Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -624.548530 |
Energy at 298.15K | -624.554616 |
Nuclear repulsion energy | 280.335659 |
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' | 3228 | 3129 | 1.02 | |||
2 | A' | 3205 | 3106 | 1.79 | |||
3 | A' | 3101 | 3005 | 6.70 | |||
4 | A' | 1656 | 1605 | 9.03 | |||
5 | A' | 1451 | 1407 | 29.87 | |||
6 | A' | 1285 | 1245 | 11.80 | |||
7 | A' | 1052 | 1020 | 58.34 | |||
8 | A' | 1021 | 989 | 0.19 | |||
9 | A' | 971 | 941 | 1.27 | |||
10 | A' | 791 | 766 | 10.99 | |||
11 | A' | 689 | 668 | 69.77 | |||
12 | A' | 539 | 522 | 1.03 | |||
13 | A' | 479 | 464 | 3.66 | |||
14 | A' | 308 | 299 | 5.37 | |||
15 | A' | 229 | 222 | 2.43 | |||
16 | A' | 103 | 100 | 0.38 | |||
17 | A" | 3227 | 3128 | 3.78 | |||
18 | A" | 3204 | 3105 | 0.61 | |||
19 | A" | 3099 | 3004 | 11.31 | |||
20 | A" | 1649 | 1599 | 16.69 | |||
21 | A" | 1447 | 1403 | 4.13 | |||
22 | A" | 1265 | 1227 | 38.83 | |||
23 | A" | 1047 | 1014 | 45.71 | |||
24 | A" | 1013 | 982 | 10.50 | |||
25 | A" | 969 | 939 | 3.17 | |||
26 | A" | 606 | 587 | 22.64 | |||
27 | A" | 528 | 511 | 4.92 | |||
28 | A" | 441 | 427 | 0.05 | |||
29 | A" | 288 | 279 | 14.04 | |||
30 | A" | 164 | 159 | 0.89 |
A | B | C |
---|---|---|
0.13937 | 0.07461 | 0.06861 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.633 | -0.651 | 0.000 |
O2 | 1.345 | 0.868 | 0.000 |
C3 | -0.659 | -0.517 | 1.411 |
C4 | -0.659 | -0.517 | -1.411 |
C5 | -0.659 | 0.655 | 2.042 |
C6 | -0.659 | 0.655 | -2.042 |
H7 | -1.268 | -1.397 | 1.591 |
H8 | -1.268 | -1.397 | -1.591 |
H9 | -1.323 | 0.884 | 2.872 |
H10 | -1.323 | 0.884 | -2.872 |
H11 | 0.048 | 1.417 | 1.700 |
H12 | 0.048 | 1.417 | -1.700 |
S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.6769 | 1.9178 | 1.9178 | 2.7465 | 2.7465 | 2.5893 | 2.5893 | 3.7987 | 3.7987 | 2.7397 | 2.7397 | O2 | 1.6769 | 2.8150 | 2.8150 | 2.8690 | 2.8690 | 3.8066 | 3.8066 | 3.9201 | 3.9201 | 2.2075 | 2.2075 | C3 | 1.9178 | 2.8150 | 2.8214 | 1.3310 | 3.6459 | 1.0854 | 3.1873 | 2.1305 | 4.5545 | 2.0792 | 3.7302 | C4 | 1.9178 | 2.8150 | 2.8214 | 3.6459 | 1.3310 | 3.1873 | 1.0854 | 4.5545 | 2.1305 | 3.7302 | 2.0792 | C5 | 2.7465 | 2.8690 | 1.3310 | 3.6459 | 4.0834 | 2.1874 | 4.2169 | 1.0875 | 4.9633 | 1.0943 | 3.8831 | C6 | 2.7465 | 2.8690 | 3.6459 | 1.3310 | 4.0834 | 4.2169 | 2.1874 | 4.9633 | 1.0875 | 3.8831 | 1.0943 | H7 | 2.5893 | 3.8066 | 1.0854 | 3.1873 | 2.1874 | 4.2169 | 3.1830 | 2.6167 | 5.0128 | 3.1084 | 4.5258 | H8 | 2.5893 | 3.8066 | 3.1873 | 1.0854 | 4.2169 | 2.1874 | 3.1830 | 5.0128 | 2.6167 | 4.5258 | 3.1084 | H9 | 3.7987 | 3.9201 | 2.1305 | 4.5545 | 1.0875 | 4.9633 | 2.6167 | 5.0128 | 5.7433 | 1.8808 | 4.8023 | H10 | 3.7987 | 3.9201 | 4.5545 | 2.1305 | 4.9633 | 1.0875 | 5.0128 | 2.6167 | 5.7433 | 4.8023 | 1.8808 | H11 | 2.7397 | 2.2075 | 2.0792 | 3.7302 | 1.0943 | 3.8831 | 3.1084 | 4.5258 | 1.8808 | 4.8023 | 3.3995 | H12 | 2.7397 | 2.2075 | 3.7302 | 2.0792 | 3.8831 | 1.0943 | 4.5258 | 3.1084 | 4.8023 | 1.8808 | 3.3995 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | C5 | 114.212 | S1 | C3 | H7 | 116.358 | |
S1 | C4 | C6 | 114.212 | S1 | C4 | H8 | 116.358 | |
O2 | S1 | C3 | 102.884 | O2 | S1 | C4 | 102.884 | |
C3 | S1 | C4 | 94.714 | C3 | C5 | H9 | 123.197 | |
C3 | C5 | H11 | 117.699 | C4 | C6 | H10 | 123.197 | |
C4 | C6 | H12 | 117.699 | C5 | C3 | H7 | 129.423 | |
C6 | C4 | H8 | 129.423 | H9 | C5 | H11 | 119.104 | |
H10 | C6 | H12 | 119.104 |