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 | -355.625791 |
Energy at 298.15K | -355.620230 |
HF Energy | -354.186480 |
Nuclear repulsion energy | 193.364388 |
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 | 4048 | 4048 | 87.03 | |||
2 | A | 1965 | 1965 | 726.78 | |||
3 | A | 1648 | 1648 | 104.14 | |||
4 | A | 1579 | 1579 | 285.13 | |||
5 | A | 1213 | 1213 | 2.26 | |||
6 | A | 1044 | 1044 | 174.05 | |||
7 | A | 905 | 905 | 32.85 | |||
8 | A | 831 | 831 | 7.81 | |||
9 | A | 659 | 659 | 0.59 | |||
10 | A | 444 | 444 | 35.38 | |||
11 | A | 333 | 333 | 107.08 | |||
12 | A | 145 | 145 | 17.63 |
A | B | C |
---|---|---|
0.39290 | 0.15352 | 0.11172 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.570 | 0.062 | 0.002 |
O2 | -0.545 | -0.726 | 0.107 |
O3 | -1.682 | -0.027 | -0.161 |
O4 | 1.546 | -0.573 | -0.042 |
O5 | 0.419 | 1.221 | 0.013 |
H6 | -1.904 | 0.411 | 0.650 |
N1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.3688 | 2.2589 | 1.1659 | 1.1686 | 2.5812 | O2 | 1.3688 | 1.3613 | 2.1019 | 2.1745 | 1.8540 | O3 | 2.2589 | 1.3613 | 3.2760 | 2.4497 | 0.9485 | O4 | 1.1659 | 2.1019 | 3.2760 | 2.1192 | 3.6545 | O5 | 1.1686 | 2.1745 | 2.4497 | 2.1192 | 2.5420 | H6 | 2.5812 | 1.8540 | 0.9485 | 3.6545 | 2.5420 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | O3 | 111.667 | O2 | N1 | O4 | 111.798 | |
O2 | N1 | O5 | 117.745 | O2 | O3 | H6 | 105.375 | |
O4 | N1 | O5 | 130.407 |