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 | -628.222290 |
Energy at 298.15K | -628.228391 |
HF Energy | -627.317409 |
Nuclear repulsion energy | 289.104988 |
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' | 3303 | 3130 | 0.38 | |||
2 | A' | 3235 | 3066 | 4.46 | |||
3 | A' | 3193 | 3027 | 2.58 | |||
4 | A' | 1659 | 1573 | 3.47 | |||
5 | A' | 1426 | 1352 | 13.19 | |||
6 | A' | 1288 | 1221 | 0.82 | |||
7 | A' | 1092 | 1035 | 98.53 | |||
8 | A' | 1014 | 961 | 12.47 | |||
9 | A' | 999 | 947 | 34.15 | |||
10 | A' | 862 | 817 | 38.35 | |||
11 | A' | 702 | 665 | 58.70 | |||
12 | A' | 641 | 607 | 4.48 | |||
13 | A' | 500 | 474 | 0.69 | |||
14 | A' | 300 | 284 | 2.00 | |||
15 | A' | 211 | 200 | 2.74 | |||
16 | A' | 87 | 82 | 0.41 | |||
17 | A" | 3302 | 3130 | 0.18 | |||
18 | A" | 3230 | 3062 | 2.01 | |||
19 | A" | 3193 | 3026 | 3.32 | |||
20 | A" | 1651 | 1565 | 8.10 | |||
21 | A" | 1422 | 1348 | 2.03 | |||
22 | A" | 1270 | 1203 | 7.73 | |||
23 | A" | 1002 | 950 | 1.10 | |||
24 | A" | 980 | 929 | 44.51 | |||
25 | A" | 835 | 791 | 21.57 | |||
26 | A" | 647 | 613 | 9.95 | |||
27 | A" | 538 | 510 | 4.29 | |||
28 | A" | 482 | 457 | 8.87 | |||
29 | A" | 256 | 242 | 8.09 | |||
30 | A" | 145 | 138 | 0.25 |
A | B | C |
---|---|---|
0.16203 | 0.07544 | 0.06657 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.618 | -0.540 | 0.000 |
O2 | 1.277 | 0.836 | 0.000 |
C3 | -0.629 | -0.493 | 1.324 |
C4 | -0.629 | -0.493 | -1.324 |
C5 | -0.629 | 0.553 | 2.139 |
C6 | -0.629 | 0.553 | -2.139 |
H7 | -1.250 | -1.374 | 1.413 |
H8 | -1.250 | -1.374 | -1.413 |
H9 | -1.318 | 0.618 | 2.969 |
H10 | -1.318 | 0.618 | -2.969 |
H11 | 0.060 | 1.369 | 1.957 |
H12 | 0.060 | 1.369 | -1.957 |
S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.5257 | 1.8193 | 1.8193 | 2.7066 | 2.7066 | 2.4865 | 2.4865 | 3.7284 | 3.7284 | 2.7906 | 2.7906 | O2 | 1.5257 | 2.6738 | 2.6738 | 2.8786 | 2.8786 | 3.6425 | 3.6425 | 3.9488 | 3.9488 | 2.3652 | 2.3652 | C3 | 1.8193 | 2.6738 | 2.6485 | 1.3261 | 3.6180 | 1.0824 | 2.9424 | 2.1004 | 4.4873 | 2.0838 | 3.8352 | C4 | 1.8193 | 2.6738 | 2.6485 | 3.6180 | 1.3261 | 2.9424 | 1.0824 | 4.4873 | 2.1004 | 3.8352 | 2.0838 | C5 | 2.7066 | 2.8786 | 1.3261 | 3.6180 | 4.2786 | 2.1517 | 4.0894 | 1.0804 | 5.1546 | 1.0833 | 4.2333 | C6 | 2.7066 | 2.8786 | 3.6180 | 1.3261 | 4.2786 | 4.0894 | 2.1517 | 5.1546 | 1.0804 | 4.2333 | 1.0833 | H7 | 2.4865 | 3.6425 | 1.0824 | 2.9424 | 2.1517 | 4.0894 | 2.8265 | 2.5282 | 4.8138 | 3.0889 | 4.5392 | H8 | 2.4865 | 3.6425 | 2.9424 | 1.0824 | 4.0894 | 2.1517 | 2.8265 | 4.8138 | 2.5282 | 4.5392 | 3.0889 | H9 | 3.7284 | 3.9488 | 2.1004 | 4.4873 | 1.0804 | 5.1546 | 2.5282 | 4.8138 | 5.9371 | 1.8677 | 5.1698 | H10 | 3.7284 | 3.9488 | 4.4873 | 2.1004 | 5.1546 | 1.0804 | 4.8138 | 2.5282 | 5.9371 | 5.1698 | 1.8677 | H11 | 2.7906 | 2.3652 | 2.0838 | 3.8352 | 1.0833 | 4.2333 | 3.0889 | 4.5392 | 1.8677 | 5.1698 | 3.9142 | H12 | 2.7906 | 2.3652 | 3.8352 | 2.0838 | 4.2333 | 1.0833 | 4.5392 | 3.0889 | 5.1698 | 1.8677 | 3.9142 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | C5 | 117.901 | S1 | C3 | H7 | 115.592 | |
S1 | C4 | C6 | 117.901 | S1 | C4 | H8 | 115.592 | |
O2 | S1 | C3 | 105.803 | O2 | S1 | C4 | 105.803 | |
C3 | S1 | C4 | 93.423 | C3 | C5 | H9 | 121.239 | |
C3 | C5 | H11 | 119.396 | C4 | C6 | H10 | 121.239 | |
C4 | C6 | H12 | 119.396 | C5 | C3 | H7 | 126.305 | |
C6 | C4 | H8 | 126.305 | H9 | C5 | H11 | 119.350 | |
H10 | C6 | H12 | 119.350 |