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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -627.182273 |
Energy at 298.15K | -627.190361 |
HF Energy | -626.388806 |
Nuclear repulsion energy | 272.602141 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3245 | 3057 | 0.05 | |||
2 | A1 | 3132 | 2951 | 0.78 | |||
3 | A1 | 1521 | 1433 | 3.41 | |||
4 | A1 | 1428 | 1345 | 19.19 | |||
5 | A1 | 1185 | 1117 | 167.06 | |||
6 | A1 | 1058 | 997 | 0.08 | |||
7 | A1 | 718 | 676 | 11.64 | |||
8 | A1 | 491 | 463 | 26.48 | |||
9 | A1 | 279 | 263 | 2.43 | |||
10 | A2 | 3250 | 3062 | 0.00 | |||
11 | A2 | 1508 | 1421 | 0.00 | |||
12 | A2 | 987 | 930 | 0.00 | |||
13 | A2 | 294 | 277 | 0.00 | |||
14 | A2 | 199 | 188 | 0.00 | |||
15 | B1 | 3254 | 3066 | 0.90 | |||
16 | B1 | 1525 | 1437 | 13.24 | |||
17 | B1 | 1381 | 1301 | 229.23 | |||
18 | B1 | 1046 | 986 | 1.20 | |||
19 | B1 | 369 | 348 | 1.15 | |||
20 | B1 | 232 | 218 | 0.51 | |||
21 | B2 | 3244 | 3056 | 1.19 | |||
22 | B2 | 3130 | 2949 | 0.53 | |||
23 | B2 | 1512 | 1424 | 8.34 | |||
24 | B2 | 1411 | 1329 | 21.65 | |||
25 | B2 | 1000 | 942 | 68.08 | |||
26 | B2 | 792 | 746 | 48.62 | |||
27 | B2 | 457 | 430 | 38.24 |
A | B | C |
---|---|---|
0.15004 | 0.13947 | 0.13801 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.059 |
O2 | -1.353 | 0.000 | 0.968 |
O3 | 1.353 | 0.000 | 0.968 |
C4 | 0.000 | 1.285 | -0.846 |
C5 | 0.000 | -1.285 | -0.846 |
H6 | 0.000 | 2.129 | -0.240 |
H7 | 0.000 | -2.129 | -0.240 |
H8 | 0.853 | 1.292 | -1.453 |
H9 | -0.853 | 1.292 | -1.453 |
H10 | -0.853 | -1.292 | -1.453 |
H11 | 0.853 | -1.292 | -1.453 |
S1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.6302 | 1.6302 | 1.5721 | 1.5721 | 2.1503 | 2.1503 | 2.1639 | 2.1639 | 2.1639 | 2.1639 | O2 | 1.6302 | 2.7064 | 2.6031 | 2.6031 | 2.7975 | 2.7975 | 3.5211 | 2.7892 | 2.7892 | 3.5211 | O3 | 1.6302 | 2.7064 | 2.6031 | 2.6031 | 2.7975 | 2.7975 | 2.7892 | 3.5211 | 3.5211 | 2.7892 | C4 | 1.5721 | 2.6031 | 2.6031 | 2.5699 | 1.0394 | 3.4676 | 1.0467 | 1.0467 | 2.7810 | 2.7810 | C5 | 1.5721 | 2.6031 | 2.6031 | 2.5699 | 3.4676 | 1.0394 | 2.7810 | 2.7810 | 1.0467 | 1.0467 | H6 | 2.1503 | 2.7975 | 2.7975 | 1.0394 | 3.4676 | 4.2586 | 1.7028 | 1.7028 | 3.7283 | 3.7283 | H7 | 2.1503 | 2.7975 | 2.7975 | 3.4676 | 1.0394 | 4.2586 | 3.7283 | 3.7283 | 1.7028 | 1.7028 | H8 | 2.1639 | 3.5211 | 2.7892 | 1.0467 | 2.7810 | 1.7028 | 3.7283 | 1.7066 | 3.0960 | 2.5832 | H9 | 2.1639 | 2.7892 | 3.5211 | 1.0467 | 2.7810 | 1.7028 | 3.7283 | 1.7066 | 2.5832 | 3.0960 | H10 | 2.1639 | 2.7892 | 3.5211 | 2.7810 | 1.0467 | 3.7283 | 1.7028 | 3.0960 | 2.5832 | 1.7066 | H11 | 2.1639 | 3.5211 | 2.7892 | 2.7810 | 1.0467 | 3.7283 | 1.7028 | 2.5832 | 3.0960 | 1.7066 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C4 | H6 | 109.142 | S1 | C4 | H8 | 109.808 | |
S1 | C4 | H9 | 109.808 | S1 | C5 | H7 | 109.142 | |
S1 | C5 | H10 | 109.808 | S1 | C5 | H11 | 109.808 | |
O2 | S1 | O3 | 112.218 | O2 | S1 | C4 | 108.741 | |
O2 | S1 | C5 | 108.741 | O3 | S1 | C4 | 108.741 | |
O3 | S1 | C5 | 108.741 | C4 | S1 | C5 | 109.633 | |
H6 | C4 | H8 | 109.425 | H6 | C4 | H9 | 109.425 | |
H7 | C5 | H10 | 109.425 | H7 | C5 | H11 | 109.425 | |
H8 | C4 | H9 | 109.219 | H10 | C5 | H11 | 109.219 |
Electronic state