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 | -355.288230 |
Energy at 298.15K | -355.292073 |
HF Energy | -354.277864 |
Nuclear repulsion energy | 185.040424 |
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 | 3815 | 3625 | 46.21 | |||
2 | A | 1965 | 1867 | 218.70 | |||
3 | A | 1425 | 1354 | 58.02 | |||
4 | A | 1338 | 1271 | 198.01 | |||
5 | A | 987 | 938 | 38.57 | |||
6 | A | 802 | 762 | 146.00 | |||
7 | A | 734 | 697 | 8.02 | |||
8 | A | 660 | 627 | 35.22 | |||
9 | A | 437 | 415 | 83.61 | |||
10 | A | 391 | 371 | 58.85 | |||
11 | A | 317 | 301 | 11.05 | |||
12 | A | 143 | 136 | 11.06 |
A | B | C |
---|---|---|
0.39513 | 0.15459 | 0.11247 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.632 | 0.085 | 0.000 |
O2 | -0.621 | -0.791 | 0.053 |
O3 | -1.738 | 0.028 | -0.139 |
O4 | 1.602 | -0.612 | -0.016 |
O5 | 0.448 | 1.263 | 0.006 |
H6 | -1.944 | 0.308 | 0.762 |
N1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5302 | 2.3748 | 1.1949 | 1.1927 | 2.6951 | O2 | 1.5302 | 1.3982 | 2.2317 | 2.3166 | 1.8601 | O3 | 2.3748 | 1.3982 | 3.4032 | 2.5150 | 0.9659 | O4 | 1.1949 | 2.2317 | 3.4032 | 2.2027 | 3.7450 | O5 | 1.1927 | 2.3166 | 2.5150 | 2.2027 | 2.6838 | H6 | 2.6951 | 1.8601 | 0.9659 | 3.7450 | 2.6838 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | O3 | 108.297 | O2 | N1 | O4 | 109.341 | |
O2 | N1 | O5 | 116.045 | O2 | O3 | H6 | 102.224 | |
O4 | N1 | O5 | 134.601 |