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 | 2A" |
hartrees | |
---|---|
Energy at 0K | -189.694542 |
Energy at 298.15K | -189.698218 |
HF Energy | -189.199772 |
Nuclear repulsion energy | 74.261252 |
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' | 3205 | 3052 | 11.23 | |||
2 | A' | 3096 | 2948 | 15.26 | |||
3 | A' | 1534 | 1461 | 6.91 | |||
4 | A' | 1482 | 1412 | 1.46 | |||
5 | A' | 1224 | 1166 | 4.01 | |||
6 | A' | 1122 | 1069 | 11.21 | |||
7 | A' | 950 | 904 | 16.04 | |||
8 | A' | 495 | 471 | 5.86 | |||
9 | A" | 3197 | 3045 | 16.10 | |||
10 | A" | 1521 | 1449 | 5.84 | |||
11 | A" | 1162 | 1106 | 0.86 | |||
12 | A" | 169 | 161 | 0.35 |
A | B | C |
---|---|---|
1.67546 | 0.37759 | 0.32771 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.006 | -0.461 | 0.000 |
O2 | 0.000 | 0.582 | 0.000 |
O3 | -1.222 | 0.022 | 0.000 |
H4 | 1.964 | 0.065 | 0.000 |
H5 | 0.889 | -1.070 | 0.900 |
H6 | 0.889 | -1.070 | -0.900 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4493 | 2.2804 | 1.0928 | 1.0930 | 1.0930 | O2 | 1.4493 | 1.3446 | 2.0308 | 2.0808 | 2.0808 | O3 | 2.2804 | 1.3446 | 3.1866 | 2.5418 | 2.5418 | H4 | 1.0928 | 2.0308 | 3.1866 | 1.8040 | 1.8040 | H5 | 1.0930 | 2.0808 | 2.5418 | 1.8040 | 1.8000 | H6 | 1.0930 | 2.0808 | 2.5418 | 1.8040 | 1.8000 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 109.356 | O2 | C1 | H4 | 105.181 | |
O2 | C1 | H5 | 109.061 | O2 | C1 | H6 | 109.061 | |
H4 | C1 | H5 | 111.242 | H4 | C1 | H6 | 111.242 | |
H5 | C1 | H6 | 110.857 |