Jump to
S1C2
Energy calculated at SVWN/cc-pVTZ
| hartrees |
Energy at 0K | -417.119440 |
Energy at 298.15K | -417.123510 |
HF Energy | -417.119440 |
Nuclear repulsion energy | 61.609162 |
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 SVWN/cc-pVTZ
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' |
3738 |
3702 |
67.21 |
|
|
|
2 |
A' |
2236 |
2214 |
89.57 |
|
|
|
3 |
A' |
1084 |
1073 |
3.00 |
|
|
|
4 |
A' |
1050 |
1040 |
42.89 |
|
|
|
5 |
A' |
876 |
868 |
5.03 |
|
|
|
6 |
A' |
799 |
791 |
159.20 |
|
|
|
7 |
A" |
2247 |
2225 |
113.15 |
|
|
|
8 |
A" |
878 |
869 |
14.59 |
|
|
|
9 |
A" |
404 |
400 |
96.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6656.0 cm
-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 6591.4 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 SVWN/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
-0.109 |
-0.564 |
0.000 |
O2 |
-0.109 |
1.085 |
0.000 |
H3 |
0.777 |
1.483 |
0.000 |
H4 |
0.867 |
-0.849 |
1.026 |
H5 |
0.867 |
-0.849 |
-1.026 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 | | 1.6497 | 2.2309 | 1.4439 | 1.4439 |
O2 | 1.6497 | | 0.9709 | 2.3973 | 2.3973 | H3 | 2.2309 | 0.9709 | | 2.5497 | 2.5497 | H4 | 1.4439 | 2.3973 | 2.5497 | | 2.0512 | H5 | 1.4439 | 2.3973 | 2.5497 | 2.0512 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
O2 |
H3 |
114.190 |
|
O2 |
P1 |
H4 |
101.385 |
O2 |
P1 |
H5 |
101.385 |
|
H4 |
P1 |
H5 |
90.518 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.083 |
|
|
|
2 |
O |
-0.349 |
|
|
|
3 |
H |
0.214 |
|
|
|
4 |
H |
0.026 |
|
|
|
5 |
H |
0.026 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.009 |
0.248 |
0.000 |
2.024 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.257 |
1.657 |
0.000 |
y |
1.657 |
-19.530 |
0.000 |
z |
0.000 |
0.000 |
-20.316 |
|
Traceless |
| x | y | z |
x |
-0.334 |
1.657 |
0.000 |
y |
1.657 |
0.757 |
0.000 |
z |
0.000 |
0.000 |
-0.423 |
|
Polar |
3z2-r2 | -0.846 |
x2-y2 | -0.727 |
xy | 1.657 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.442 |
-0.258 |
0.000 |
y |
-0.258 |
4.474 |
0.000 |
z |
0.000 |
0.000 |
4.424 |
<r2> (average value of r
2) Å
2
<r2> |
34.840 |
(<r2>)1/2 |
5.903 |
Jump to
S1C1
Energy calculated at SVWN/cc-pVTZ
| hartrees |
Energy at 0K | -417.119784 |
Energy at 298.15K | -417.123703 |
HF Energy | -417.119784 |
Nuclear repulsion energy | 61.507402 |
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 SVWN/cc-pVTZ
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' |
3769 |
3732 |
123.42 |
|
|
|
2 |
A' |
2282 |
2260 |
69.90 |
|
|
|
3 |
A' |
1104 |
1093 |
79.55 |
|
|
|
4 |
A' |
1081 |
1070 |
18.80 |
|
|
|
5 |
A' |
867 |
859 |
28.42 |
|
|
|
6 |
A' |
805 |
797 |
104.30 |
|
|
|
7 |
A" |
2288 |
2266 |
87.75 |
|
|
|
8 |
A" |
898 |
890 |
1.10 |
|
|
|
9 |
A" |
261 |
258 |
81.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6677.3 cm
-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 6612.5 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 SVWN/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.040 |
-0.571 |
0.000 |
O2 |
0.040 |
1.090 |
0.000 |
H3 |
0.961 |
1.396 |
0.000 |
H4 |
-0.944 |
-0.779 |
1.026 |
H5 |
-0.944 |
-0.779 |
-1.026 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 | | 1.6608 | 2.1712 | 1.4374 | 1.4374 |
O2 | 1.6608 | | 0.9699 | 2.3489 | 2.3489 | H3 | 2.1712 | 0.9699 | | 3.0682 | 3.0682 | H4 | 1.4374 | 2.3489 | 3.0682 | | 2.0521 | H5 | 1.4374 | 2.3489 | 3.0682 | 2.0521 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
O2 |
H3 |
108.365 |
|
O2 |
P1 |
H4 |
98.345 |
O2 |
P1 |
H5 |
98.345 |
|
H4 |
P1 |
H5 |
91.097 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.051 |
|
|
|
2 |
O |
-0.349 |
|
|
|
3 |
H |
0.217 |
|
|
|
4 |
H |
0.040 |
|
|
|
5 |
H |
0.040 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.752 |
0.085 |
0.000 |
0.757 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.348 |
3.714 |
0.000 |
y |
3.714 |
-20.140 |
0.000 |
z |
0.000 |
0.000 |
-20.173 |
|
Traceless |
| x | y | z |
x |
0.809 |
3.714 |
0.000 |
y |
3.714 |
-0.380 |
0.000 |
z |
0.000 |
0.000 |
-0.429 |
|
Polar |
3z2-r2 | -0.858 |
x2-y2 | 0.792 |
xy | 3.714 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.552 |
0.537 |
0.000 |
y |
0.537 |
4.406 |
0.000 |
z |
0.000 |
0.000 |
4.406 |
<r2> (average value of r
2) Å
2
<r2> |
34.827 |
(<r2>)1/2 |
5.901 |