Jump to
S1C2
Energy calculated at B3PW91/STO-3G
| hartrees |
Energy at 0K | -413.367759 |
Energy at 298.15K | -413.371798 |
HF Energy | -413.367759 |
Nuclear repulsion energy | 59.416410 |
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/STO-3G
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' |
3706 |
3280 |
46.04 |
|
|
|
2 |
A' |
2686 |
2377 |
61.67 |
|
|
|
3 |
A' |
1396 |
1236 |
41.47 |
|
|
|
4 |
A' |
1378 |
1220 |
1.84 |
|
|
|
5 |
A' |
1012 |
896 |
49.35 |
|
|
|
6 |
A' |
810 |
717 |
19.36 |
|
|
|
7 |
A" |
2726 |
2413 |
86.17 |
|
|
|
8 |
A" |
991 |
877 |
20.49 |
|
|
|
9 |
A" |
392 |
347 |
51.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7548.6 cm
-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 6680.5 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/STO-3G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
-0.114 |
-0.599 |
0.000 |
O2 |
-0.114 |
1.148 |
0.000 |
H3 |
0.883 |
1.392 |
0.000 |
H4 |
0.868 |
-0.799 |
1.011 |
H5 |
0.868 |
-0.799 |
-1.011 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 | | 1.7470 | 2.2267 | 1.4230 | 1.4230 |
O2 | 1.7470 | | 1.0264 | 2.4032 | 2.4032 | H3 | 2.2267 | 1.0264 | | 2.4127 | 2.4127 | H4 | 1.4230 | 2.4032 | 2.4127 | | 2.0213 | H5 | 1.4230 | 2.4032 | 2.4127 | 2.0213 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
O2 |
H3 |
103.751 |
|
O2 |
P1 |
H4 |
98.071 |
O2 |
P1 |
H5 |
98.071 |
|
H4 |
P1 |
H5 |
90.501 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.382 |
|
|
|
2 |
O |
-0.335 |
|
|
|
3 |
H |
0.150 |
|
|
|
4 |
H |
-0.099 |
|
|
|
5 |
H |
-0.099 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.648 |
-0.385 |
0.000 |
1.693 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.326 |
1.132 |
0.000 |
y |
1.132 |
-18.676 |
0.000 |
z |
0.000 |
0.000 |
-17.733 |
|
Traceless |
| x | y | z |
x |
0.878 |
1.132 |
0.000 |
y |
1.132 |
-1.146 |
0.000 |
z |
0.000 |
0.000 |
0.268 |
|
Polar |
3z2-r2 | 0.537 |
x2-y2 | 1.350 |
xy | 1.132 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.601 |
-0.099 |
0.000 |
y |
-0.099 |
2.235 |
0.000 |
z |
0.000 |
0.000 |
1.579 |
<r2> (average value of r
2) Å
2
<r2> |
34.954 |
(<r2>)1/2 |
5.912 |
Jump to
S1C1
Energy calculated at B3PW91/STO-3G
| hartrees |
Energy at 0K | -413.373138 |
Energy at 298.15K | -413.376931 |
HF Energy | -413.373138 |
Nuclear repulsion energy | 59.439079 |
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/STO-3G
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' |
3744 |
3314 |
36.99 |
|
|
|
2 |
A' |
2714 |
2402 |
49.82 |
|
|
|
3 |
A' |
1404 |
1243 |
49.04 |
|
|
|
4 |
A' |
1385 |
1226 |
31.39 |
|
|
|
5 |
A' |
1025 |
907 |
15.63 |
|
|
|
6 |
A' |
838 |
741 |
15.95 |
|
|
|
7 |
A" |
2749 |
2433 |
64.01 |
|
|
|
8 |
A" |
1036 |
917 |
15.20 |
|
|
|
9 |
A" |
168 |
149 |
50.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7531.5 cm
-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 6665.4 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.
Geometric Data calculated at B3PW91/STO-3G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.037 |
-0.604 |
0.000 |
O2 |
0.037 |
1.146 |
0.000 |
H3 |
1.042 |
1.346 |
0.000 |
H4 |
-0.950 |
-0.731 |
1.012 |
H5 |
-0.950 |
-0.731 |
-1.012 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 | | 1.7498 | 2.1927 | 1.4198 | 1.4198 |
O2 | 1.7498 | | 1.0238 | 2.3504 | 2.3504 | H3 | 2.1927 | 1.0238 | | 3.0505 | 3.0505 | H4 | 1.4198 | 2.3504 | 3.0505 | | 2.0236 | H5 | 1.4198 | 2.3504 | 3.0505 | 2.0236 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
O2 |
H3 |
101.237 |
|
O2 |
P1 |
H4 |
95.165 |
O2 |
P1 |
H5 |
95.165 |
|
H4 |
P1 |
H5 |
90.903 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.358 |
|
|
|
2 |
O |
-0.337 |
|
|
|
3 |
H |
0.156 |
|
|
|
4 |
H |
-0.089 |
|
|
|
5 |
H |
-0.089 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.688 |
-0.412 |
0.000 |
0.802 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.746 |
2.259 |
0.000 |
y |
2.259 |
-18.740 |
0.000 |
z |
0.000 |
0.000 |
-17.665 |
|
Traceless |
| x | y | z |
x |
1.456 |
2.259 |
0.000 |
y |
2.259 |
-1.534 |
0.000 |
z |
0.000 |
0.000 |
0.078 |
|
Polar |
3z2-r2 | 0.156 |
x2-y2 | 1.994 |
xy | 2.259 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.828 |
0.770 |
0.000 |
y |
0.770 |
2.167 |
0.000 |
z |
0.000 |
0.000 |
1.537 |
<r2> (average value of r
2) Å
2
<r2> |
34.892 |
(<r2>)1/2 |
5.907 |