Jump to
S1C2
Energy calculated at B3PW91/3-21G*
| hartrees |
Energy at 0K | -416.228685 |
Energy at 298.15K | -416.232856 |
HF Energy | -416.228685 |
Nuclear repulsion energy | 61.378652 |
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 B3PW91/3-21G*
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' |
3534 |
3391 |
7.41 |
|
|
|
2 |
A' |
2320 |
2226 |
133.83 |
|
|
|
3 |
A' |
1203 |
1154 |
22.10 |
|
|
|
4 |
A' |
1130 |
1084 |
80.21 |
|
|
|
5 |
A' |
920 |
883 |
46.01 |
|
|
|
6 |
A' |
821 |
787 |
153.99 |
|
|
|
7 |
A" |
2317 |
2223 |
197.52 |
|
|
|
8 |
A" |
909 |
872 |
25.80 |
|
|
|
9 |
A" |
474 |
455 |
155.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6813.9 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 6537.3 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.
Geometric Data calculated at B3PW91/3-21G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
-0.107 |
-0.563 |
0.000 |
O2 |
-0.107 |
1.089 |
0.000 |
H3 |
0.772 |
1.545 |
0.000 |
H4 |
0.844 |
-0.902 |
1.021 |
H5 |
0.844 |
-0.902 |
-1.021 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 | | 1.6524 | 2.2842 | 1.4357 | 1.4357 |
O2 | 1.6524 | | 0.9903 | 2.4311 | 2.4311 | H3 | 2.2842 | 0.9903 | | 2.6521 | 2.6521 | H4 | 1.4357 | 2.4311 | 2.6521 | | 2.0417 | H5 | 1.4357 | 2.4311 | 2.6521 | 2.0417 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
O2 |
H3 |
117.403 |
|
O2 |
P1 |
H4 |
103.637 |
O2 |
P1 |
H5 |
103.637 |
|
H4 |
P1 |
H5 |
90.644 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.284 |
|
|
|
2 |
O |
-0.618 |
|
|
|
3 |
H |
0.374 |
|
|
|
4 |
H |
-0.020 |
|
|
|
5 |
H |
-0.020 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.437 |
0.375 |
0.000 |
2.466 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.205 |
1.858 |
0.000 |
y |
1.858 |
-19.097 |
0.000 |
z |
0.000 |
0.000 |
-19.908 |
|
Traceless |
| x | y | z |
x |
-0.703 |
1.858 |
0.000 |
y |
1.858 |
0.960 |
0.000 |
z |
0.000 |
0.000 |
-0.257 |
|
Polar |
3z2-r2 | -0.514 |
x2-y2 | -1.108 |
xy | 1.858 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.951 |
-0.306 |
0.000 |
y |
-0.306 |
3.544 |
0.000 |
z |
0.000 |
0.000 |
3.210 |
<r2> (average value of r
2) Å
2
<r2> |
34.957 |
(<r2>)1/2 |
5.912 |
Jump to
S1C1
Energy calculated at B3PW91/3-21G*
| hartrees |
Energy at 0K | -416.228791 |
Energy at 298.15K | -416.232714 |
HF Energy | -416.228791 |
Nuclear repulsion energy | 61.199331 |
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 B3PW91/3-21G*
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' |
3578 |
3432 |
45.13 |
|
|
|
2 |
A' |
2395 |
2298 |
100.19 |
|
|
|
3 |
A' |
1198 |
1150 |
35.44 |
|
|
|
4 |
A' |
1150 |
1103 |
132.23 |
|
|
|
5 |
A' |
939 |
901 |
15.92 |
|
|
|
6 |
A' |
816 |
783 |
109.73 |
|
|
|
7 |
A" |
2388 |
2292 |
142.89 |
|
|
|
8 |
A" |
957 |
918 |
1.42 |
|
|
|
9 |
A" |
231 |
221 |
112.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6826.0 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 6548.9 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 B3PW91/3-21G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.038 |
-0.572 |
0.000 |
O2 |
0.038 |
1.097 |
0.000 |
H3 |
0.965 |
1.444 |
0.000 |
H4 |
-0.923 |
-0.822 |
1.022 |
H5 |
-0.923 |
-0.822 |
-1.022 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 | | 1.6693 | 2.2182 | 1.4250 | 1.4250 |
O2 | 1.6693 | | 0.9890 | 2.3773 | 2.3773 | H3 | 2.2182 | 0.9890 | | 3.1208 | 3.1208 | H4 | 1.4250 | 2.3773 | 3.1208 | | 2.0434 | H5 | 1.4250 | 2.3773 | 3.1208 | 2.0434 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
O2 |
H3 |
110.485 |
|
O2 |
P1 |
H4 |
100.099 |
O2 |
P1 |
H5 |
100.099 |
|
H4 |
P1 |
H5 |
91.616 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.238 |
|
|
|
2 |
O |
-0.615 |
|
|
|
3 |
H |
0.378 |
|
|
|
4 |
H |
-0.000 |
|
|
|
5 |
H |
-0.000 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.976 |
0.124 |
0.000 |
0.984 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.159 |
4.203 |
0.000 |
y |
4.203 |
-19.861 |
0.000 |
z |
0.000 |
0.000 |
-19.749 |
|
Traceless |
| x | y | z |
x |
0.646 |
4.203 |
0.000 |
y |
4.203 |
-0.406 |
0.000 |
z |
0.000 |
0.000 |
-0.240 |
|
Polar |
3z2-r2 | -0.479 |
x2-y2 | 0.702 |
xy | 4.203 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.176 |
0.878 |
0.000 |
y |
0.878 |
3.423 |
0.000 |
z |
0.000 |
0.000 |
3.208 |
<r2> (average value of r
2) Å
2
<r2> |
34.967 |
(<r2>)1/2 |
5.913 |