Vibrational Frequencies calculated at MP2/6-311G*
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' |
3233 |
3072 |
14.99 |
|
|
|
2 |
A' |
3225 |
3065 |
4.98 |
|
|
|
3 |
A' |
3104 |
2950 |
28.99 |
|
|
|
4 |
A' |
3103 |
2948 |
0.53 |
|
|
|
5 |
A' |
1827 |
1736 |
199.14 |
|
|
|
6 |
A' |
1544 |
1467 |
9.14 |
|
|
|
7 |
A' |
1514 |
1439 |
20.67 |
|
|
|
8 |
A' |
1511 |
1436 |
11.85 |
|
|
|
9 |
A' |
1434 |
1363 |
71.95 |
|
|
|
10 |
A' |
1302 |
1238 |
333.76 |
|
|
|
11 |
A' |
1236 |
1175 |
1.02 |
|
|
|
12 |
A' |
1105 |
1050 |
68.56 |
|
|
|
13 |
A' |
1008 |
958 |
2.13 |
|
|
|
14 |
A' |
878 |
834 |
23.25 |
|
|
|
15 |
A' |
656 |
623 |
6.52 |
|
|
|
16 |
A' |
431 |
410 |
5.83 |
|
|
|
17 |
A' |
296 |
281 |
11.48 |
|
|
|
18 |
A" |
3197 |
3038 |
21.49 |
|
|
|
19 |
A" |
3188 |
3030 |
4.75 |
|
|
|
20 |
A" |
1529 |
1453 |
9.32 |
|
|
|
21 |
A" |
1513 |
1438 |
10.64 |
|
|
|
22 |
A" |
1206 |
1146 |
0.98 |
|
|
|
23 |
A" |
1084 |
1030 |
5.82 |
|
|
|
24 |
A" |
609 |
579 |
4.95 |
|
|
|
25 |
A" |
185 |
176 |
5.25 |
|
|
|
26 |
A" |
163 |
155 |
2.22 |
|
|
|
27 |
A" |
49 |
47 |
0.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20065.4 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 19068.2 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 MP2/6-311G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.136 |
1.463 |
0.000 |
C2 |
0.000 |
0.491 |
0.000 |
O3 |
-1.180 |
0.766 |
0.000 |
O4 |
0.484 |
-0.776 |
0.000 |
C5 |
-0.529 |
-1.775 |
0.000 |
H6 |
0.740 |
2.477 |
0.000 |
H7 |
1.761 |
1.311 |
0.882 |
H8 |
1.761 |
1.311 |
-0.882 |
H9 |
-0.013 |
-2.732 |
0.000 |
H10 |
-1.160 |
-1.683 |
0.886 |
H11 |
-1.160 |
-1.683 |
-0.886 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 | | 1.4948 | 2.4183 | 2.3317 | 3.6408 | 1.0885 | 1.0917 | 1.0917 | 4.3496 | 3.9940 | 3.9940 |
C2 | 1.4948 | | 1.2119 | 1.3561 | 2.3268 | 2.1197 | 2.1336 | 2.1336 | 3.2232 | 2.6186 | 2.6186 | O3 | 2.4183 | 1.2119 | | 2.2689 | 2.6231 | 2.5721 | 3.1187 | 3.1187 | 3.6882 | 2.6050 | 2.6050 | O4 | 2.3317 | 1.3561 | 2.2689 | | 1.4231 | 3.2631 | 2.6009 | 2.6009 | 2.0186 | 2.0762 | 2.0762 | C5 | 3.6408 | 2.3268 | 2.6231 | 1.4231 | | 4.4375 | 3.9432 | 3.9432 | 1.0880 | 1.0912 | 1.0912 | H6 | 1.0885 | 2.1197 | 2.5721 | 3.2631 | 4.4375 | | 1.7829 | 1.7829 | 5.2636 | 4.6588 | 4.6588 | H7 | 1.0917 | 2.1336 | 3.1187 | 2.6009 | 3.9432 | 1.7829 | | 1.7636 | 4.5028 | 4.1832 | 4.5414 | H8 | 1.0917 | 2.1336 | 3.1187 | 2.6009 | 3.9432 | 1.7829 | 1.7636 | | 4.5028 | 4.5414 | 4.1832 | H9 | 4.3496 | 3.2232 | 3.6882 | 2.0186 | 1.0880 | 5.2636 | 4.5028 | 4.5028 | | 1.7891 | 1.7891 | H10 | 3.9940 | 2.6186 | 2.6050 | 2.0762 | 1.0912 | 4.6588 | 4.1832 | 4.5414 | 1.7891 | | 1.7723 | H11 | 3.9940 | 2.6186 | 2.6050 | 2.0762 | 1.0912 | 4.6588 | 4.5414 | 4.1832 | 1.7891 | 1.7723 | |
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