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 | -355.157321 |
Energy at 298.15K | -355.160960 |
HF Energy | -354.187093 |
Nuclear repulsion energy | 182.843028 |
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 | 3771 | 3542 | 52.81 | |||
2 | A | 1939 | 1821 | 228.50 | |||
3 | A | 1398 | 1313 | 59.11 | |||
4 | A | 1312 | 1233 | 194.49 | |||
5 | A | 949 | 892 | 48.06 | |||
6 | A | 758 | 712 | 144.00 | |||
7 | A | 703 | 661 | 6.72 | |||
8 | A | 628 | 590 | 37.95 | |||
9 | A | 398 | 374 | 89.58 | |||
10 | A | 345 | 324 | 63.64 | |||
11 | A | 299 | 281 | 14.05 | |||
12 | A | 124 | 116 | 14.74 |
A | B | C |
---|---|---|
0.38558 | 0.15112 | 0.10986 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.641 | 0.089 | 0.002 |
O2 | -0.627 | -0.804 | 0.042 |
O3 | -1.756 | 0.037 | -0.135 |
O4 | 1.620 | -0.619 | -0.012 |
O5 | 0.451 | 1.278 | 0.005 |
H6 | -1.999 | 0.248 | 0.783 |
N1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5514 | 2.4019 | 1.2086 | 1.2046 | 2.7578 | O2 | 1.5514 | 1.4195 | 2.2555 | 2.3455 | 1.8818 | O3 | 2.4019 | 1.4195 | 3.4421 | 2.5366 | 0.9732 | O4 | 1.2086 | 2.2555 | 3.4421 | 2.2289 | 3.8058 | O5 | 1.2046 | 2.3455 | 2.5366 | 2.2289 | 2.7694 | H6 | 2.7578 | 1.8818 | 0.9732 | 3.8058 | 2.7694 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | O3 | 107.808 | O2 | N1 | O4 | 108.981 | |
O2 | N1 | O5 | 116.085 | O2 | O3 | H6 | 102.096 | |
O4 | N1 | O5 | 134.928 |