Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -698.912932 |
Energy at 298.15K | -698.918054 |
HF Energy | -698.034950 |
Nuclear repulsion energy | 287.141935 |
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 | 3775 | 3542 | 50.99 | |||
2 | A | 1259 | 1181 | 193.62 | |||
3 | A | 1228 | 1152 | 104.94 | |||
4 | A | 853 | 801 | 114.11 | |||
5 | A | 553 | 519 | 70.93 | |||
6 | A | 440 | 413 | 24.48 | |||
7 | A | 369 | 346 | 3.95 | |||
8 | A | 244 | 229 | 114.49 | |||
9 | B | 3771 | 3538 | 223.07 | |||
10 | B | 1521 | 1428 | 331.22 | |||
11 | B | 1242 | 1166 | 115.70 | |||
12 | B | 917 | 861 | 355.45 | |||
13 | B | 553 | 518 | 45.47 | |||
14 | B | 496 | 465 | 53.87 | |||
15 | B | 324 | 304 | 74.96 |
A | B | C |
---|---|---|
0.16741 | 0.16364 | 0.15770 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.158 |
O2 | 0.000 | 1.262 | 0.824 |
O3 | 0.000 | -1.262 | 0.824 |
O4 | 1.237 | 0.036 | -0.845 |
O5 | -1.237 | -0.036 | -0.845 |
H6 | 1.492 | -0.871 | -1.090 |
H7 | -1.492 | 0.871 | -1.090 |
S1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.4266 | 1.4266 | 1.5929 | 1.5929 | 2.1312 | 2.1312 | O2 | 1.4266 | 2.5231 | 2.4122 | 2.4493 | 3.2305 | 2.4582 | O3 | 1.4266 | 2.5231 | 2.4493 | 2.4122 | 2.4582 | 3.2305 | O4 | 1.5929 | 2.4122 | 2.4493 | 2.4744 | 0.9730 | 2.8643 | O5 | 1.5929 | 2.4493 | 2.4122 | 2.4744 | 2.8643 | 0.9730 | H6 | 2.1312 | 3.2305 | 2.4582 | 0.9730 | 2.8643 | 3.4555 | H7 | 2.1312 | 2.4582 | 3.2305 | 2.8643 | 0.9730 | 3.4555 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | O4 | H7 | 47.204 | S1 | O5 | H6 | 47.204 | |
O2 | S1 | O3 | 124.335 | O2 | S1 | O4 | 105.916 | |
O2 | S1 | O5 | 108.295 | O3 | S1 | O4 | 108.295 | |
O3 | S1 | O5 | 105.916 | O4 | S1 | O5 | 101.920 |