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 | -114.632196 |
Energy at 298.15K | -114.636394 |
HF Energy | -114.395630 |
Nuclear repulsion energy | 39.190760 |
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' | 3453 | 3349 | ||||
2 | A' | 3115 | 3021 | ||||
3 | A' | 2986 | 2896 | ||||
4 | A' | 1595 | 1547 | ||||
5 | A' | 1530 | 1484 | ||||
6 | A' | 1410 | 1367 | ||||
7 | A' | 1082 | 1049 | ||||
8 | A' | 972 | 943 | ||||
9 | A" | 3025 | 2934 | ||||
10 | A" | 1579 | 1531 | ||||
11 | A" | 1161 | 1126 | ||||
12 | A" | 381 | 369 |
A | B | C |
---|---|---|
4.16547 | 0.77418 | 0.74615 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.048 | 0.690 | 0.000 |
O2 | -0.048 | -0.786 | 0.000 |
H3 | -1.103 | 0.982 | 0.000 |
H4 | 0.434 | 1.119 | 0.895 |
H5 | 0.434 | 1.119 | -0.895 |
H6 | 0.905 | -1.074 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4760 | 1.0953 | 1.1031 | 1.1031 | 2.0046 | O2 | 1.4760 | 2.0590 | 2.1592 | 2.1592 | 0.9953 | H3 | 1.0953 | 2.0590 | 1.7839 | 1.7839 | 2.8738 | H4 | 1.1031 | 2.1592 | 1.7839 | 1.7900 | 2.4148 | H5 | 1.1031 | 2.1592 | 1.7839 | 1.7900 | 2.4148 | H6 | 2.0046 | 0.9953 | 2.8738 | 2.4148 | 2.4148 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 106.800 | O2 | C1 | H3 | 105.448 | |
O2 | C1 | H4 | 112.890 | O2 | C1 | H5 | 112.890 | |
H3 | C1 | H4 | 108.481 | H3 | C1 | H5 | 108.481 | |
H4 | C1 | H5 | 108.458 |