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 |
---|
hartrees | |
---|---|
Energy at 0K | |
Energy at 298.15K | -0.026839 |
HF Energy | -0.026839 |
Nuclear repulsion energy | 42.979608 |
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 | 2848 | 2774 | 1.05 | |||
2 | A1 | 2275 | 2216 | 762.41 | |||
3 | A1 | 849 | 827 | 285.07 | |||
4 | A1 | 723 | 704 | 75.59 | |||
5 | E | 2789 | 2717 | 5.22 | |||
5 | E | 2789 | 2717 | 5.22 | |||
6 | E | 789 | 768 | 169.59 | |||
6 | E | 789 | 768 | 169.59 | |||
7 | E | 668 | 650 | 21.36 | |||
7 | E | 668 | 650 | 21.36 | |||
8 | E | 328 | 320 | 8.75 | |||
8 | E | 328 | 320 | 8.75 |
A | B | C |
---|---|---|
5.30575 | 0.28619 | 0.28619 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.273 |
C2 | 0.000 | 0.000 | 0.202 |
O3 | 0.000 | 0.000 | 1.344 |
H4 | 0.000 | 1.025 | -1.867 |
H5 | 0.888 | -0.513 | -1.867 |
H6 | -0.888 | -0.513 | -1.867 |
B1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.4745 | 2.6166 | 1.1849 | 1.1849 | 1.1849 | C2 | 1.4745 | 1.1422 | 2.3087 | 2.3087 | 2.3087 | O3 | 2.6166 | 1.1422 | 3.3705 | 3.3705 | 3.3705 | H4 | 1.1849 | 2.3087 | 3.3705 | 1.7755 | 1.7755 | H5 | 1.1849 | 2.3087 | 3.3705 | 1.7755 | 1.7755 | H6 | 1.1849 | 2.3087 | 3.3705 | 1.7755 | 1.7755 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | C2 | O3 | 180.000 | C2 | B1 | H4 | 120.097 | |
C2 | B1 | H5 | 120.097 | C2 | B1 | H6 | 120.097 | |
H4 | B1 | H5 | 97.054 | H4 | B1 | H6 | 97.054 | |
H5 | B1 | H6 | 97.054 |