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 | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -189.701877 |
Energy at 298.15K | -189.705065 |
HF Energy | -189.180788 |
Nuclear repulsion energy | 74.630911 |
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 | 3888 | 3622 | 49.19 | |||
2 | A | 3391 | 3159 | 3.02 | |||
3 | A | 3245 | 3023 | 10.29 | |||
4 | A | 1498 | 1395 | 10.30 | |||
5 | A | 1421 | 1324 | 52.45 | |||
6 | A | 1232 | 1148 | 35.79 | |||
7 | A | 1198 | 1116 | 24.39 | |||
8 | A | 922 | 859 | 12.97 | |||
9 | A | 781 | 727 | 33.85 | |||
10 | A | 498 | 464 | 1.56 | |||
11 | A | 282 | 262 | 36.77 | |||
12 | A | 205 | 191 | 132.82 |
A | B | C |
---|---|---|
1.76535 | 0.37790 | 0.32210 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.145 | 0.257 | 0.109 |
O2 | 0.062 | -0.557 | -0.071 |
O3 | -1.122 | 0.241 | -0.077 |
H4 | 1.065 | 1.262 | -0.276 |
H5 | 2.062 | -0.305 | 0.031 |
H6 | -1.517 | 0.026 | 0.777 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3674 | 2.2753 | 1.0795 | 1.0781 | 2.7547 | O2 | 1.3674 | 1.4279 | 2.0874 | 2.0184 | 1.8848 | O3 | 2.2753 | 1.4279 | 2.4216 | 3.2323 | 0.9653 | H4 | 1.0795 | 2.0874 | 2.4216 | 1.8828 | 3.0500 | H5 | 1.0781 | 2.0184 | 3.2323 | 1.8828 | 3.6709 | H6 | 2.7547 | 1.8848 | 0.9653 | 3.0500 | 3.6709 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 108.949 | O2 | C1 | H4 | 116.608 | |
O2 | C1 | H5 | 110.689 | O2 | O3 | H6 | 102.188 | |
H4 | C1 | H5 | 121.543 |