Vibrational Frequencies calculated at QCISD(T)/cc-pVDZ
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 |
3833 |
3653 |
|
|
|
|
2 |
A |
1297 |
1236 |
|
|
|
|
3 |
A |
1076 |
1026 |
|
|
|
|
4 |
A |
805 |
767 |
|
|
|
|
5 |
A |
439 |
418 |
|
|
|
|
6 |
A |
312 |
297 |
|
|
|
|
7 |
E |
3831 |
3652 |
|
|
|
|
7 |
E |
3831 |
3651 |
|
|
|
|
8 |
E |
1080 |
1030 |
|
|
|
|
8 |
E |
1079 |
1028 |
|
|
|
|
9 |
E |
922 |
878 |
|
|
|
|
9 |
E |
921 |
878 |
|
|
|
|
10 |
E |
435 |
415 |
|
|
|
|
10 |
E |
435 |
415 |
|
|
|
|
11 |
E |
364 |
347 |
|
|
|
|
11 |
E |
362 |
345 |
|
|
|
|
12 |
E |
155 |
148 |
|
|
|
|
12 |
E |
151 |
144 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10663.8 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 10163.7 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 QCISD(T)/cc-pVDZ
Point Group is C3
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
0.127 |
O2 |
0.000 |
0.000 |
1.621 |
O3 |
0.000 |
1.456 |
-0.610 |
O4 |
1.261 |
-0.728 |
-0.610 |
O5 |
-1.261 |
-0.728 |
-0.610 |
H6 |
0.538 |
2.061 |
-0.076 |
H7 |
1.516 |
-1.497 |
-0.076 |
H8 |
-2.054 |
-0.565 |
-0.076 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
P1 | | 1.4943 | 1.6316 | 1.6316 | 1.6316 | 2.1401 | 2.1401 | 2.1401 |
O2 | 1.4943 | | 2.6639 | 2.6639 | 2.6639 | 2.7236 | 2.7236 | 2.7236 | O3 | 1.6316 | 2.6639 | | 2.5218 | 2.5218 | 0.9703 | 3.3620 | 2.9306 | O4 | 1.6316 | 2.6639 | 2.5218 | | 2.5218 | 2.9306 | 0.9703 | 3.3620 | O5 | 1.6316 | 2.6639 | 2.5218 | 2.5218 | | 3.3620 | 2.9306 | 0.9703 | H6 | 2.1401 | 2.7236 | 0.9703 | 2.9306 | 3.3620 | | 3.6902 | 3.6902 | H7 | 2.1401 | 2.7236 | 3.3620 | 0.9703 | 2.9306 | 3.6902 | | 3.6902 | H8 | 2.1401 | 2.7236 | 2.9306 | 3.3620 | 0.9703 | 3.6902 | 3.6902 | |
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