Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -355.163912 |
Energy at 298.15K | -355.167550 |
HF Energy | -354.163344 |
Nuclear repulsion energy | 181.591816 |
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 | 3505 | ||||
2 | A | 1832 | 1762 | ||||
3 | A | 1420 | 1366 | ||||
4 | A | 1294 | 1245 | ||||
5 | A | 929 | 893 | ||||
6 | A | 746 | 718 | ||||
7 | A | 689 | 663 | ||||
8 | A | 604 | 581 | ||||
9 | A | 394 | 379 | ||||
10 | A | 366 | 352 | ||||
11 | A | 297 | 285 | ||||
12 | A | 142 | 137 |
A | B | C |
---|---|---|
0.38005 | 0.14942 | 0.10853 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.645 | 0.088 | -0.000 |
O2 | -0.639 | -0.822 | 0.043 |
O3 | -1.760 | 0.037 | -0.135 |
O4 | 1.639 | -0.614 | -0.011 |
O5 | 0.442 | 1.285 | 0.004 |
H6 | -1.970 | 0.290 | 0.790 |
N1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5745 | 2.4101 | 1.2162 | 1.2139 | 2.7389 | O2 | 1.5745 | 1.4239 | 2.2879 | 2.3680 | 1.8876 | O3 | 2.4101 | 1.4239 | 3.4632 | 2.5349 | 0.9810 | O4 | 1.2162 | 2.2879 | 3.4632 | 2.2442 | 3.8048 | O5 | 1.2139 | 2.3680 | 2.5349 | 2.2442 | 2.7243 | H6 | 2.7389 | 1.8876 | 0.9810 | 3.8048 | 2.7243 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | O3 | 106.879 | O2 | N1 | O4 | 109.464 | |
O2 | N1 | O5 | 115.649 | O2 | O3 | H6 | 101.836 | |
O4 | N1 | O5 | 134.876 |