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 | -139.649664 |
Energy at 298.15K | -139.651899 |
HF Energy | -139.164829 |
Nuclear repulsion energy | 55.042188 |
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' | 3921 | 3714 | 144.70 | |||
2 | A' | 3223 | 3053 | 8.89 | |||
3 | A' | 1847 | 1749 | 320.24 | |||
4 | A' | 1389 | 1316 | 1.77 | |||
5 | A' | 1045 | 989 | 162.67 | |||
6 | A' | 959 | 909 | 17.87 | |||
7 | A' | 672 | 636 | 75.68 | |||
8 | A' | 375 | 355 | 15.77 | |||
9 | A" | 3307 | 3133 | 0.25 | |||
10 | A" | 808 | 765 | 43.73 | |||
11 | A" | 631 | 598 | 82.56 | |||
12 | A" | 334 | 316 | 1.25 |
A | B | C |
---|---|---|
6.95179 | 0.27118 | 0.26697 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.040 | 1.387 | 0.000 |
B2 | 0.040 | 0.002 | 0.000 |
O3 | 0.040 | -1.318 | 0.000 |
H4 | 0.040 | 1.957 | 0.919 |
H5 | 0.040 | 1.957 | -0.919 |
H6 | -0.838 | -1.704 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3854 | 2.7051 | 1.0814 | 1.0814 | 3.2135 | B2 | 1.3854 | 1.3197 | 2.1605 | 2.1605 | 1.9184 | O3 | 2.7051 | 1.3197 | 3.4015 | 3.4015 | 0.9587 | H4 | 1.0814 | 2.1605 | 3.4015 | 1.8382 | 3.8754 | H5 | 1.0814 | 2.1605 | 3.4015 | 1.8382 | 3.8754 | H6 | 3.2135 | 1.9184 | 0.9587 | 3.8754 | 3.8754 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.796 | |
B2 | C1 | H5 | 121.796 | B2 | O3 | H6 | 113.758 | |
H4 | C1 | H5 | 116.408 |