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 | -355.137996 |
Energy at 298.15K | -355.141735 |
HF Energy | -354.172978 |
Nuclear repulsion energy | 183.542069 |
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 | 3632 | 3484 | ||||
2 | A | 1783 | 1710 | ||||
3 | A | 1435 | 1377 | ||||
4 | A | 1337 | 1283 | ||||
5 | A | 935 | 897 | ||||
6 | A | 793 | 761 | ||||
7 | A | 711 | 682 | ||||
8 | A | 639 | 613 | ||||
9 | A | 458 | 440 | ||||
10 | A | 368 | 353 | ||||
11 | A | 300 | 288 | ||||
12 | A | 134 | 129 |
A | B | C |
---|---|---|
0.38871 | 0.15294 | 0.11117 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.622 | 0.082 | -0.001 |
O2 | -0.601 | -0.806 | 0.067 |
O3 | -1.754 | 0.013 | -0.147 |
O4 | 1.624 | -0.598 | -0.022 |
O5 | 0.429 | 1.277 | 0.008 |
H6 | -1.934 | 0.344 | 0.760 |
N1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5126 | 2.3807 | 1.2113 | 1.2102 | 2.6796 | O2 | 1.5126 | 1.4298 | 2.2364 | 2.3243 | 1.8923 | O3 | 2.3807 | 1.4298 | 3.4345 | 2.5271 | 0.9821 | O4 | 1.2113 | 2.2364 | 3.4345 | 2.2232 | 3.7629 | O5 | 1.2102 | 2.3243 | 2.5271 | 2.2232 | 2.6497 | H6 | 2.6796 | 1.8923 | 0.9821 | 3.7629 | 2.6497 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | O3 | 107.983 | O2 | N1 | O4 | 109.882 | |
O2 | N1 | O5 | 116.786 | O2 | O3 | H6 | 101.755 | |
O4 | N1 | O5 | 133.305 |