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 | -355.436210 |
Energy at 298.15K | -355.439911 |
HF Energy | -354.268273 |
Nuclear repulsion energy | 182.836123 |
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 | 3792 | 3646 | ||||
2 | A | 1848 | 1777 | ||||
3 | A | 1411 | 1357 | ||||
4 | A | 1302 | 1252 | ||||
5 | A | 942 | 906 | ||||
6 | A | 770 | 740 | ||||
7 | A | 701 | 674 | ||||
8 | A | 615 | 591 | ||||
9 | A | 404 | 388 | ||||
10 | A | 363 | 349 | ||||
11 | A | 300 | 288 | ||||
12 | A | 142 | 137 |
A | B | C |
---|---|---|
0.38606 | 0.15048 | 0.10956 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.649 | 0.086 | 0.001 |
O2 | -0.651 | -0.807 | 0.049 |
O3 | -1.754 | 0.044 | -0.137 |
O4 | 1.620 | -0.623 | -0.014 |
O5 | 0.462 | 1.273 | 0.006 |
H6 | -1.961 | 0.308 | 0.769 |
N1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5780 | 2.4068 | 1.2025 | 1.2013 | 2.7300 | O2 | 1.5780 | 1.4052 | 2.2795 | 2.3593 | 1.8651 | O3 | 2.4068 | 1.4052 | 3.4412 | 2.5375 | 0.9663 | O4 | 1.2025 | 2.2795 | 3.4412 | 2.2214 | 3.7823 | O5 | 1.2013 | 2.3593 | 2.5375 | 2.2214 | 2.7178 | H6 | 2.7300 | 1.8651 | 0.9663 | 3.7823 | 2.7178 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | O3 | 107.426 | O2 | N1 | O4 | 109.396 | |
O2 | N1 | O5 | 115.520 | O2 | O3 | H6 | 102.114 | |
O4 | N1 | O5 | 135.074 |