Vibrational Frequencies calculated at MP2=FULL/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3241 |
3073 |
0.00 |
779.73 |
0.31 |
0.48 |
2 |
Ag |
2137 |
2026 |
0.00 |
27.55 |
0.37 |
0.54 |
3 |
Ag |
1190 |
1128 |
0.00 |
56.87 |
0.74 |
0.85 |
4 |
Ag |
906 |
859 |
0.00 |
12.28 |
0.24 |
0.39 |
5 |
Ag |
309 |
292 |
0.00 |
2.89 |
0.31 |
0.47 |
6 |
Au |
980 |
929 |
139.16 |
0.00 |
0.75 |
0.86 |
7 |
Au |
276 |
262 |
0.36 |
0.00 |
0.75 |
0.86 |
8 |
Bg |
734 |
696 |
0.00 |
5.12 |
0.75 |
0.86 |
9 |
Bu |
3245 |
3076 |
2.55 |
0.00 |
0.31 |
0.48 |
10 |
Bu |
1678 |
1591 |
34.62 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1118 |
1060 |
573.12 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
284 |
270 |
9.84 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8048.4 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 7629.9 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 MP2=FULL/3-21G*
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.225 |
-0.609 |
0.000 |
C2 |
-0.225 |
0.609 |
0.000 |
N3 |
0.225 |
-1.875 |
0.000 |
N4 |
-0.225 |
1.875 |
0.000 |
H5 |
1.169 |
-2.312 |
0.000 |
H6 |
-1.169 |
2.312 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
C1 | | 1.2981 | 1.2659 | 2.5241 | 1.9472 | 3.2362 |
C2 | 1.2981 | | 2.5241 | 1.2659 | 3.2362 | 1.9472 | N3 | 1.2659 | 2.5241 | | 3.7764 | 1.0406 | 4.4125 | N4 | 2.5241 | 1.2659 | 3.7764 | | 4.4125 | 1.0406 | H5 | 1.9472 | 3.2362 | 1.0406 | 4.4125 | | 5.1811 | H6 | 3.2362 | 1.9472 | 4.4125 | 1.0406 | 5.1811 | |
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