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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -379.687853 |
Energy at 298.15K | -379.690449 |
HF Energy | -379.370974 |
Nuclear repulsion energy | 181.868779 |
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' | 1851 | 1757 | 286.95 | |||
2 | A' | 1338 | 1270 | 204.34 | |||
3 | A' | 993 | 942 | 21.65 | |||
4 | A' | 799 | 759 | 156.15 | |||
5 | A' | 640 | 608 | 6.21 | |||
6 | A' | 448 | 425 | 28.48 | |||
7 | A' | 304 | 288 | 1.13 | |||
8 | A" | 698 | 663 | 11.90 | |||
9 | A" | 160 | 151 | 0.08 |
A | B | C |
---|---|---|
0.39750 | 0.15126 | 0.10957 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.624 | 0.000 |
O2 | -0.711 | -0.720 | 0.000 |
O3 | 1.196 | 0.599 | 0.000 |
O4 | -0.837 | 1.489 | 0.000 |
F5 | 0.313 | -1.701 | 0.000 |
N1 | O2 | O3 | O4 | F5 | |
---|---|---|---|---|---|
N1 | 1.5208 | 1.1960 | 1.2032 | 2.3459 | O2 | 1.5208 | 2.3182 | 2.2124 | 1.4177 | O3 | 1.1960 | 2.3182 | 2.2189 | 2.4629 | O4 | 1.2032 | 2.2124 | 2.2189 | 3.3904 | F5 | 2.3459 | 1.4177 | 2.4629 | 3.3904 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | F5 | 105.891 | O2 | N1 | O3 | 116.640 | |
O2 | N1 | O4 | 108.061 | O3 | N1 | O4 | 135.299 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | 0.812 | |||
2 | O | -0.041 | |||
3 | O | -0.320 | |||
4 | O | -0.327 | |||
5 | F | -0.124 |
x | y | z | |
---|---|---|---|
x | 4.001 | -0.574 | 0.000 |
y | -0.574 | 4.711 | 0.000 |
z | 0.000 | 0.000 | 1.455 |
<r2> | 91.961 |
---|---|
(<r2>)1/2 | 9.590 |