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 | -355.078511 |
Energy at 298.15K | -355.082462 |
HF Energy | -354.185366 |
Nuclear repulsion energy | 187.170866 |
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 | 3728 | 3499 | 49.91 | |||
2 | A | 1918 | 1800 | 408.27 | |||
3 | A | 1494 | 1402 | 83.29 | |||
4 | A | 1432 | 1344 | 202.03 | |||
5 | A | 1040 | 977 | 9.37 | |||
6 | A | 879 | 825 | 160.47 | |||
7 | A | 773 | 726 | 14.02 | |||
8 | A | 717 | 673 | 7.85 | |||
9 | A | 553 | 520 | 3.83 | |||
10 | A | 393 | 369 | 34.87 | |||
11 | A | 299 | 281 | 76.28 | |||
12 | A | 132 | 124 | 14.86 |
A | B | C |
---|---|---|
0.40372 | 0.15935 | 0.11593 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.595 | 0.075 | 0.001 |
O2 | -0.569 | -0.779 | 0.099 |
O3 | -1.723 | -0.014 | -0.161 |
O4 | 1.596 | -0.582 | -0.038 |
O5 | 0.412 | 1.258 | 0.013 |
H6 | -1.899 | 0.409 | 0.701 |
N1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4474 | 2.3262 | 1.1975 | 1.1972 | 2.6126 | O2 | 1.4474 | 1.4096 | 2.1780 | 2.2631 | 1.8830 | O3 | 2.3262 | 1.4096 | 3.3698 | 2.4921 | 0.9766 | O4 | 1.1975 | 2.1780 | 3.3698 | 2.1882 | 3.7075 | O5 | 1.1972 | 2.2631 | 2.4921 | 2.1882 | 2.5570 | H6 | 2.6126 | 1.8830 | 0.9766 | 3.7075 | 2.5570 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | O3 | 109.009 | O2 | N1 | O4 | 110.516 | |
O2 | N1 | O5 | 117.373 | O2 | O3 | H6 | 102.697 | |
O4 | N1 | O5 | 132.065 |