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 | -186.837129 |
Energy at 298.15K | -186.840144 |
HF Energy | -186.712388 |
Nuclear repulsion energy | 73.181613 |
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 | 3813 | 3390 | 25.02 | |||
2 | A | 3602 | 3202 | 1.23 | |||
3 | A | 3415 | 3036 | 1.17 | |||
4 | A | 1630 | 1449 | 36.07 | |||
5 | A | 1566 | 1392 | 8.35 | |||
6 | A | 1357 | 1206 | 15.83 | |||
7 | A | 1236 | 1099 | 13.10 | |||
8 | A | 1094 | 972 | 9.25 | |||
9 | A | 890 | 792 | 10.64 | |||
10 | A | 488 | 434 | 1.63 | |||
11 | A | 294 | 261 | 7.10 | |||
12 | A | 145 | 129 | 71.12 |
A | B | C |
---|---|---|
1.66397 | 0.37665 | 0.30959 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.177 | 0.241 | -0.097 |
O2 | -0.034 | -0.591 | 0.031 |
O3 | 1.086 | 0.337 | -0.016 |
H4 | -1.089 | 1.266 | 0.302 |
H5 | -2.099 | -0.317 | 0.129 |
H6 | 1.831 | -0.368 | 0.031 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4194 | 2.2663 | 1.1034 | 1.1017 | 3.0710 | O2 | 1.4194 | 1.4558 | 2.1532 | 2.0854 | 1.8780 | O3 | 2.2663 | 1.4558 | 2.3865 | 3.2549 | 1.0266 | H4 | 1.1034 | 2.1532 | 2.3865 | 1.8858 | 3.3570 | H5 | 1.1017 | 2.0854 | 3.2549 | 1.8858 | 3.9312 | H6 | 3.0710 | 1.8780 | 1.0266 | 3.3570 | 3.9312 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 104.029 | O2 | C1 | H4 | 116.632 | |
O2 | C1 | H5 | 110.986 | O2 | O3 | H6 | 96.793 | |
H4 | C1 | H5 | 117.564 |