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 | -139.533148 |
Energy at 298.15K | -139.535337 |
HF Energy | -139.140167 |
Nuclear repulsion energy | 54.749281 |
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' | 3819 | 3584 | 123.43 | |||
2 | A' | 3232 | 3033 | 4.99 | |||
3 | A' | 1838 | 1725 | 321.97 | |||
4 | A' | 1426 | 1339 | 0.94 | |||
5 | A' | 1055 | 991 | 191.42 | |||
6 | A' | 954 | 895 | 13.59 | |||
7 | A' | 663 | 622 | 92.65 | |||
8 | A' | 343 | 322 | 17.64 | |||
9 | A" | 3311 | 3108 | 0.10 | |||
10 | A" | 828 | 777 | 54.44 | |||
11 | A" | 637 | 598 | 96.81 | |||
12 | A" | 332 | 311 | 1.13 |
A | B | C |
---|---|---|
6.87276 | 0.26845 | 0.26438 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.040 | 1.394 | 0.000 |
B2 | 0.040 | 0.004 | 0.000 |
O3 | 0.040 | -1.325 | 0.000 |
H4 | 0.040 | 1.965 | 0.921 |
H5 | 0.040 | 1.965 | -0.921 |
H6 | -0.849 | -1.709 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3899 | 2.7189 | 1.0841 | 1.0841 | 3.2281 | B2 | 1.3899 | 1.3291 | 2.1671 | 2.1671 | 1.9305 | O3 | 2.7189 | 1.3291 | 3.4171 | 3.4171 | 0.9691 | H4 | 1.0841 | 2.1671 | 3.4171 | 1.8422 | 3.8915 | H5 | 1.0841 | 2.1671 | 3.4171 | 1.8422 | 3.8915 | H6 | 3.2281 | 1.9305 | 0.9691 | 3.8915 | 3.8915 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.828 | |
B2 | C1 | H5 | 121.828 | B2 | O3 | H6 | 113.350 | |
H4 | C1 | H5 | 116.345 |