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 | -428.193882 |
Energy at 298.15K | -428.196943 |
HF Energy | -427.311603 |
Nuclear repulsion energy | 206.899245 |
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 | 1797 | 1687 | 640.23 | |||
2 | A1 | 818 | 767 | 92.29 | |||
3 | A1 | 584 | 548 | 0.05 | |||
4 | E | 989 | 928 | 295.43 | |||
4 | E | 989 | 928 | 295.43 | |||
5 | E | 581 | 546 | 8.55 | |||
5 | E | 581 | 546 | 8.55 | |||
6 | E | 417 | 392 | 1.03 | |||
6 | E | 417 | 392 | 1.03 |
A | B | C |
---|---|---|
0.19387 | 0.19387 | 0.18712 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.194 |
O2 | 0.000 | 0.000 | 1.362 |
F3 | 0.000 | 1.257 | -0.454 |
F4 | 1.089 | -0.629 | -0.454 |
F5 | -1.089 | -0.629 | -0.454 |
N1 | O2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
N1 | 1.1674 | 1.4145 | 1.4145 | 1.4145 | O2 | 1.1674 | 2.2084 | 2.2084 | 2.2084 | F3 | 1.4145 | 2.2084 | 2.1776 | 2.1776 | F4 | 1.4145 | 2.2084 | 2.1776 | 2.1776 | F5 | 1.4145 | 2.2084 | 2.1776 | 2.1776 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | N1 | F3 | 117.277 | O2 | N1 | F4 | 117.277 | |
O2 | N1 | F5 | 117.277 | F3 | N1 | F4 | 100.658 | |
F3 | N1 | F5 | 100.658 | F4 | N1 | F5 | 100.658 |