Vibrational Frequencies calculated at wB97X-D/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' |
3187 |
3035 |
1.63 |
|
|
|
2 |
A' |
3129 |
2980 |
5.79 |
|
|
|
3 |
A' |
2022 |
1925 |
296.17 |
|
|
|
4 |
A' |
1525 |
1452 |
2.77 |
|
|
|
5 |
A' |
1249 |
1190 |
10.70 |
|
|
|
6 |
A' |
915 |
872 |
390.37 |
|
|
|
7 |
A' |
778 |
741 |
95.59 |
|
|
|
8 |
A' |
483 |
460 |
42.53 |
|
|
|
9 |
A" |
3301 |
3143 |
1.72 |
|
|
|
10 |
A" |
1164 |
1109 |
7.41 |
|
|
|
11 |
A" |
982 |
935 |
11.96 |
|
|
|
12 |
A" |
350 |
334 |
4.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9542.8 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 9087.6 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 wB97X-D/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.061 |
-1.175 |
0.000 |
N2 |
0.000 |
0.098 |
0.000 |
C3 |
-0.203 |
1.304 |
0.000 |
H4 |
0.084 |
-1.705 |
0.945 |
H5 |
0.084 |
-1.705 |
-0.945 |
H6 |
0.684 |
1.946 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
C3 |
H4 |
H5 |
H6 |
C1 | | 1.2740 | 2.4929 | 1.0837 | 1.0837 | 3.1816 |
N2 | 1.2740 | | 1.2233 | 2.0370 | 2.0370 | 1.9701 | C3 | 2.4929 | 1.2233 | | 3.1670 | 3.1670 | 1.0944 | H4 | 1.0837 | 2.0370 | 3.1670 | | 1.8896 | 3.8181 | H5 | 1.0837 | 2.0370 | 3.1670 | 1.8896 | | 3.8181 | H6 | 3.1816 | 1.9701 | 1.0944 | 3.8181 | 3.8181 | |
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