| |
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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -639.466511 |
| Energy at 298.15K | -639.473715 |
| HF Energy | -638.931985 |
| Nuclear repulsion energy | 261.803433 |
| 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' | 3428 | 3428 | 23.51 | |||
| 2 | A' | 3240 | 3240 | 0.23 | |||
| 3 | A' | 3133 | 3133 | 0.03 | |||
| 4 | A' | 1671 | 1671 | 38.33 | |||
| 5 | A' | 1533 | 1533 | 12.51 | |||
| 6 | A' | 1444 | 1444 | 6.70 | |||
| 7 | A' | 1066 | 1066 | 29.91 | |||
| 8 | A' | 943 | 943 | 183.02 | |||
| 9 | A' | 919 | 919 | 12.13 | |||
| 10 | A' | 668 | 668 | 55.49 | |||
| 11 | A' | 621 | 621 | 140.06 | |||
| 12 | A' | 424 | 424 | 18.39 | |||
| 13 | A' | 358 | 358 | 67.54 | |||
| 14 | A' | 261 | 261 | 4.44 | |||
| 15 | A" | 3552 | 3552 | 28.25 | |||
| 16 | A" | 3244 | 3244 | 0.24 | |||
| 17 | A" | 1543 | 1543 | 12.07 | |||
| 18 | A" | 1211 | 1211 | 47.06 | |||
| 19 | A" | 1064 | 1064 | 16.40 | |||
| 20 | A" | 1006 | 1006 | 1.05 | |||
| 21 | A" | 317 | 317 | 0.01 | |||
| 22 | A" | 255 | 255 | 15.01 | |||
| 23 | A" | 174 | 174 | 5.97 | |||
| 24 | A" | 161 | 161 | 45.52 |
| A | B | C |
|---|---|---|
| 0.13487 | 0.13110 | 0.12970 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.542 | 1.659 | 0.000 |
| S2 | -0.112 | -0.136 | 0.000 |
| N3 | 1.647 | 0.010 | 0.000 |
| O4 | -0.542 | -0.808 | 1.371 |
| O5 | -0.542 | -0.808 | -1.371 |
| H6 | -1.628 | 1.747 | 0.000 |
| H7 | -0.104 | 2.088 | 0.900 |
| H8 | -0.104 | 2.088 | -0.900 |
| H9 | 2.013 | -0.426 | 0.852 |
| H10 | 2.013 | -0.426 | -0.852 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.8457 | 2.7409 | 2.8224 | 2.8224 | 1.0894 | 1.0890 | 1.0890 | 3.4064 | 3.4064 | S2 | 1.8457 | 1.7652 | 1.5859 | 1.5859 | 2.4168 | 2.3987 | 2.3987 | 2.3082 | 2.3082 | N3 | 2.7409 | 1.7652 | 2.7089 | 2.7089 | 3.7070 | 2.8624 | 2.8624 | 1.0248 | 1.0248 | O4 | 2.8224 | 1.5859 | 2.7089 | 2.7411 | 3.0958 | 2.9662 | 3.7058 | 2.6349 | 3.4079 | O5 | 2.8224 | 1.5859 | 2.7089 | 2.7411 | 3.0958 | 3.7058 | 2.9662 | 3.4079 | 2.6349 | H6 | 1.0894 | 2.4168 | 3.7070 | 3.0958 | 3.0958 | 1.8027 | 1.8027 | 4.3249 | 4.3249 | H7 | 1.0890 | 2.3987 | 2.8624 | 2.9662 | 3.7058 | 1.8027 | 1.8004 | 3.2868 | 3.7244 | H8 | 1.0890 | 2.3987 | 2.8624 | 3.7058 | 2.9662 | 1.8027 | 1.8004 | 3.7244 | 3.2868 | H9 | 3.4064 | 2.3082 | 1.0248 | 2.6349 | 3.4079 | 4.3249 | 3.2868 | 3.7244 | 1.7042 | H10 | 3.4064 | 2.3082 | 1.0248 | 3.4079 | 2.6349 | 4.3249 | 3.7244 | 3.2868 | 1.7042 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 98.738 | C1 | S2 | O4 | 110.437 | |
| C1 | S2 | O5 | 110.437 | S2 | C1 | H6 | 108.067 | |
| S2 | C1 | H7 | 106.792 | S2 | C1 | H8 | 106.792 | |
| S2 | N3 | H9 | 108.725 | S2 | N3 | H10 | 108.725 | |
| N3 | S2 | O4 | 107.754 | N3 | S2 | O5 | 107.754 | |
| O4 | S2 | O5 | 119.591 | H6 | C1 | H7 | 111.687 | |
| H6 | C1 | H8 | 111.687 | H7 | C1 | H8 | 111.506 | |
| H9 | N3 | H10 | 112.507 |