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 | TD | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1363.334912 |
Energy at 298.15K | -1363.337509 |
HF Energy | -1362.899077 |
Nuclear repulsion energy | 325.042344 |
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 | 633 | 593 | 0.00 | |||
2 | E | 365 | 342 | 0.00 | |||
2 | E | 365 | 342 | 0.00 | |||
3 | T2 | 475 | 445 | 0.99 | |||
3 | T2 | 475 | 445 | 0.99 | |||
3 | T2 | 475 | 445 | 0.99 |
A | B | C |
---|---|---|
0.11267 | 0.11267 | 0.11267 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.777 | 0.777 | 0.777 |
P2 | -0.777 | -0.777 | 0.777 |
P3 | -0.777 | 0.777 | -0.777 |
P4 | 0.777 | -0.777 | -0.777 |
P1 | P2 | P3 | P4 | |
---|---|---|---|---|
P1 | 2.1978 | 2.1978 | 2.1978 | P2 | 2.1978 | 2.1978 | 2.1978 | P3 | 2.1978 | 2.1978 | 2.1978 | P4 | 2.1978 | 2.1978 | 2.1978 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | P2 | P3 | 60.000 | P1 | P2 | P4 | 60.000 | |
P1 | P3 | P2 | 60.000 | P1 | P3 | P4 | 60.000 | |
P1 | P4 | P2 | 60.000 | P1 | P4 | P3 | 60.000 | |
P2 | P1 | P3 | 60.000 | P2 | P1 | P4 | 60.000 | |
P2 | P3 | P4 | 60.000 | P2 | P4 | P3 | 60.000 | |
P3 | P1 | P4 | 60.000 | P3 | P2 | P4 | 60.000 |