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 | C*V | 2Π |
hartrees | |
---|---|
Energy at 0K | -484.422313 |
Energy at 298.15K | -484.421972 |
Nuclear repulsion energy | 69.459055 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 3349 | 2977 | 30.49 | |||
2 | Σ | 734 | 652 | 13.72 | |||
3 | Π | 520 | 463 | 5.06 | |||
3 | Π | 475 | 423 | 4.24 |
B |
---|
0.19341 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.672 |
S2 | 0.000 | 0.000 | 1.050 |
N3 | 0.000 | 0.000 | -1.823 |
C1 | S2 | N3 | |
---|---|---|---|
C1 | 1.7217 | 1.1505 | S2 | 1.7217 | 2.8722 | N3 | 1.1505 | 2.8722 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | C1 | N3 | 180.000 |