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 | -139.673684 |
Energy at 298.15K | -139.676242 |
HF Energy | -139.257274 |
Nuclear repulsion energy | 54.092315 |
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 | 3102 | 2948 | 0.02 | |||
2 | A1 | 2007 | 1908 | 104.75 | |||
3 | A1 | 1381 | 1313 | 24.12 | |||
4 | A1 | 825 | 784 | 0.00 | |||
5 | E | 3196 | 3037 | 0.59 | |||
5 | E | 3196 | 3037 | 0.59 | |||
6 | E | 1508 | 1433 | 9.85 | |||
6 | E | 1508 | 1433 | 9.85 | |||
7 | E | 945 | 898 | 25.48 | |||
7 | E | 945 | 898 | 25.48 | |||
8 | E | 366 | 348 | 7.88 | |||
8 | E | 366 | 348 | 7.88 |
A | B | C |
---|---|---|
5.33882 | 0.26257 | 0.26257 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.299 |
B2 | 0.000 | 0.000 | 0.240 |
O3 | 0.000 | 0.000 | 1.455 |
H4 | 0.000 | 1.022 | -1.681 |
H5 | 0.885 | -0.511 | -1.681 |
H6 | -0.885 | -0.511 | -1.681 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5392 | 2.7537 | 1.0911 | 1.0911 | 1.0911 | B2 | 1.5392 | 1.2144 | 2.1763 | 2.1763 | 2.1763 | O3 | 2.7537 | 1.2144 | 3.2982 | 3.2982 | 3.2982 | H4 | 1.0911 | 2.1763 | 3.2982 | 1.7700 | 1.7700 | H5 | 1.0911 | 2.1763 | 3.2982 | 1.7700 | 1.7700 | H6 | 1.0911 | 2.1763 | 3.2982 | 1.7700 | 1.7700 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 110.507 | |
B2 | C1 | H5 | 110.507 | B2 | C1 | H6 | 110.507 | |
H4 | C1 | H5 | 108.416 | H4 | C1 | H6 | 108.416 | |
H5 | C1 | H6 | 108.416 |