Jump to
S1C2
Energy calculated at M06-2X/6-31+G**
| hartrees |
Energy at 0K | -418.298450 |
Energy at 298.15K | -418.302616 |
HF Energy | -418.298450 |
Nuclear repulsion energy | 61.388777 |
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 M06-2X/6-31+G**
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' |
3900 |
3714 |
81.48 |
|
|
|
2 |
A' |
2387 |
2273 |
135.16 |
|
|
|
3 |
A' |
1175 |
1119 |
20.44 |
|
|
|
4 |
A' |
1097 |
1044 |
50.55 |
|
|
|
5 |
A' |
926 |
882 |
40.31 |
|
|
|
6 |
A' |
823 |
784 |
182.73 |
|
|
|
7 |
A" |
2389 |
2274 |
161.87 |
|
|
|
8 |
A" |
934 |
889 |
24.32 |
|
|
|
9 |
A" |
464 |
441 |
122.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7046.6 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 6709.8 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 M06-2X/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
-0.107 |
-0.573 |
0.000 |
O2 |
-0.107 |
1.093 |
0.000 |
H3 |
0.761 |
1.511 |
0.000 |
H4 |
0.847 |
-0.830 |
1.027 |
H5 |
0.847 |
-0.830 |
-1.027 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 | | 1.6663 | 2.2576 | 1.4251 | 1.4251 |
O2 | 1.6663 | | 0.9635 | 2.3800 | 2.3800 | H3 | 2.2576 | 0.9635 | | 2.5581 | 2.5581 | H4 | 1.4251 | 2.3800 | 2.5581 | | 2.0549 | H5 | 1.4251 | 2.3800 | 2.5581 | 2.0549 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
O2 |
H3 |
115.697 |
|
O2 |
P1 |
H4 |
100.395 |
O2 |
P1 |
H5 |
100.395 |
|
H4 |
P1 |
H5 |
92.269 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.383 |
|
|
|
2 |
O |
-0.678 |
|
|
|
3 |
H |
0.377 |
|
|
|
4 |
H |
-0.041 |
|
|
|
5 |
H |
-0.041 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.353 |
-0.200 |
0.000 |
2.361 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.565 |
1.871 |
0.000 |
y |
1.871 |
-20.002 |
0.000 |
z |
0.000 |
0.000 |
-20.326 |
|
Traceless |
| x | y | z |
x |
-0.401 |
1.871 |
0.000 |
y |
1.871 |
0.443 |
0.000 |
z |
0.000 |
0.000 |
-0.042 |
|
Polar |
3z2-r2 | -0.085 |
x2-y2 | -0.563 |
xy | 1.871 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.894 |
-0.256 |
0.000 |
y |
-0.256 |
4.093 |
0.000 |
z |
0.000 |
0.000 |
3.941 |
<r2> (average value of r
2) Å
2
<r2> |
35.213 |
(<r2>)1/2 |
5.934 |
Jump to
S1C1
Energy calculated at M06-2X/6-31+G**
| hartrees |
Energy at 0K | -418.299261 |
Energy at 298.15K | -418.303228 |
HF Energy | -418.299261 |
Nuclear repulsion energy | 61.339350 |
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 M06-2X/6-31+G**
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' |
3932 |
3744 |
127.85 |
|
|
|
2 |
A' |
2468 |
2350 |
103.59 |
|
|
|
3 |
A' |
1174 |
1118 |
24.28 |
|
|
|
4 |
A' |
1126 |
1072 |
123.21 |
|
|
|
5 |
A' |
903 |
860 |
47.89 |
|
|
|
6 |
A' |
817 |
778 |
122.37 |
|
|
|
7 |
A" |
2466 |
2348 |
117.93 |
|
|
|
8 |
A" |
939 |
894 |
3.86 |
|
|
|
9 |
A" |
275 |
262 |
130.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7049.6 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 6712.6 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 M06-2X/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.039 |
-0.578 |
0.000 |
O2 |
0.039 |
1.097 |
0.000 |
H3 |
0.940 |
1.436 |
0.000 |
H4 |
-0.919 |
-0.771 |
1.028 |
H5 |
-0.919 |
-0.771 |
-1.028 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 | | 1.6744 | 2.2062 | 1.4183 | 1.4183 |
O2 | 1.6744 | | 0.9624 | 2.3370 | 2.3370 | H3 | 2.2062 | 0.9624 | | 3.0630 | 3.0630 | H4 | 1.4183 | 2.3370 | 3.0630 | | 2.0557 | H5 | 1.4183 | 2.3370 | 3.0630 | 2.0557 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
O2 |
H3 |
110.665 |
|
O2 |
P1 |
H4 |
97.817 |
O2 |
P1 |
H5 |
97.817 |
|
H4 |
P1 |
H5 |
92.886 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.359 |
|
|
|
2 |
O |
-0.700 |
|
|
|
3 |
H |
0.386 |
|
|
|
4 |
H |
-0.022 |
|
|
|
5 |
H |
-0.022 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.809 |
-0.346 |
0.000 |
0.880 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.595 |
4.304 |
0.000 |
y |
4.304 |
-20.671 |
0.000 |
z |
0.000 |
0.000 |
-20.213 |
|
Traceless |
| x | y | z |
x |
0.847 |
4.304 |
0.000 |
y |
4.304 |
-0.767 |
0.000 |
z |
0.000 |
0.000 |
-0.080 |
|
Polar |
3z2-r2 | -0.161 |
x2-y2 | 1.076 |
xy | 4.304 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.025 |
0.413 |
0.000 |
y |
0.413 |
4.172 |
0.000 |
z |
0.000 |
0.000 |
3.968 |
<r2> (average value of r
2) Å
2
<r2> |
35.191 |
(<r2>)1/2 |
5.932 |