Vibrational Frequencies calculated at HSEh1PBE/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' |
3271 |
3123 |
13.83 |
|
|
|
2 |
A' |
3183 |
3039 |
2.45 |
|
|
|
3 |
A' |
3168 |
3025 |
16.34 |
|
|
|
4 |
A' |
3148 |
3006 |
21.00 |
|
|
|
5 |
A' |
3066 |
2927 |
26.18 |
|
|
|
6 |
A' |
3060 |
2922 |
28.56 |
|
|
|
7 |
A' |
3038 |
2901 |
27.54 |
|
|
|
8 |
A' |
1734 |
1655 |
29.27 |
|
|
|
9 |
A' |
1506 |
1438 |
3.93 |
|
|
|
10 |
A' |
1490 |
1422 |
3.30 |
|
|
|
11 |
A' |
1464 |
1397 |
12.89 |
|
|
|
12 |
A' |
1452 |
1386 |
6.01 |
|
|
|
13 |
A' |
1415 |
1351 |
6.16 |
|
|
|
14 |
A' |
1333 |
1273 |
4.76 |
|
|
|
15 |
A' |
1324 |
1264 |
4.75 |
|
|
|
16 |
A' |
1289 |
1231 |
37.72 |
|
|
|
17 |
A' |
1095 |
1046 |
3.33 |
|
|
|
18 |
A' |
1074 |
1025 |
3.17 |
|
|
|
19 |
A' |
1011 |
966 |
4.86 |
|
|
|
20 |
A' |
953 |
910 |
3.21 |
|
|
|
21 |
A' |
772 |
738 |
3.79 |
|
|
|
22 |
A' |
712 |
680 |
0.86 |
|
|
|
23 |
A' |
508 |
485 |
0.22 |
|
|
|
24 |
A' |
337 |
321 |
0.82 |
|
|
|
25 |
A' |
243 |
232 |
0.19 |
|
|
|
26 |
A' |
123 |
117 |
0.22 |
|
|
|
27 |
A" |
3155 |
3012 |
22.65 |
|
|
|
28 |
A" |
3110 |
2970 |
6.28 |
|
|
|
29 |
A" |
3079 |
2939 |
10.54 |
|
|
|
30 |
A" |
1495 |
1427 |
11.32 |
|
|
|
31 |
A" |
1267 |
1210 |
0.00 |
|
|
|
32 |
A" |
1176 |
1123 |
2.22 |
|
|
|
33 |
A" |
1053 |
1006 |
0.00 |
|
|
|
34 |
A" |
1020 |
974 |
15.09 |
|
|
|
35 |
A" |
951 |
908 |
47.92 |
|
|
|
36 |
A" |
919 |
878 |
3.51 |
|
|
|
37 |
A" |
795 |
759 |
4.25 |
|
|
|
38 |
A" |
552 |
527 |
16.97 |
|
|
|
39 |
A" |
250 |
238 |
0.07 |
|
|
|
40 |
A" |
146 |
139 |
0.73 |
|
|
|
41 |
A" |
62 |
59 |
0.18 |
|
|
|
42 |
A" |
29 |
28 |
1.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 30412.1 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 29037.5 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 HSEh1PBE/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
-3.775 |
-1.164 |
0.000 |
H2 |
-2.665 |
0.250 |
0.000 |
C3 |
-2.802 |
-0.785 |
0.000 |
H4 |
-1.966 |
-2.649 |
0.000 |
C5 |
-1.760 |
-1.622 |
0.000 |
H6 |
0.147 |
-1.656 |
0.893 |
H7 |
0.147 |
-1.656 |
-0.893 |
C8 |
-0.330 |
-1.234 |
0.000 |
S9 |
0.000 |
0.550 |
0.000 |
H10 |
2.133 |
-0.106 |
0.893 |
H11 |
2.133 |
-0.106 |
-0.893 |
C12 |
1.809 |
0.435 |
0.000 |
H13 |
3.520 |
1.756 |
0.000 |
H14 |
2.117 |
2.381 |
-0.894 |
H15 |
2.117 |
2.381 |
0.894 |
C16 |
2.431 |
1.834 |
0.000 |
Atom - Atom Distances (Å)
|
H1 |
H2 |
C3 |
H4 |
C5 |
H6 |
H7 |
C8 |
S9 |
H10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
H1 | | 1.7980 | 1.0450 | 2.3409 | 2.0672 | 4.0530 | 4.0530 | 3.4461 | 4.1465 | 6.0682 | 6.0682 | 5.8087 | 7.8581 | 6.9342 | 6.9342 | 6.8931 |
H2 | 1.7980 | | 1.0441 | 2.9828 | 2.0803 | 3.5134 | 3.5134 | 2.7673 | 2.6823 | 4.8936 | 4.8936 | 4.4781 | 6.3660 | 5.3110 | 5.3110 | 5.3373 | C3 | 1.0450 | 1.0441 | | 2.0431 | 1.3369 | 3.2020 | 3.2020 | 2.5121 | 3.1036 | 5.0602 | 5.0602 | 4.7691 | 6.8131 | 5.9170 | 5.9170 | 5.8518 | H4 | 2.3409 | 2.9828 | 2.0431 | | 1.0473 | 2.4995 | 2.4995 | 2.1631 | 3.7553 | 4.9053 | 4.9053 | 4.8744 | 7.0358 | 6.5397 | 6.5397 | 6.2799 | C5 | 2.0672 | 2.0803 | 1.3369 | 1.0473 | | 2.1057 | 2.1057 | 1.4815 | 2.7959 | 4.2716 | 4.2716 | 4.1190 | 6.2681 | 5.6437 | 5.6437 | 5.4325 | H6 | 4.0530 | 3.5134 | 3.2020 | 2.4995 | 2.1057 | | 1.7851 | 1.0968 | 2.3850 | 2.5189 | 3.0874 | 2.8161 | 4.8804 | 4.8343 | 4.4921 | 4.2660 | H7 | 4.0530 | 3.5134 | 3.2020 | 2.4995 | 2.1057 | 1.7851 | | 1.0968 | 2.3850 | 3.0874 | 2.5189 | 2.8161 | 4.8804 | 4.4921 | 4.8343 | 4.2660 | C8 | 3.4461 | 2.7673 | 2.5121 | 2.1631 | 1.4815 | 1.0968 | 1.0968 | | 1.8146 | 2.8520 | 2.8520 | 2.7128 | 4.8748 | 4.4556 | 4.4556 | 4.1278 | S9 | 4.1465 | 2.6823 | 3.1036 | 3.7553 | 2.7959 | 2.3850 | 2.3850 | 1.8146 | | 2.4035 | 2.4035 | 1.8125 | 3.7207 | 2.9377 | 2.9377 | 2.7495 | H10 | 6.0682 | 4.8936 | 5.0602 | 4.9053 | 4.2716 | 2.5189 | 3.0874 | 2.8520 | 2.4035 | | 1.7853 | 1.0930 | 2.4881 | 3.0625 | 2.4873 | 2.1568 | H11 | 6.0682 | 4.8936 | 5.0602 | 4.9053 | 4.2716 | 3.0874 | 2.5189 | 2.8520 | 2.4035 | 1.7853 | | 1.0930 | 2.4881 | 2.4873 | 3.0625 | 2.1568 | C12 | 5.8087 | 4.4781 | 4.7691 | 4.8744 | 4.1190 | 2.8161 | 2.8161 | 2.7128 | 1.8125 | 1.0930 | 1.0930 | | 2.1620 | 2.1637 | 2.1637 | 1.5316 | H13 | 7.8581 | 6.3660 | 6.8131 | 7.0358 | 6.2681 | 4.8804 | 4.8804 | 4.8748 | 3.7207 | 2.4881 | 2.4881 | 2.1620 | | 1.7772 | 1.7772 | 1.0912 | H14 | 6.9342 | 5.3110 | 5.9170 | 6.5397 | 5.6437 | 4.8343 | 4.4921 | 4.4556 | 2.9377 | 3.0625 | 2.4873 | 2.1637 | 1.7772 | | 1.7882 | 1.0943 | H15 | 6.9342 | 5.3110 | 5.9170 | 6.5397 | 5.6437 | 4.4921 | 4.8343 | 4.4556 | 2.9377 | 2.4873 | 3.0625 | 2.1637 | 1.7772 | 1.7882 | | 1.0943 | C16 | 6.8931 | 5.3373 | 5.8518 | 6.2799 | 5.4325 | 4.2660 | 4.2660 | 4.1278 | 2.7495 | 2.1568 | 2.1568 | 1.5316 | 1.0912 | 1.0943 | 1.0943 | |
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