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 | -355.413885 |
Energy at 298.15K | -355.417629 |
HF Energy | -354.308891 |
Nuclear repulsion energy | 183.896502 |
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 | 3767 | 3589 | 44.94 | |||
2 | A | 1933 | 1841 | 241.60 | |||
3 | A | 1393 | 1327 | 55.83 | |||
4 | A | 1309 | 1247 | 197.78 | |||
5 | A | 970 | 925 | 46.80 | |||
6 | A | 790 | 753 | 153.74 | |||
7 | A | 700 | 667 | 5.75 | |||
8 | A | 640 | 609 | 35.43 | |||
9 | A | 409 | 390 | 99.84 | |||
10 | A | 385 | 367 | 61.52 | |||
11 | A | 309 | 294 | 2.51 | |||
12 | A | 128 | 122 | 10.65 |
A | B | C |
---|---|---|
0.39201 | 0.15178 | 0.11077 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.644 | 0.085 | 0.001 |
O2 | -0.638 | -0.794 | 0.057 |
O3 | -1.752 | 0.039 | -0.143 |
O4 | 1.607 | -0.622 | -0.019 |
O5 | 0.466 | 1.264 | 0.008 |
H6 | -1.976 | 0.304 | 0.763 |
N1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5560 | 2.4014 | 1.1948 | 1.1922 | 2.7374 | O2 | 1.5560 | 1.4064 | 2.2527 | 2.3363 | 1.8697 | O3 | 2.4014 | 1.4064 | 3.4261 | 2.5383 | 0.9701 | O4 | 1.1948 | 2.2527 | 3.4261 | 2.2046 | 3.7825 | O5 | 1.1922 | 2.3363 | 2.5383 | 2.2046 | 2.7300 | H6 | 2.7374 | 1.8697 | 0.9701 | 3.7825 | 2.7300 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | O3 | 108.212 | O2 | N1 | O4 | 109.252 | |
O2 | N1 | O5 | 115.819 | O2 | O3 | H6 | 102.205 | |
O4 | N1 | O5 | 134.918 |