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 | -139.647560 |
Energy at 298.15K | -139.649719 |
HF Energy | -139.202266 |
Nuclear repulsion energy | 54.803807 |
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' | 3870 | 3697 | 142.83 | |||
2 | A' | 3195 | 3053 | 4.90 | |||
3 | A' | 1800 | 1719 | 362.49 | |||
4 | A' | 1388 | 1326 | 1.56 | |||
5 | A' | 1034 | 988 | 156.03 | |||
6 | A' | 942 | 900 | 14.47 | |||
7 | A' | 617 | 589 | 85.94 | |||
8 | A' | 342 | 326 | 16.41 | |||
9 | A" | 3280 | 3133 | 0.01 | |||
10 | A" | 798 | 762 | 48.29 | |||
11 | A" | 619 | 591 | 95.56 | |||
12 | A" | 331 | 317 | 1.63 |
A | B | C |
---|---|---|
6.88869 | 0.26863 | 0.26453 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.040 | 1.394 | 0.000 |
B2 | 0.040 | 0.002 | 0.000 |
O3 | 0.040 | -1.325 | 0.000 |
H4 | 0.040 | 1.962 | 0.921 |
H5 | 0.040 | 1.962 | -0.921 |
H6 | -0.846 | -1.701 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3920 | 2.7196 | 1.0817 | 1.0817 | 3.2201 | B2 | 1.3920 | 1.3277 | 2.1649 | 2.1649 | 1.9205 | O3 | 2.7196 | 1.3277 | 3.4135 | 3.4135 | 0.9629 | H4 | 1.0817 | 2.1649 | 3.4135 | 1.8420 | 3.8795 | H5 | 1.0817 | 2.1649 | 3.4135 | 1.8420 | 3.8795 | H6 | 3.2201 | 1.9205 | 0.9629 | 3.8795 | 3.8795 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.628 | |
B2 | C1 | H5 | 121.628 | B2 | O3 | H6 | 112.987 | |
H4 | C1 | H5 | 116.743 |