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 | D*H | 1Σg |
hartrees | |
---|---|
Energy at 0K | -833.743860 |
Energy at 298.15K | -833.743570 |
Nuclear repulsion energy | 108.839476 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 674 | 674 | ||||
2 | Σu | 1560 | 1560 | ||||
3 | Πu | 400 | 400 | ||||
3 | Πu | 400 | 400 |
B |
---|
0.10893 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.000 |
S2 | 0.000 | 0.000 | 1.556 |
S3 | 0.000 | 0.000 | -1.556 |
C1 | S2 | S3 | |
---|---|---|---|
C1 | 1.5557 | 1.5557 | S2 | 1.5557 | 3.1114 | S3 | 1.5557 | 3.1114 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | C1 | S3 | 180.000 |