Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -627.652496 |
Energy at 298.15K | -627.658275 |
Nuclear repulsion energy | 275.964442 |
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' | 3224 | 3107 | 1.45 | |||
2 | A' | 3198 | 3082 | 6.39 | |||
3 | A' | 3124 | 3010 | 4.61 | |||
4 | A' | 1659 | 1599 | 4.51 | |||
5 | A' | 1439 | 1387 | 21.71 | |||
6 | A' | 1294 | 1247 | 8.48 | |||
7 | A' | 1036 | 998 | 1.77 | |||
8 | A' | 1016 | 979 | 69.76 | |||
9 | A' | 949 | 915 | 1.32 | |||
10 | A' | 745 | 718 | 9.43 | |||
11 | A' | 676 | 651 | 65.95 | |||
12 | A' | 562 | 542 | 0.74 | |||
13 | A' | 449 | 433 | 1.98 | |||
14 | A' | 270 | 260 | 4.74 | |||
15 | A' | 194 | 187 | 4.54 | |||
16 | A' | 84 | 81 | 0.71 | |||
17 | A" | 3224 | 3106 | 3.93 | |||
18 | A" | 3196 | 3080 | 4.33 | |||
19 | A" | 3124 | 3010 | 7.11 | |||
20 | A" | 1652 | 1592 | 12.17 | |||
21 | A" | 1436 | 1384 | 1.41 | |||
22 | A" | 1274 | 1228 | 34.41 | |||
23 | A" | 1026 | 989 | 0.03 | |||
24 | A" | 1011 | 975 | 54.13 | |||
25 | A" | 947 | 913 | 3.60 | |||
26 | A" | 586 | 565 | 16.51 | |||
27 | A" | 564 | 543 | 0.07 | |||
28 | A" | 429 | 413 | 2.02 | |||
29 | A" | 233 | 225 | 13.11 | |||
30 | A" | 139 | 134 | 0.54 |
A | B | C |
---|---|---|
0.14282 | 0.07006 | 0.06310 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.605 | -0.617 | 0.000 |
O2 | 1.377 | 0.920 | 0.000 |
C3 | -0.649 | -0.505 | 1.420 |
C4 | -0.649 | -0.505 | -1.420 |
C5 | -0.649 | 0.594 | 2.192 |
C6 | -0.649 | 0.594 | -2.192 |
H7 | -1.280 | -1.389 | 1.522 |
H8 | -1.280 | -1.389 | -1.522 |
H9 | -1.331 | 0.700 | 3.038 |
H10 | -1.331 | 0.700 | -3.038 |
H11 | 0.049 | 1.409 | 1.978 |
H12 | 0.049 | 1.409 | -1.978 |
S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.7195 | 1.8981 | 1.8981 | 2.8007 | 2.8007 | 2.5432 | 2.5432 | 3.8359 | 3.8359 | 2.8858 | 2.8858 | O2 | 1.7195 | 2.8551 | 2.8551 | 3.0024 | 3.0024 | 3.8350 | 3.8350 | 4.0757 | 4.0757 | 2.4323 | 2.4323 | C3 | 1.8981 | 2.8551 | 2.8401 | 1.3431 | 3.7755 | 1.0908 | 3.1364 | 2.1296 | 4.6683 | 2.1128 | 3.9624 | C4 | 1.8981 | 2.8551 | 2.8401 | 3.7755 | 1.3431 | 3.1364 | 1.0908 | 4.6683 | 2.1296 | 3.9624 | 2.1128 | C5 | 2.8007 | 3.0024 | 1.3431 | 3.7755 | 4.3837 | 2.1862 | 4.2575 | 1.0921 | 5.2754 | 1.0942 | 4.3060 | C6 | 2.8007 | 3.0024 | 3.7755 | 1.3431 | 4.3837 | 4.2575 | 2.1862 | 5.2754 | 1.0921 | 4.3060 | 1.0942 | H7 | 2.5432 | 3.8350 | 1.0908 | 3.1364 | 2.1862 | 4.2575 | 3.0447 | 2.5816 | 5.0165 | 3.1313 | 4.6745 | H8 | 2.5432 | 3.8350 | 3.1364 | 1.0908 | 4.2575 | 2.1862 | 3.0447 | 5.0165 | 2.5816 | 4.6745 | 3.1313 | H9 | 3.8359 | 4.0757 | 2.1296 | 4.6683 | 1.0921 | 5.2754 | 2.5816 | 5.0165 | 6.0765 | 1.8792 | 5.2510 | H10 | 3.8359 | 4.0757 | 4.6683 | 2.1296 | 5.2754 | 1.0921 | 5.0165 | 2.5816 | 6.0765 | 5.2510 | 1.8792 | H11 | 2.8858 | 2.4323 | 2.1128 | 3.9624 | 1.0942 | 4.3060 | 3.1313 | 4.6745 | 1.8792 | 5.2510 | 3.9565 | H12 | 2.8858 | 2.4323 | 3.9624 | 2.1128 | 4.3060 | 1.0942 | 4.6745 | 3.1313 | 5.2510 | 1.8792 | 3.9565 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | C5 | 118.557 | S1 | C3 | H7 | 113.864 | |
S1 | C4 | C6 | 118.557 | S1 | C4 | H8 | 113.864 | |
O2 | S1 | C3 | 104.118 | O2 | S1 | C4 | 104.118 | |
C3 | S1 | C4 | 96.861 | C3 | C5 | H9 | 121.637 | |
C3 | C5 | H11 | 119.841 | C4 | C6 | H10 | 121.637 | |
C4 | C6 | H12 | 119.841 | C5 | C3 | H7 | 127.553 | |
C6 | C4 | H8 | 127.553 | H9 | C5 | H11 | 118.522 | |
H10 | C6 | H12 | 118.522 |