Vibrational Frequencies calculated at PBE1PBE/cc-pVTZ
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' |
3277 |
3149 |
2.21 |
|
|
|
2 |
A' |
3169 |
3045 |
5.60 |
|
|
|
3 |
A' |
3159 |
3036 |
2.24 |
|
|
|
4 |
A' |
3051 |
2932 |
2.50 |
|
|
|
5 |
A' |
1632 |
1568 |
72.61 |
|
|
|
6 |
A' |
1468 |
1411 |
20.93 |
|
|
|
7 |
A' |
1451 |
1394 |
32.98 |
|
|
|
8 |
A' |
1386 |
1332 |
36.23 |
|
|
|
9 |
A' |
1277 |
1228 |
44.93 |
|
|
|
10 |
A' |
1064 |
1023 |
4.28 |
|
|
|
11 |
A' |
925 |
889 |
4.27 |
|
|
|
12 |
A' |
834 |
801 |
2.90 |
|
|
|
13 |
A' |
526 |
506 |
14.76 |
|
|
|
14 |
A' |
381 |
366 |
2.40 |
|
|
|
15 |
A" |
3117 |
2996 |
7.44 |
|
|
|
16 |
A" |
1469 |
1412 |
9.03 |
|
|
|
17 |
A" |
1022 |
982 |
6.03 |
|
|
|
18 |
A" |
752 |
722 |
26.86 |
|
|
|
19 |
A" |
508 |
488 |
1.25 |
|
|
|
20 |
A" |
359 |
345 |
0.07 |
|
|
|
21 |
A" |
66 |
64 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15445.7 cm
-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 14843.3 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 PBE1PBE/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.146 |
0.000 |
O2 |
0.451 |
1.287 |
0.000 |
C3 |
-1.419 |
-0.072 |
0.000 |
C4 |
0.907 |
-1.060 |
0.000 |
H5 |
-2.072 |
0.790 |
0.000 |
H6 |
-1.847 |
-1.067 |
0.000 |
H7 |
1.945 |
-0.736 |
0.000 |
H8 |
0.719 |
-1.681 |
0.879 |
H9 |
0.719 |
-1.681 |
-0.879 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 | | 1.2274 | 1.4352 | 1.5087 | 2.1701 | 2.2096 | 2.1357 | 2.1511 | 2.1511 |
O2 | 1.2274 | | 2.3114 | 2.3912 | 2.5717 | 3.2898 | 2.5154 | 3.1076 | 3.1076 | C3 | 1.4352 | 2.3114 | | 2.5265 | 1.0820 | 1.0830 | 3.4286 | 2.8160 | 2.8160 | C4 | 1.5087 | 2.3912 | 2.5265 | | 3.5068 | 2.7542 | 1.0877 | 1.0928 | 1.0928 | H5 | 2.1701 | 2.5717 | 1.0820 | 3.5068 | | 1.8701 | 4.2975 | 3.8301 | 3.8301 | H6 | 2.2096 | 3.2898 | 1.0830 | 2.7542 | 1.8701 | | 3.8069 | 2.7812 | 2.7812 | H7 | 2.1357 | 2.5154 | 3.4286 | 1.0877 | 4.2975 | 3.8069 | | 1.7807 | 1.7807 | H8 | 2.1511 | 3.1076 | 2.8160 | 1.0928 | 3.8301 | 2.7812 | 1.7807 | | 1.7582 | H9 | 2.1511 | 3.1076 | 2.8160 | 1.0928 | 3.8301 | 2.7812 | 1.7807 | 1.7582 | |
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