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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -699.416558 |
Energy at 298.15K | -699.421745 |
HF Energy | -698.279299 |
Nuclear repulsion energy | 290.021135 |
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 | 3799 | 3615 | 60.65 | |||
2 | A | 1253 | 1192 | 176.07 | |||
3 | A | 1162 | 1106 | 70.22 | |||
4 | A | 848 | 807 | 115.08 | |||
5 | A | 550 | 523 | 47.74 | |||
6 | A | 446 | 425 | 15.40 | |||
7 | A | 385 | 366 | 3.03 | |||
8 | A | 251 | 238 | 99.18 | |||
9 | B | 3794 | 3610 | 222.15 | |||
10 | B | 1508 | 1435 | 278.61 | |||
11 | B | 1179 | 1122 | 94.83 | |||
12 | B | 900 | 856 | 341.64 | |||
13 | B | 561 | 534 | 31.71 | |||
14 | B | 503 | 478 | 44.06 | |||
15 | B | 336 | 319 | 59.94 |
A | B | C |
---|---|---|
0.16991 | 0.16785 | 0.16096 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.154 |
O2 | 0.000 | 1.252 | 0.818 |
O3 | 0.000 | -1.252 | 0.818 |
O4 | 1.226 | 0.048 | -0.839 |
O5 | -1.226 | -0.048 | -0.839 |
H6 | 1.470 | -0.857 | -1.072 |
H7 | -1.470 | 0.857 | -1.072 |
S1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.4176 | 1.4176 | 1.5786 | 1.5786 | 2.0974 | 2.0974 | O2 | 1.4176 | 2.5047 | 2.3878 | 2.4371 | 3.1911 | 2.4275 | O3 | 1.4176 | 2.5047 | 2.4371 | 2.3878 | 2.4275 | 3.1911 | O4 | 1.5786 | 2.3878 | 2.4371 | 2.4542 | 0.9651 | 2.8247 | O5 | 1.5786 | 2.4371 | 2.3878 | 2.4542 | 2.8247 | 0.9651 | H6 | 2.0974 | 3.1911 | 2.4275 | 0.9651 | 2.8247 | 3.4028 | H7 | 2.0974 | 2.4275 | 3.1911 | 2.8247 | 0.9651 | 3.4028 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | O4 | H7 | 47.093 | S1 | O5 | H6 | 47.093 | |
O2 | S1 | O3 | 124.126 | O2 | S1 | O4 | 105.553 | |
O2 | S1 | O5 | 108.743 | O3 | S1 | O4 | 108.743 | |
O3 | S1 | O5 | 105.553 | O4 | S1 | O5 | 102.036 |