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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -897.400860 |
Energy at 298.15K | -897.404525 |
HF Energy | -896.511355 |
Nuclear repulsion energy | 382.673283 |
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 | 1193 | 1126 | 273.33 | |||
2 | A1 | 805 | 760 | 287.56 | |||
3 | A1 | 755 | 713 | 47.49 | |||
4 | A1 | 587 | 554 | 10.71 | |||
5 | A1 | 394 | 372 | 59.33 | |||
6 | A2 | 361 | 341 | 0.00 | |||
7 | B1 | 1368 | 1292 | 250.90 | |||
8 | B1 | 552 | 521 | 49.03 | |||
9 | B1 | 112 | 106 | 43.52 | |||
10 | B2 | 802 | 757 | 381.57 | |||
11 | B2 | 637 | 602 | 2.98 | |||
12 | B2 | 464 | 438 | 1.57 |
A | B | C |
---|---|---|
0.17194 | 0.08097 | 0.07981 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Mg1 | 0.000 | 0.000 | -1.902 |
S2 | 0.000 | 0.000 | 0.587 |
O3 | 0.000 | 1.219 | -0.478 |
O4 | 0.000 | -1.219 | -0.478 |
O5 | -1.257 | 0.000 | 1.318 |
O6 | 1.257 | 0.000 | 1.318 |
Mg1 | S2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
Mg1 | 2.4892 | 1.8744 | 1.8744 | 3.4568 | 3.4568 | S2 | 2.4892 | 1.6184 | 1.6184 | 1.4540 | 1.4540 | O3 | 1.8744 | 1.6184 | 2.4372 | 2.5080 | 2.5080 | O4 | 1.8744 | 1.6184 | 2.4372 | 2.5080 | 2.5080 | O5 | 3.4568 | 1.4540 | 2.5080 | 2.5080 | 2.5138 | O6 | 3.4568 | 1.4540 | 2.5080 | 2.5080 | 2.5138 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Mg1 | O3 | S2 | 90.599 | Mg1 | O4 | S2 | 90.599 | |
O3 | Mg1 | O4 | 81.102 | O3 | S2 | O4 | 97.701 | |
O3 | S2 | O5 | 109.319 | O3 | S2 | O6 | 109.319 | |
O4 | S2 | O5 | 109.319 | O4 | S2 | O6 | 109.319 | |
O5 | S2 | O6 | 119.634 |