	2.15
14	A"	699	671	2.00
15	A"	167	160	0.57

Unscaled Zero Point Vibrational Energy (zpe) 10419.3 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 10005.6 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
0.50485	0.12526	0.10228

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	0.000	0.924	0.000
C2	1.372	0.274	0.000
Cl3	-1.357	-0.240	0.000
O4	1.602	-0.908	0.000
H5	-0.087	1.567	0.884
H6	-0.087	1.567	-0.884
H7	2.190	1.031	0.000

Atom - Atom Distances (Å)

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5181	1.7879	2.4335	1.0960	1.0960	2.1923
C2	1.5181		2.7764	1.2038	2.1402	2.1402	1.1144
Cl3	1.7879	2.7764		3.0330	2.3788	2.3788	3.7673
O4	2.4335	1.2038	3.0330		3.1235	3.1235	2.0255
H5	1.0960	2.1402	2.3788	3.1235		1.7670	2.5003
H6	1.0960	2.1402	2.3788	3.1235	1.7670		2.5003
H7	2.1923	1.1144	3.7673	2.0255	2.5003	2.5003

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O4	126.381		C1	C2	H7	111.643
C2	C1	Cl3	114.030		C2	C1	H5	108.715
C2	C1	H6	108.715		Cl3	C1	H5	108.927
Cl3	C1	H6	108.927		O4	C2	H7	121.976
H5	C1	H6	107.319

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	-0.443
2	C	0.266
3	Cl	-0.036
4	O	-0.339
5	H	0.215
6	H	0.215
7	H	0.122

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

	x	y	z	Total
	0.668	3.409	0.000	3.474
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>	107.476
(<r2>)1/2	10.367