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 | -139.596266 |
Energy at 298.15K | -139.598381 |
HF Energy | -139.158934 |
Nuclear repulsion energy | 54.307010 |
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' | 3813 | 3732 | ||||
2 | A' | 3175 | 3107 | ||||
3 | A' | 1773 | 1736 | ||||
4 | A' | 1348 | 1319 | ||||
5 | A' | 1059 | 1037 | ||||
6 | A' | 918 | 898 | ||||
7 | A' | 613 | 600 | ||||
8 | A' | 322 | 315 | ||||
9 | A" | 3268 | 3199 | ||||
10 | A" | 795 | 778 | ||||
11 | A" | 633 | 619 | ||||
12 | A" | 314 | 307 |
A | B | C |
---|---|---|
6.64253 | 0.26402 | 0.25996 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.041 | 1.407 | 0.000 |
B2 | 0.041 | -0.002 | 0.000 |
O3 | 0.041 | -1.338 | 0.000 |
H4 | 0.041 | 1.979 | 0.936 |
H5 | 0.041 | 1.979 | -0.936 |
H6 | -0.864 | -1.686 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4091 | 2.7455 | 1.0969 | 1.0969 | 3.2234 | B2 | 1.4091 | 1.3364 | 2.1906 | 2.1906 | 1.9125 | O3 | 2.7455 | 1.3364 | 3.4464 | 3.4464 | 0.9700 | H4 | 1.0969 | 2.1906 | 3.4464 | 1.8727 | 3.8895 | H5 | 1.0969 | 2.1906 | 3.4464 | 1.8727 | 3.8895 | H6 | 3.2234 | 1.9125 | 0.9700 | 3.8895 | 3.8895 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.389 | |
B2 | C1 | H5 | 121.389 | B2 | O3 | H6 | 111.038 | |
H4 | C1 | H5 | 117.222 |