All results from a given calculation for CH₂ClCH₂Cl (Ethane, 1,2-dichloro-)

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-992.503143
Energy at 298.15K	-992.507739
HF Energy	-992.227397
Nuclear repulsion energy	187.420423

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	Ag	3181	3036	0.00
2	Ag	1573	1501	0.00
3	Ag	1366	1304	0.00
4	Ag	1061	1013	0.00
5	Ag	707	675	0.00
6	Ag	283	271	0.00
7	Au	3273	3124	0.60
8	Au	1168	1115	0.61
9	Au	802	766	4.58
10	Au	115	110	9.58
11	Bg	3253	3105	0.00
12	Bg	1361	1299	0.00
13	Bg	995	950	0.00
14	Bu	3190	3045	3.69
15	Bu	1573	1502	12.24
16	Bu	1291	1233	33.90
17	Bu	661	630	79.54
18	Bu	207	198	12.02

Unscaled Zero Point Vibrational Energy (zpe) 13029.9 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 12437.0 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 MP2/3-21G

A	B	C
0.93575	0.04618	0.04477

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

Geometric Data calculated at MP2/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.758	0.000
C2	0.000	-0.758	0.000
Cl3	-1.825	1.329	0.000
Cl4	1.825	-1.329	0.000
H5	0.444	1.177	0.900
H6	0.444	1.177	-0.900
H7	-0.444	-1.177	0.900
H8	-0.444	-1.177	-0.900

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5166	1.9119	2.7722	1.0869	1.0869	2.1795	2.1795
C2	1.5166		2.7722	1.9119	2.1795	2.1795	1.0869	1.0869
Cl3	1.9119	2.7722		4.5145	2.4452	2.4452	2.9987	2.9987
Cl4	2.7722	1.9119	4.5145		2.9987	2.9987	2.4452	2.4452
H5	1.0869	2.1795	2.4452	2.9987		1.7994	2.5149	3.0924
H6	1.0869	2.1795	2.4452	2.9987	1.7994		3.0924	2.5149
H7	2.1795	1.0869	2.9987	2.4452	2.5149	3.0924		1.7994
H8	2.1795	1.0869	2.9987	2.4452	3.0924	2.5149	1.7994

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	Cl4	107.352		C1	C2	H7	112.632
C1	C2	H8	112.632		C2	C1	Cl3	107.352
C2	C1	H5	112.632		C2	C1	H6	112.632
Cl3	C1	H5	105.957		Cl3	C1	H6	105.957
Cl4	C2	H7	105.957		Cl4	C2	H8	105.957
H5	C1	H6	111.746		H7	C2	H8	111.746

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.487			-0.128
2	C	-0.487			-0.127
3	Cl	-0.046			-0.198
4	Cl	-0.046			-0.198
5	H	0.267			0.163
6	H	0.267			0.163
7	H	0.267			0.163
8	H	0.267			0.163

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP	-0.001	0.001	0.000	0.002

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -45.969 5.647 0.000 y 5.647 -41.617 0.000 z 0.000 0.000 -38.692

Traceless   x y z x -5.815 5.647 0.000 y 5.647 0.714 0.000 z 0.000 0.000 5.101

Polar 3z2-r2 10.202 x2-y2 -4.352 xy 5.647 xz 0.000 yz 0.000

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

	x	y	z
x	8.686	-2.417	0.000
y	-2.417	4.843	0.000
z	0.000	0.000	3.418

<r²> (average value of r²) Ų

<r2>	216.287
(<r2>)1/2	14.707

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-992.499648
Energy at 298.15K	-992.504392
HF Energy	-992.223254
Nuclear repulsion energy	195.451208

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 MP2/3-21G

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	3233	3086	0.01
2	A	3162	3019	7.18
3	A	1554	1483	0.29
4	A	1381	1318	16.24
5	A	1248	1191	0.75
6	A	1050	1002	1.61
7	A	955	911	10.47
8	A	607	579	17.34
9	A	262	250	1.26
10	A	108	103	1.29
11	B	3245	3097	0.41
12	B	3157	3014	1.64
13	B	1557	1486	14.26
14	B	1363	1301	37.46
15	B	1192	1137	0.68
16	B	900	859	16.83
17	B	636	607	21.16
18	B	401	383	9.27

Unscaled Zero Point Vibrational Energy (zpe) 13005.2 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 12413.4 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 MP2/3-21G

A	B	C
0.30045	0.07045	0.06074

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

Geometric Data calculated at MP2/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.319	0.688	0.957
C2	-0.319	-0.688	0.957
Cl3	-0.319	1.735	-0.497
Cl4	0.319	-1.735	-0.497
H5	0.035	1.243	1.852
H6	1.400	0.647	0.845
H7	-0.035	-1.243	1.852
H8	-1.400	-0.647	0.845

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5163	1.9017	2.8255	1.0904	1.0876	2.1572	2.1789
C2	1.5163		2.8255	1.9017	2.1572	2.1789	1.0904	1.0876
Cl3	1.9017	2.8255		3.5276	2.4251	2.4363	3.8030	2.9394
Cl4	2.8255	1.9017	3.5276		3.8030	2.9394	2.4251	2.4363
H5	1.0904	2.1572	2.4251	3.8030		1.7982	2.4871	2.5775
H6	1.0876	2.1789	2.4363	2.9394	1.7982		2.5775	3.0840
H7	2.1572	1.0904	3.8030	2.4251	2.4871	2.5775		1.7982
H8	2.1789	1.0876	2.9394	2.4363	2.5775	3.0840	1.7982

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	Cl4	111.011		C1	C2	H7	110.634
C1	C2	H8	112.562		C2	C1	Cl3	111.011
C2	C1	H5	110.634		C2	C1	H6	112.562
Cl3	C1	H5	105.039		Cl3	C1	H6	105.943
Cl4	C2	H7	105.039		Cl4	C2	H8	105.943
H5	C1	H6	111.298		H7	C2	H8	111.298

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability