Vibrational Frequencies calculated at B3LYPultrafine/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2463 |
2463 |
20.64 |
|
|
|
2 |
A1 |
2456 |
2456 |
55.84 |
|
|
|
3 |
A1 |
1102 |
1102 |
13.64 |
|
|
|
4 |
A1 |
1028 |
1028 |
200.20 |
|
|
|
5 |
A1 |
523 |
523 |
2.40 |
|
|
|
6 |
A2 |
239 |
239 |
0.00 |
|
|
|
7 |
E |
2528 |
2528 |
124.98 |
|
|
|
7 |
E |
2528 |
2528 |
124.98 |
|
|
|
8 |
E |
2470 |
2470 |
6.26 |
|
|
|
8 |
E |
2470 |
2470 |
6.26 |
|
|
|
9 |
E |
1158 |
1158 |
6.83 |
|
|
|
9 |
E |
1158 |
1158 |
6.83 |
|
|
|
10 |
E |
1133 |
1133 |
2.78 |
|
|
|
10 |
E |
1133 |
1133 |
2.78 |
|
|
|
11 |
E |
839 |
839 |
4.63 |
|
|
|
11 |
E |
839 |
839 |
4.63 |
|
|
|
12 |
E |
387 |
387 |
0.26 |
|
|
|
12 |
E |
387 |
387 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12421.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12421.6 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 B3LYPultrafine/6-311+G(3df,2p)
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.383 |
P2 |
0.000 |
0.000 |
0.552 |
H3 |
0.000 |
-1.168 |
-1.669 |
H4 |
-1.012 |
0.584 |
-1.669 |
H5 |
1.012 |
0.584 |
-1.669 |
H6 |
0.000 |
1.240 |
1.213 |
H7 |
-1.074 |
-0.620 |
1.213 |
H8 |
1.074 |
-0.620 |
1.213 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 | | 1.9347 | 1.2031 | 1.2031 | 1.2031 | 2.8771 | 2.8771 | 2.8771 |
P2 | 1.9347 | | 2.5097 | 2.5097 | 2.5097 | 1.4057 | 1.4057 | 1.4057 | H3 | 1.2031 | 2.5097 | | 2.0238 | 2.0238 | 3.7565 | 3.1246 | 3.1246 | H4 | 1.2031 | 2.5097 | 2.0238 | | 2.0238 | 3.1246 | 3.1246 | 3.7565 | H5 | 1.2031 | 2.5097 | 2.0238 | 2.0238 | | 3.1246 | 3.7565 | 3.1246 | H6 | 2.8771 | 1.4057 | 3.7565 | 3.1246 | 3.1246 | | 2.1485 | 2.1485 | H7 | 2.8771 | 1.4057 | 3.1246 | 3.1246 | 3.7565 | 2.1485 | | 2.1485 | H8 | 2.8771 | 1.4057 | 3.1246 | 3.7565 | 3.1246 | 2.1485 | 2.1485 | |
More geometry information
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