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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -355.151250 |
Energy at 298.15K | -355.154880 |
HF Energy | -354.162641 |
Nuclear repulsion energy | 181.431081 |
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 | 3645 | 3480 | ||||
2 | A | 1827 | 1745 | ||||
3 | A | 1419 | 1355 | ||||
4 | A | 1292 | 1234 | ||||
5 | A | 928 | 886 | ||||
6 | A | 745 | 711 | ||||
7 | A | 686 | 655 | ||||
8 | A | 603 | 576 | ||||
9 | A | 393 | 375 | ||||
10 | A | 365 | 348 | ||||
11 | A | 296 | 283 | ||||
12 | A | 141 | 135 |
A | B | C |
---|---|---|
0.37933 | 0.14914 | 0.10832 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.646 | 0.088 | 0.000 |
O2 | -0.640 | -0.822 | 0.044 |
O3 | -1.762 | 0.038 | -0.136 |
O4 | 1.640 | -0.615 | -0.011 |
O5 | 0.444 | 1.286 | 0.004 |
H6 | -1.971 | 0.291 | 0.789 |
N1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5762 | 2.4122 | 1.2173 | 1.2150 | 2.7404 | O2 | 1.5762 | 1.4248 | 2.2903 | 2.3708 | 1.8880 | O3 | 2.4122 | 1.4248 | 3.4661 | 2.5381 | 0.9812 | O4 | 1.2173 | 2.2903 | 3.4661 | 2.2458 | 3.8074 | O5 | 1.2150 | 2.3708 | 2.5381 | 2.2458 | 2.7265 | H6 | 2.7404 | 1.8880 | 0.9812 | 3.8074 | 2.7265 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | O3 | 106.882 | O2 | N1 | O4 | 109.471 | |
O2 | N1 | O5 | 115.681 | O2 | O3 | H6 | 101.806 | |
O4 | N1 | O5 | 134.838 |