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S1C2
Vibrational Frequencies calculated at CCSD(T)/6-31+G**
Geometric Data calculated at CCSD(T)/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD(T)/6-31+G**
| | hartrees |
| Energy at 0K | -553.191271 |
| Energy at 298.15K | -553.196701 |
| HF Energy | -552.434374 |
| Nuclear repulsion energy | 201.289584 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD(T)/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 |
3302 |
3169 |
|
|
|
|
| 2 |
A |
3298 |
3165 |
|
|
|
|
| 3 |
A |
3230 |
3099 |
|
|
|
|
| 4 |
A |
3216 |
3086 |
|
|
|
|
| 5 |
A |
3206 |
3076 |
|
|
|
|
| 6 |
A |
3198 |
3068 |
|
|
|
|
| 7 |
A |
1661 |
1593 |
|
|
|
|
| 8 |
A |
1651 |
1584 |
|
|
|
|
| 9 |
A |
1450 |
1391 |
|
|
|
|
| 10 |
A |
1445 |
1386 |
|
|
|
|
| 11 |
A |
1325 |
1271 |
|
|
|
|
| 12 |
A |
1320 |
1267 |
|
|
|
|
| 13 |
A |
1078 |
1035 |
|
|
|
|
| 14 |
A |
1053 |
1010 |
|
|
|
|
| 15 |
A |
987 |
947 |
|
|
|
|
| 16 |
A |
978 |
938 |
|
|
|
|
| 17 |
A |
900 |
863 |
|
|
|
|
| 18 |
A |
863 |
828 |
|
|
|
|
| 19 |
A |
754 |
724 |
|
|
|
|
| 20 |
A |
705 |
676 |
|
|
|
|
| 21 |
A |
625 |
600 |
|
|
|
|
| 22 |
A |
592 |
568 |
|
|
|
|
| 23 |
A |
458 |
439 |
|
|
|
|
| 24 |
A |
372 |
357 |
|
|
|
|
| 25 |
A |
225 |
216 |
|
|
|
|
| 26 |
A |
137 |
131 |
|
|
|
|
| 27 |
A |
92 |
88 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19057.9 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 18287.9 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 CCSD(T)/6-31+G**
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.010 |
-1.001 |
0.002 |
| C2 |
1.078 |
0.355 |
0.395 |
| C3 |
-1.561 |
-0.188 |
-0.036 |
| C4 |
2.247 |
0.573 |
-0.236 |
| C5 |
-1.799 |
1.136 |
-0.122 |
| H6 |
0.773 |
0.960 |
1.245 |
| H7 |
-2.384 |
-0.894 |
0.022 |
| H8 |
2.921 |
1.348 |
0.108 |
| H9 |
2.554 |
-0.020 |
-1.090 |
| H10 |
-1.005 |
1.868 |
-0.205 |
| H11 |
-2.819 |
1.501 |
-0.117 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 | | 1.7709 | 1.7700 | 2.7455 | 2.8032 | 2.4438 | 2.3967 | 3.7425 | 2.9365 | 3.0508 | 3.7788 |
C2 | 1.7709 | | 2.7292 | 1.3463 | 3.0261 | 1.0865 | 3.6994 | 2.1132 | 2.1270 | 2.6440 | 4.0944 | C3 | 1.7700 | 2.7292 | | 3.8887 | 1.3479 | 2.8991 | 1.0854 | 4.7407 | 4.2508 | 2.1364 | 2.1071 | C4 | 2.7455 | 1.3463 | 3.8887 | | 4.0871 | 2.1257 | 4.8645 | 1.0837 | 1.0837 | 3.5012 | 5.1520 | C5 | 2.8032 | 3.0261 | 1.3479 | 4.0871 | | 2.9175 | 2.1171 | 4.7309 | 4.6066 | 1.0830 | 1.0831 | H6 | 2.4438 | 1.0865 | 2.8991 | 2.1257 | 2.9175 | | 3.8590 | 2.4621 | 3.0960 | 2.4672 | 3.8789 | H7 | 2.3967 | 3.6994 | 1.0854 | 4.8645 | 2.1171 | 3.8590 | | 5.7600 | 5.1359 | 3.0948 | 2.4374 | H8 | 3.7425 | 2.1132 | 4.7407 | 1.0837 | 4.7309 | 2.4621 | 5.7600 | | 1.8555 | 3.9733 | 5.7468 | H9 | 2.9365 | 2.1270 | 4.2508 | 1.0837 | 4.6066 | 3.0960 | 5.1359 | 1.8555 | | 4.1248 | 5.6679 | H10 | 3.0508 | 2.6440 | 2.1364 | 3.5012 | 1.0830 | 2.4672 | 3.0948 | 3.9733 | 4.1248 | | 1.8526 | H11 | 3.7788 | 4.0944 | 2.1071 | 5.1520 | 1.0831 | 3.8789 | 2.4374 | 5.7468 | 5.6679 | 1.8526 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
C2 |
C4 |
122.884 |
|
S1 |
C2 |
H6 |
115.480 |
| S1 |
C3 |
C5 |
127.558 |
|
S1 |
C3 |
H7 |
111.900 |
| C2 |
S1 |
C3 |
100.849 |
|
C2 |
C4 |
H8 |
120.440 |
| C2 |
C4 |
H9 |
121.793 |
|
C3 |
C5 |
H10 |
122.634 |
| C3 |
C5 |
H11 |
119.779 |
|
C4 |
C2 |
H6 |
121.432 |
| C5 |
C3 |
H7 |
120.542 |
|
H8 |
C4 |
H9 |
117.764 |
| H10 |
C5 |
H11 |
117.585 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability