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 | -627.586348 |
Energy at 298.15K | |
HF Energy | -626.568863 |
Nuclear repulsion energy | 275.965363 |
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 | 3210 | 3055 | 0.11 | |||
2 | A1 | 3099 | 2948 | 1.21 | |||
3 | A1 | 1475 | 1403 | 2.77 | |||
4 | A1 | 1359 | 1293 | 26.49 | |||
5 | A1 | 1198 | 1140 | 148.37 | |||
6 | A1 | 1013 | 964 | 3.09 | |||
7 | A1 | 713 | 679 | 11.35 | |||
8 | A1 | 496 | 472 | 25.01 | |||
9 | A1 | 273 | 260 | 2.22 | |||
10 | A2 | 3218 | 3062 | 0.00 | |||
11 | A2 | 1458 | 1387 | 0.00 | |||
12 | A2 | 931 | 886 | 0.00 | |||
13 | A2 | 301 | 286 | 0.00 | |||
14 | A2 | 188 | 179 | 0.00 | |||
15 | B1 | 3222 | 3066 | 0.49 | |||
16 | B1 | 1477 | 1406 | 1.63 | |||
17 | B1 | 1395 | 1327 | 239.68 | |||
18 | B1 | 993 | 945 | 1.44 | |||
19 | B1 | 364 | 346 | 0.58 | |||
20 | B1 | 227 | 216 | 0.40 | |||
21 | B2 | 3209 | 3053 | 1.10 | |||
22 | B2 | 3097 | 2947 | 0.40 | |||
23 | B2 | 1464 | 1393 | 5.28 | |||
24 | B2 | 1344 | 1279 | 20.42 | |||
25 | B2 | 944 | 898 | 77.50 | |||
26 | B2 | 767 | 730 | 35.39 | |||
27 | B2 | 464 | 442 | 35.25 |
A | B | C |
---|---|---|
0.15385 | 0.14363 | 0.14034 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.190 |
O2 | -1.252 | 0.000 | 0.905 |
O3 | 1.252 | 0.000 | 0.905 |
C4 | 0.000 | 1.386 | -0.909 |
C5 | 0.000 | -1.386 | -0.909 |
H6 | 0.000 | 2.265 | -0.269 |
H7 | 0.000 | -2.265 | -0.269 |
H8 | 0.899 | 1.366 | -1.517 |
H9 | -0.899 | 1.366 | -1.517 |
H10 | -0.899 | -1.366 | -1.517 |
H11 | 0.899 | -1.366 | -1.517 |
S1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.4420 | 1.4420 | 1.7687 | 1.7687 | 2.3109 | 2.3109 | 2.3639 | 2.3639 | 2.3639 | 2.3639 | O2 | 1.4420 | 2.5042 | 2.6038 | 2.6038 | 2.8419 | 2.8419 | 3.5158 | 2.8031 | 2.8031 | 3.5158 | O3 | 1.4420 | 2.5042 | 2.6038 | 2.6038 | 2.8419 | 2.8419 | 2.8031 | 3.5158 | 3.5158 | 2.8031 | C4 | 1.7687 | 2.6038 | 2.6038 | 2.7718 | 1.0872 | 3.7065 | 1.0857 | 1.0857 | 2.9582 | 2.9582 | C5 | 1.7687 | 2.6038 | 2.6038 | 2.7718 | 3.7065 | 1.0872 | 2.9582 | 2.9582 | 1.0857 | 1.0857 | H6 | 2.3109 | 2.8419 | 2.8419 | 1.0872 | 3.7065 | 4.5298 | 1.7817 | 1.7817 | 3.9432 | 3.9432 | H7 | 2.3109 | 2.8419 | 2.8419 | 3.7065 | 1.0872 | 4.5298 | 3.9432 | 3.9432 | 1.7817 | 1.7817 | H8 | 2.3639 | 3.5158 | 2.8031 | 1.0857 | 2.9582 | 1.7817 | 3.9432 | 1.7984 | 3.2706 | 2.7317 | H9 | 2.3639 | 2.8031 | 3.5158 | 1.0857 | 2.9582 | 1.7817 | 3.9432 | 1.7984 | 2.7317 | 3.2706 | H10 | 2.3639 | 2.8031 | 3.5158 | 2.9582 | 1.0857 | 3.9432 | 1.7817 | 3.2706 | 2.7317 | 1.7984 | H11 | 2.3639 | 3.5158 | 2.8031 | 2.9582 | 1.0857 | 3.9432 | 1.7817 | 2.7317 | 3.2706 | 1.7984 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C4 | H6 | 105.534 | S1 | C4 | H8 | 109.483 | |
S1 | C4 | H9 | 109.483 | S1 | C5 | H7 | 105.534 | |
S1 | C5 | H10 | 109.483 | S1 | C5 | H11 | 109.483 | |
O2 | S1 | O3 | 120.524 | O2 | S1 | C4 | 107.950 | |
O2 | S1 | C5 | 107.950 | O3 | S1 | C4 | 107.950 | |
O3 | S1 | C5 | 107.950 | C4 | S1 | C5 | 103.180 | |
H6 | C4 | H8 | 110.158 | H6 | C4 | H9 | 110.158 | |
H7 | C5 | H10 | 110.158 | H7 | C5 | H11 | 110.158 | |
H8 | C4 | H9 | 111.829 | H10 | C5 | H11 | 111.829 |