Jump to
S1C2
Energy calculated at B3PW91/6-31G(2df,p)
| hartrees |
Energy at 0K | -418.306987 |
Energy at 298.15K | -418.311110 |
HF Energy | -418.306987 |
Nuclear repulsion energy | 61.825191 |
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(2df,p)
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' |
3864 |
3714 |
56.72 |
|
|
|
2 |
A' |
2315 |
2225 |
101.08 |
|
|
|
3 |
A' |
1146 |
1102 |
4.96 |
|
|
|
4 |
A' |
1115 |
1072 |
54.94 |
|
|
|
5 |
A' |
913 |
877 |
26.53 |
|
|
|
6 |
A' |
818 |
786 |
142.14 |
|
|
|
7 |
A" |
2321 |
2231 |
144.59 |
|
|
|
8 |
A" |
911 |
876 |
18.25 |
|
|
|
9 |
A" |
425 |
409 |
97.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6913.9 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 6647.0 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.
Geometric Data calculated at B3PW91/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
-0.108 |
-0.563 |
0.000 |
O2 |
-0.108 |
1.085 |
0.000 |
H3 |
0.773 |
1.470 |
0.000 |
H4 |
0.851 |
-0.854 |
1.025 |
H5 |
0.851 |
-0.854 |
-1.025 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 | | 1.6475 | 2.2150 | 1.4330 | 1.4330 |
O2 | 1.6475 | | 0.9607 | 2.3935 | 2.3935 | H3 | 2.2150 | 0.9607 | | 2.5415 | 2.5415 | H4 | 1.4330 | 2.3935 | 2.5415 | | 2.0496 | H5 | 1.4330 | 2.3935 | 2.5415 | 2.0496 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
O2 |
H3 |
113.637 |
|
O2 |
P1 |
H4 |
101.745 |
O2 |
P1 |
H5 |
101.745 |
|
H4 |
P1 |
H5 |
91.315 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
-0.002 |
|
|
|
2 |
O |
-0.414 |
|
|
|
3 |
H |
0.323 |
|
|
|
4 |
H |
0.047 |
|
|
|
5 |
H |
0.047 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.081 |
0.304 |
0.000 |
2.103 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.837 |
1.400 |
0.000 |
y |
1.400 |
-19.131 |
0.000 |
z |
0.000 |
0.000 |
-19.763 |
|
Traceless |
| x | y | z |
x |
-0.390 |
1.400 |
0.000 |
y |
1.400 |
0.669 |
0.000 |
z |
0.000 |
0.000 |
-0.279 |
|
Polar |
3z2-r2 | -0.558 |
x2-y2 | -0.707 |
xy | 1.400 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.706 |
-0.162 |
0.000 |
y |
-0.162 |
3.999 |
0.000 |
z |
0.000 |
0.000 |
3.824 |
<r2> (average value of r
2) Å
2
<r2> |
34.422 |
(<r2>)1/2 |
5.867 |
Jump to
S1C1
Energy calculated at B3PW91/6-31G(2df,p)
| hartrees |
Energy at 0K | -418.307597 |
Energy at 298.15K | -418.311561 |
HF Energy | -418.307597 |
Nuclear repulsion energy | 61.714694 |
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(2df,p)
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' |
3891 |
3741 |
102.39 |
|
|
|
2 |
A' |
2364 |
2273 |
82.03 |
|
|
|
3 |
A' |
1160 |
1115 |
102.48 |
|
|
|
4 |
A' |
1145 |
1101 |
26.51 |
|
|
|
5 |
A' |
921 |
886 |
18.42 |
|
|
|
6 |
A' |
814 |
783 |
107.20 |
|
|
|
7 |
A" |
2366 |
2275 |
112.51 |
|
|
|
8 |
A" |
939 |
902 |
2.74 |
|
|
|
9 |
A" |
269 |
258 |
84.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6934.3 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 6666.6 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.
Geometric Data calculated at B3PW91/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.039 |
-0.569 |
0.000 |
O2 |
0.039 |
1.090 |
0.000 |
H3 |
0.951 |
1.391 |
0.000 |
H4 |
-0.929 |
-0.787 |
1.024 |
H5 |
-0.929 |
-0.787 |
-1.024 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 | | 1.6584 | 2.1613 | 1.4265 | 1.4265 |
O2 | 1.6584 | | 0.9597 | 2.3472 | 2.3472 | H3 | 2.1613 | 0.9597 | | 3.0540 | 3.0540 | H4 | 1.4265 | 2.3472 | 3.0540 | | 2.0488 | H5 | 1.4265 | 2.3472 | 3.0540 | 2.0488 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
O2 |
H3 |
108.307 |
|
O2 |
P1 |
H4 |
98.804 |
O2 |
P1 |
H5 |
98.804 |
|
H4 |
P1 |
H5 |
91.797 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
-0.028 |
|
|
|
2 |
O |
-0.416 |
|
|
|
3 |
H |
0.329 |
|
|
|
4 |
H |
0.057 |
|
|
|
5 |
H |
0.057 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.663 |
0.176 |
0.000 |
0.685 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.979 |
3.726 |
0.000 |
y |
3.726 |
-19.724 |
0.000 |
z |
0.000 |
0.000 |
-19.678 |
|
Traceless |
| x | y | z |
x |
0.722 |
3.726 |
0.000 |
y |
3.726 |
-0.396 |
0.000 |
z |
0.000 |
0.000 |
-0.326 |
|
Polar |
3z2-r2 | -0.653 |
x2-y2 | 0.745 |
xy | 3.726 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.835 |
0.508 |
0.000 |
y |
0.508 |
3.979 |
0.000 |
z |
0.000 |
0.000 |
3.852 |
<r2> (average value of r
2) Å
2
<r2> |
34.444 |
(<r2>)1/2 |
5.869 |