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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -428.523108 |
Energy at 298.15K | -428.525900 |
HF Energy | -427.469868 |
Nuclear repulsion energy | 203.480015 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1925 | 1824 | 565.02 | |||
2 | A1 | 727 | 689 | 126.28 | |||
3 | A1 | 530 | 503 | 3.14 | |||
4 | E | 865 | 820 | 304.75 | |||
4 | E | 865 | 820 | 304.75 | |||
5 | E | 494 | 468 | 71.68 | |||
5 | E | 494 | 468 | 71.68 | |||
6 | E | 390 | 370 | 0.42 | |||
6 | E | 390 | 370 | 0.42 |
A | B | C |
---|---|---|
0.18805 | 0.18805 | 0.17834 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.216 |
O2 | 0.000 | 0.000 | 1.363 |
F3 | 0.000 | 1.288 | -0.460 |
F4 | 1.115 | -0.644 | -0.460 |
F5 | -1.115 | -0.644 | -0.460 |
N1 | O2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
N1 | 1.1469 | 1.4543 | 1.4543 | 1.4543 | O2 | 1.1469 | 2.2316 | 2.2316 | 2.2316 | F3 | 1.4543 | 2.2316 | 2.2306 | 2.2306 | F4 | 1.4543 | 2.2316 | 2.2306 | 2.2306 | F5 | 1.4543 | 2.2316 | 2.2306 | 2.2306 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | N1 | F3 | 117.681 | O2 | N1 | F4 | 117.681 | |
O2 | N1 | F5 | 117.681 | F3 | N1 | F4 | 100.154 | |
F3 | N1 | F5 | 100.154 | F4 | N1 | F5 | 100.154 |