Vibrational Frequencies calculated at MP2/CEP-31G*
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 |
3204 |
3042 |
15.33 |
|
|
|
2 |
A |
3195 |
3033 |
15.10 |
|
|
|
3 |
A |
3191 |
3029 |
45.24 |
|
|
|
4 |
A |
3188 |
3027 |
19.62 |
|
|
|
5 |
A |
3179 |
3018 |
39.20 |
|
|
|
6 |
A |
3171 |
3011 |
21.98 |
|
|
|
7 |
A |
3108 |
2951 |
23.05 |
|
|
|
8 |
A |
3087 |
2931 |
39.22 |
|
|
|
9 |
A |
3080 |
2925 |
30.49 |
|
|
|
10 |
A |
3078 |
2922 |
28.69 |
|
|
|
11 |
A |
1535 |
1457 |
10.52 |
|
|
|
12 |
A |
1525 |
1448 |
4.45 |
|
|
|
13 |
A |
1516 |
1440 |
10.10 |
|
|
|
14 |
A |
1514 |
1437 |
2.11 |
|
|
|
15 |
A |
1505 |
1429 |
2.56 |
|
|
|
16 |
A |
1491 |
1415 |
10.87 |
|
|
|
17 |
A |
1448 |
1375 |
6.56 |
|
|
|
18 |
A |
1436 |
1363 |
7.04 |
|
|
|
19 |
A |
1401 |
1330 |
3.27 |
|
|
|
20 |
A |
1362 |
1293 |
0.95 |
|
|
|
21 |
A |
1316 |
1250 |
34.66 |
|
|
|
22 |
A |
1209 |
1147 |
9.46 |
|
|
|
23 |
A |
1167 |
1108 |
1.14 |
|
|
|
24 |
A |
1103 |
1048 |
4.85 |
|
|
|
25 |
A |
1004 |
954 |
9.23 |
|
|
|
26 |
A |
995 |
945 |
4.89 |
|
|
|
27 |
A |
983 |
933 |
0.78 |
|
|
|
28 |
A |
946 |
898 |
1.63 |
|
|
|
29 |
A |
926 |
879 |
1.01 |
|
|
|
30 |
A |
763 |
724 |
1.12 |
|
|
|
31 |
A |
672 |
638 |
1.62 |
|
|
|
32 |
A |
426 |
405 |
0.69 |
|
|
|
33 |
A |
351 |
333 |
0.46 |
|
|
|
34 |
A |
337 |
320 |
0.31 |
|
|
|
35 |
A |
267 |
253 |
0.06 |
|
|
|
36 |
A |
239 |
227 |
0.05 |
|
|
|
37 |
A |
213 |
203 |
0.56 |
|
|
|
38 |
A |
157 |
149 |
0.78 |
|
|
|
39 |
A |
61 |
58 |
2.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 29674.3 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 28172.8 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/CEP-31G*
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
2.086 |
0.372 |
0.296 |
S2 |
0.762 |
-0.727 |
-0.320 |
C3 |
-0.712 |
0.125 |
0.373 |
C4 |
-0.952 |
1.508 |
-0.268 |
C5 |
-1.925 |
-0.807 |
0.160 |
H6 |
3.041 |
-0.148 |
0.116 |
H7 |
2.104 |
1.339 |
-0.235 |
H8 |
1.974 |
0.543 |
1.381 |
H9 |
-0.539 |
0.246 |
1.460 |
H10 |
-0.094 |
2.186 |
-0.115 |
H11 |
-1.770 |
-1.781 |
0.654 |
H12 |
-1.121 |
1.400 |
-1.354 |
H13 |
-1.844 |
1.982 |
0.184 |
H14 |
-2.834 |
-0.338 |
0.580 |
H15 |
-2.094 |
-0.982 |
-0.918 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 | | 1.8277 | 2.8097 | 3.2917 | 4.1828 | 1.1026 | 1.1024 | 1.1039 | 2.8740 | 2.8655 | 4.4311 | 3.7498 | 4.2483 | 4.9788 | 4.5587 |
S2 | 1.8277 | | 1.8386 | 2.8177 | 2.7309 | 2.3910 | 2.4647 | 2.4440 | 2.4101 | 3.0436 | 2.9106 | 3.0236 | 3.7934 | 3.7274 | 2.9297 | C3 | 2.8097 | 1.8386 | | 1.5437 | 1.5444 | 3.7715 | 3.1257 | 2.8986 | 1.1070 | 2.2064 | 2.1981 | 2.1858 | 2.1834 | 2.1817 | 2.1920 | C4 | 3.2917 | 2.8177 | 1.5437 | | 2.5473 | 4.3398 | 3.0603 | 3.4941 | 2.1795 | 1.1035 | 3.5128 | 1.1045 | 1.1071 | 2.7697 | 2.8159 | C5 | 4.1828 | 2.7309 | 1.5444 | 2.5473 | | 5.0095 | 4.5812 | 4.3026 | 2.1728 | 3.5189 | 1.1036 | 2.7941 | 2.7902 | 1.1055 | 1.1050 | H6 | 1.1026 | 2.3910 | 3.7715 | 4.3398 | 5.0095 | | 1.7925 | 1.7933 | 3.8439 | 3.9157 | 5.1089 | 4.6776 | 5.3299 | 5.8960 | 5.3042 | H7 | 1.1024 | 2.4647 | 3.1257 | 3.0603 | 4.5812 | 1.7925 | | 1.8054 | 3.3239 | 2.3586 | 5.0525 | 3.4138 | 4.0217 | 5.2777 | 4.8450 | H8 | 1.1039 | 2.4440 | 2.8986 | 3.4941 | 4.3026 | 1.7933 | 1.8054 | | 2.5312 | 3.0355 | 4.4662 | 4.2178 | 4.2518 | 4.9527 | 4.9152 | H9 | 2.8740 | 2.4101 | 1.1070 | 2.1795 | 2.1728 | 3.8439 | 3.3239 | 2.5312 | | 2.5383 | 2.5053 | 3.0968 | 2.5190 | 2.5264 | 3.0958 | H10 | 2.8655 | 3.0436 | 2.2064 | 1.1035 | 3.5189 | 3.9157 | 2.3586 | 3.0355 | 2.5383 | | 4.3747 | 1.7905 | 1.7869 | 3.7895 | 3.8314 | H11 | 4.4311 | 2.9106 | 2.1981 | 3.5128 | 1.1036 | 5.1089 | 5.0525 | 4.4662 | 2.5053 | 4.3747 | | 3.8174 | 3.7933 | 1.7941 | 1.7931 | H12 | 3.7498 | 3.0236 | 2.1858 | 1.1045 | 2.7941 | 4.6776 | 3.4138 | 4.2178 | 3.0968 | 1.7905 | 3.8174 | | 1.7971 | 3.1140 | 2.6097 | H13 | 4.2483 | 3.7934 | 2.1834 | 1.1071 | 2.7902 | 5.3299 | 4.0217 | 4.2518 | 2.5190 | 1.7869 | 3.7933 | 1.7971 | | 2.5536 | 3.1725 | H14 | 4.9788 | 3.7274 | 2.1817 | 2.7697 | 1.1055 | 5.8960 | 5.2777 | 4.9527 | 2.5264 | 3.7895 | 1.7941 | 3.1140 | 2.5536 | | 1.7906 | H15 | 4.5587 | 2.9297 | 2.1920 | 2.8159 | 1.1050 | 5.3042 | 4.8450 | 4.9152 | 3.0958 | 3.8314 | 1.7931 | 2.6097 | 3.1725 | 1.7906 | |
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