Jump to
S1C2
Energy calculated at B3PW91/6-31G
| hartrees |
Energy at 0K | -685.853842 |
Energy at 298.15K | -685.855586 |
HF Energy | -685.853842 |
Nuclear repulsion energy | 168.317445 |
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 B3PW91/6-31G
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' |
3525 |
3376 |
50.39 |
|
|
|
2 |
A' |
1050 |
1006 |
56.31 |
|
|
|
3 |
A' |
738 |
706 |
15.42 |
|
|
|
4 |
A' |
475 |
455 |
61.01 |
|
|
|
5 |
A' |
328 |
314 |
23.55 |
|
|
|
6 |
A' |
247 |
236 |
15.33 |
|
|
|
7 |
A" |
804 |
770 |
52.25 |
|
|
|
8 |
A" |
247 |
236 |
74.84 |
|
|
|
9 |
A" |
93 |
89 |
65.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3752.6 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 3593.9 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.
Geometric Data calculated at B3PW91/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
0.405 |
0.130 |
0.000 |
O2 |
-0.236 |
-1.721 |
0.000 |
H3 |
-1.224 |
-1.625 |
0.000 |
O4 |
-0.236 |
0.824 |
1.398 |
O5 |
-0.236 |
0.824 |
-1.398 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
H3 |
O4 |
O5 |
Cl1 | | 1.9592 | 2.3945 | 1.6875 | 1.6875 |
O2 | 1.9592 | | 0.9930 | 2.9042 | 2.9042 | H3 | 2.3945 | 0.9930 | | 2.9882 | 2.9882 | O4 | 1.6875 | 2.9042 | 2.9882 | | 2.7967 | O5 | 1.6875 | 2.9042 | 2.9882 | 2.7967 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
H5 |
34.080 |
|
O2 |
Cl1 |
O3 |
23.780 |
O2 |
Cl1 |
O4 |
105.335 |
|
O3 |
Cl1 |
O4 |
92.470 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.077 |
|
|
|
2 |
O |
-0.547 |
|
|
|
3 |
H |
0.400 |
|
|
|
4 |
O |
-0.465 |
|
|
|
5 |
O |
-0.465 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.135 |
-1.102 |
0.000 |
1.110 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.945 |
4.169 |
0.000 |
y |
4.169 |
-32.259 |
0.000 |
z |
0.000 |
0.000 |
-34.415 |
|
Traceless |
| x | y | z |
x |
8.392 |
4.169 |
0.000 |
y |
4.169 |
-2.579 |
0.000 |
z |
0.000 |
0.000 |
-5.813 |
|
Polar |
3z2-r2 | -11.626 |
x2-y2 | 7.314 |
xy | 4.169 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.469 |
0.422 |
0.000 |
y |
0.422 |
6.225 |
0.000 |
z |
0.000 |
0.000 |
5.509 |
<r2> (average value of r
2) Å
2
<r2> |
93.479 |
(<r2>)1/2 |
9.668 |
Jump to
S1C1
Energy calculated at B3PW91/6-31G
| hartrees |
Energy at 0K | -685.853844 |
Energy at 298.15K | |
HF Energy | -685.853844 |
Nuclear repulsion energy | 168.315709 |
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 B3PW91/6-31G
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 |
3528 |
3379 |
50.73 |
|
|
|
2 |
A |
1051 |
1007 |
56.27 |
|
|
|
3 |
A |
803 |
769 |
52.16 |
|
|
|
4 |
A |
737 |
706 |
15.36 |
|
|
|
5 |
A |
476 |
456 |
61.28 |
|
|
|
6 |
A |
328 |
314 |
23.40 |
|
|
|
7 |
A |
246 |
236 |
15.23 |
|
|
|
8 |
A |
244 |
234 |
70.64 |
|
|
|
9 |
A |
80 |
77 |
70.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3746.4 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 3587.9 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.
Geometric Data calculated at B3PW91/6-31G
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
-0.166 |
0.000 |
-0.390 |
O2 |
1.736 |
0.000 |
0.074 |
H3 |
1.734 |
-0.000 |
1.067 |
O4 |
-0.799 |
1.398 |
0.311 |
O5 |
-0.799 |
-1.398 |
0.311 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
H3 |
O4 |
O5 |
Cl1 | | 1.9580 | 2.3951 | 1.6877 | 1.6878 |
O2 | 1.9580 | | 0.9928 | 2.9049 | 2.9049 | H3 | 2.3951 | 0.9928 | | 2.9910 | 2.9909 | O4 | 1.6877 | 2.9049 | 2.9910 | | 2.7968 | O5 | 1.6878 | 2.9049 | 2.9909 | 2.7968 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
H5 |
34.065 |
|
O2 |
Cl1 |
O3 |
23.755 |
O2 |
Cl1 |
O4 |
105.409 |
|
O3 |
Cl1 |
O4 |
92.561 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.077 |
|
|
|
2 |
O |
-0.548 |
|
|
|
3 |
H |
0.400 |
|
|
|
4 |
O |
-0.465 |
|
|
|
5 |
O |
-0.465 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.096 |
0.000 |
-0.232 |
1.120 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.410 |
-0.000 |
4.781 |
y |
-0.000 |
-34.414 |
-0.000 |
z |
4.781 |
-0.000 |
-25.787 |
|
Traceless |
| x | y | z |
x |
-1.310 |
-0.000 |
4.781 |
y |
-0.000 |
-5.816 |
-0.000 |
z |
4.781 |
-0.000 |
7.126 |
|
Polar |
3z2-r2 | 14.251 |
x2-y2 | 3.004 |
xy | -0.000 |
xz | 4.781 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.272 |
0.000 |
0.065 |
y |
0.000 |
5.509 |
0.000 |
z |
0.065 |
0.000 |
2.420 |
<r2> (average value of r
2) Å
2
<r2> |
93.489 |
(<r2>)1/2 |
9.669 |