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 | -139.662404 |
Energy at 298.15K | -139.664502 |
HF Energy | -139.201855 |
Nuclear repulsion energy | 54.680051 |
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' | 3832 | 3690 | ||||
2 | A' | 3183 | 3065 | ||||
3 | A' | 1784 | 1717 | ||||
4 | A' | 1370 | 1319 | ||||
5 | A' | 1020 | 982 | ||||
6 | A' | 931 | 896 | ||||
7 | A' | 581 | 559 | ||||
8 | A' | 327 | 315 | ||||
9 | A" | 3269 | 3148 | ||||
10 | A" | 784 | 755 | ||||
11 | A" | 616 | 594 | ||||
12 | A" | 321 | 309 |
A | B | C |
---|---|---|
6.84101 | 0.26741 | 0.26337 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.041 | 1.398 | 0.000 |
B2 | 0.041 | 0.003 | 0.000 |
O3 | 0.041 | -1.329 | 0.000 |
H4 | 0.041 | 1.965 | 0.923 |
H5 | 0.041 | 1.965 | -0.923 |
H6 | -0.852 | -1.697 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3951 | 2.7265 | 1.0830 | 1.0830 | 3.2208 | B2 | 1.3951 | 1.3314 | 2.1684 | 2.1684 | 1.9198 | O3 | 2.7265 | 1.3314 | 3.4206 | 3.4206 | 0.9657 | H4 | 1.0830 | 2.1684 | 3.4206 | 1.8452 | 3.8804 | H5 | 1.0830 | 2.1684 | 3.4206 | 1.8452 | 3.8804 | H6 | 3.2208 | 1.9198 | 0.9657 | 3.8804 | 3.8804 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.586 | |
B2 | C1 | H5 | 121.586 | B2 | O3 | H6 | 112.405 | |
H4 | C1 | H5 | 116.829 |