Vibrational Frequencies calculated at HSEh1PBE/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 |
3634 |
3209 |
28.00 |
|
|
|
2 |
A |
1771 |
1564 |
39.79 |
|
|
|
3 |
A |
1519 |
1341 |
19.95 |
|
|
|
4 |
A |
1330 |
1174 |
89.14 |
|
|
|
5 |
A |
1232 |
1088 |
4.12 |
|
|
|
6 |
A |
832 |
735 |
35.06 |
|
|
|
7 |
A |
623 |
550 |
5.35 |
|
|
|
8 |
A |
567 |
501 |
7.15 |
|
|
|
9 |
A |
441 |
390 |
1.13 |
|
|
|
10 |
A |
327 |
289 |
43.58 |
|
|
|
11 |
A |
263 |
233 |
10.34 |
|
|
|
12 |
A |
130 |
115 |
6.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6334.1 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 5593.6 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 HSEh1PBE/STO-3G
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.622 |
0.074 |
-0.003 |
O2 |
-0.647 |
-0.870 |
0.027 |
O3 |
-1.745 |
0.006 |
-0.128 |
O4 |
1.734 |
-0.573 |
0.001 |
O5 |
0.353 |
1.335 |
-0.005 |
H6 |
-1.915 |
0.298 |
0.853 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
O3 |
O4 |
O5 |
H6 |
N1 | | 1.5824 | 2.3710 | 1.2873 | 1.2890 | 2.6866 |
O2 | 1.5824 | | 1.4129 | 2.4003 | 2.4219 | 1.9116 | O3 | 2.3710 | 1.4129 | | 3.5295 | 2.4867 | 1.0373 | O4 | 1.2873 | 2.4003 | 3.5295 | | 2.3557 | 3.8475 | O5 | 1.2890 | 2.4219 | 2.4867 | 2.3557 | | 2.6376 | H6 | 2.6866 | 1.9116 | 1.0373 | 3.8475 | 2.6376 | |
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