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 | -355.245665 |
Energy at 298.15K | -355.249593 |
HF Energy | -354.253779 |
Nuclear repulsion energy | 186.246932 |
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 | 3744 | 3607 | 47.72 | |||
2 | A | 1801 | 1735 | 462.18 | |||
3 | A | 1454 | 1401 | 65.28 | |||
4 | A | 1378 | 1328 | 201.57 | |||
5 | A | 980 | 944 | 15.63 | |||
6 | A | 844 | 813 | 131.67 | |||
7 | A | 769 | 741 | 9.58 | |||
8 | A | 694 | 668 | 8.59 | |||
9 | A | 527 | 507 | 8.11 | |||
10 | A | 378 | 364 | 39.12 | |||
11 | A | 310 | 299 | 48.89 | |||
12 | A | 133 | 128 | 11.75 |
A | B | C |
---|---|---|
0.40054 | 0.15748 | 0.11451 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.604 | 0.078 | -0.000 |
O2 | -0.580 | -0.787 | 0.070 |
O3 | -1.734 | 0.002 | -0.146 |
O4 | 1.601 | -0.589 | -0.024 |
O5 | 0.423 | 1.262 | 0.007 |
H6 | -1.912 | 0.357 | 0.742 |
N1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4681 | 2.3435 | 1.1995 | 1.1977 | 2.6381 | O2 | 1.4681 | 1.4143 | 2.1919 | 2.2823 | 1.8801 | O3 | 2.3435 | 1.4143 | 3.3887 | 2.5025 | 0.9727 | O4 | 1.1995 | 2.1919 | 3.3887 | 2.1939 | 3.7177 | O5 | 1.1977 | 2.2823 | 2.5025 | 2.1939 | 2.6102 | H6 | 2.6381 | 1.8801 | 0.9727 | 3.7177 | 2.6102 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | O3 | 108.774 | O2 | N1 | O4 | 110.101 | |
O2 | N1 | O5 | 117.409 | O2 | O3 | H6 | 102.344 | |
O4 | N1 | O5 | 132.465 |