Vibrational Frequencies calculated at PBEPBE/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 |
3042 |
3021 |
25.86 |
|
|
|
2 |
A |
3036 |
3015 |
28.55 |
|
|
|
3 |
A |
3031 |
3010 |
47.76 |
|
|
|
4 |
A |
3026 |
3005 |
12.81 |
|
|
|
5 |
A |
3023 |
3002 |
6.32 |
|
|
|
6 |
A |
2973 |
2953 |
33.33 |
|
|
|
7 |
A |
2961 |
2941 |
19.29 |
|
|
|
8 |
A |
2958 |
2937 |
21.46 |
|
|
|
9 |
A |
2944 |
2923 |
3.21 |
|
|
|
10 |
A |
2623 |
2604 |
4.47 |
|
|
|
11 |
A |
1456 |
1445 |
9.34 |
|
|
|
12 |
A |
1452 |
1442 |
9.41 |
|
|
|
13 |
A |
1442 |
1432 |
3.88 |
|
|
|
14 |
A |
1434 |
1424 |
0.53 |
|
|
|
15 |
A |
1423 |
1413 |
3.27 |
|
|
|
16 |
A |
1368 |
1358 |
8.20 |
|
|
|
17 |
A |
1349 |
1339 |
8.06 |
|
|
|
18 |
A |
1321 |
1312 |
2.24 |
|
|
|
19 |
A |
1304 |
1295 |
0.47 |
|
|
|
20 |
A |
1223 |
1215 |
16.64 |
|
|
|
21 |
A |
1194 |
1186 |
4.48 |
|
|
|
22 |
A |
1158 |
1150 |
5.42 |
|
|
|
23 |
A |
1110 |
1103 |
2.87 |
|
|
|
24 |
A |
1045 |
1037 |
2.86 |
|
|
|
25 |
A |
948 |
941 |
1.53 |
|
|
|
26 |
A |
939 |
932 |
1.03 |
|
|
|
27 |
A |
903 |
897 |
1.80 |
|
|
|
28 |
A |
873 |
867 |
1.35 |
|
|
|
29 |
A |
848 |
842 |
2.38 |
|
|
|
30 |
A |
776 |
771 |
3.00 |
|
|
|
31 |
A |
709 |
704 |
1.52 |
|
|
|
32 |
A |
408 |
406 |
0.12 |
|
|
|
33 |
A |
376 |
374 |
0.88 |
|
|
|
34 |
A |
325 |
322 |
0.10 |
|
|
|
35 |
A |
239 |
237 |
0.18 |
|
|
|
36 |
A |
215 |
213 |
0.06 |
|
|
|
37 |
A |
195 |
193 |
1.77 |
|
|
|
38 |
A |
162 |
161 |
9.67 |
|
|
|
39 |
A |
84 |
83 |
6.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27945.6 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 27752.7 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 PBEPBE/cc-pVTZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.998 |
1.453 |
0.166 |
H2 |
0.087 |
2.033 |
-0.034 |
H3 |
1.179 |
1.482 |
1.252 |
H4 |
1.838 |
1.961 |
-0.328 |
S5 |
-1.906 |
0.065 |
-0.126 |
H6 |
-2.703 |
-0.876 |
0.437 |
C7 |
2.168 |
-0.774 |
-0.062 |
H8 |
2.103 |
-1.805 |
-0.440 |
H9 |
3.023 |
-0.288 |
-0.554 |
H10 |
2.388 |
-0.822 |
1.016 |
C11 |
-0.304 |
-0.728 |
0.330 |
H12 |
-0.329 |
-1.772 |
-0.011 |
H13 |
-0.196 |
-0.717 |
1.424 |
C14 |
0.874 |
0.006 |
-0.322 |
H15 |
0.693 |
0.021 |
-1.411 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
S5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
C1 | | 1.0985 | 1.1013 | 1.0991 | 3.2320 | 4.3806 | 2.5265 | 3.4934 | 2.7660 | 2.7982 | 2.5454 | 3.4913 | 2.7783 | 1.5320 | 2.1520 |
H2 | 1.0985 | | 1.7754 | 1.7775 | 2.8023 | 4.0573 | 3.4949 | 4.3544 | 3.7786 | 3.8142 | 2.8123 | 3.8272 | 3.1260 | 2.1930 | 2.5121 | H3 | 1.1013 | 1.7754 | | 1.7776 | 3.6642 | 4.6142 | 2.7922 | 3.8104 | 3.1293 | 2.6124 | 2.8167 | 3.8017 | 2.5994 | 2.1791 | 3.0760 | H4 | 1.0991 | 1.7775 | 1.7776 | | 4.2019 | 5.4082 | 2.7677 | 3.7767 | 2.5518 | 3.1386 | 3.5001 | 4.3273 | 3.7921 | 2.1794 | 2.4995 | S5 | 3.2320 | 2.8023 | 3.6642 | 4.2019 | | 1.3549 | 4.1605 | 4.4353 | 4.9602 | 4.5309 | 1.8455 | 2.4240 | 2.4377 | 2.7876 | 2.8998 | H6 | 4.3806 | 4.0573 | 4.6142 | 5.4082 | 1.3549 | | 4.8972 | 4.9727 | 5.8400 | 5.1234 | 2.4059 | 2.5765 | 2.6991 | 3.7608 | 3.9682 | C7 | 2.5265 | 3.4949 | 2.7922 | 2.7677 | 4.1605 | 4.8972 | | 1.0995 | 1.0992 | 1.1011 | 2.5030 | 2.6890 | 2.7931 | 1.5338 | 2.1511 | H8 | 3.4934 | 4.3544 | 3.8104 | 3.7767 | 4.4353 | 4.9727 | 1.0995 | | 1.7774 | 1.7791 | 2.7467 | 2.4696 | 3.1533 | 2.1924 | 2.5032 | H9 | 2.7660 | 3.7786 | 3.1293 | 2.5518 | 4.9602 | 5.8400 | 1.0992 | 1.7774 | | 1.7751 | 3.4697 | 3.7050 | 3.8021 | 2.1815 | 2.5017 | H10 | 2.7982 | 3.8142 | 2.6124 | 3.1386 | 4.5309 | 5.1234 | 1.1011 | 1.7791 | 1.7751 | | 2.7789 | 3.0551 | 2.6177 | 2.1836 | 3.0774 | C11 | 2.5454 | 2.8123 | 2.8167 | 3.5001 | 1.8455 | 2.4059 | 2.5030 | 2.7467 | 3.4697 | 2.7789 | | 1.0978 | 1.1001 | 1.5332 | 2.1410 | H12 | 3.4913 | 3.8272 | 3.8017 | 4.3273 | 2.4240 | 2.5765 | 2.6890 | 2.4696 | 3.7050 | 3.0551 | 1.0978 | | 1.7858 | 2.1688 | 2.4933 | H13 | 2.7783 | 3.1260 | 2.5994 | 3.7921 | 2.4377 | 2.6991 | 2.7931 | 3.1533 | 3.8021 | 2.6177 | 1.1001 | 1.7858 | | 2.1721 | 3.0616 | C14 | 1.5320 | 2.1930 | 2.1791 | 2.1794 | 2.7876 | 3.7608 | 1.5338 | 2.1924 | 2.1815 | 2.1836 | 1.5332 | 2.1688 | 2.1721 | | 1.1036 | H15 | 2.1520 | 2.5121 | 3.0760 | 2.4995 | 2.8998 | 3.9682 | 2.1511 | 2.5032 | 2.5017 | 3.0774 | 2.1410 | 2.4933 | 3.0616 | 1.1036 | |
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