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 | -115.361781 |
Energy at 298.15K | -115.365965 |
HF Energy | -115.034354 |
Nuclear repulsion energy | 40.234234 |
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' | 3829 | 3594 | 19.23 | |||
2 | A' | 3204 | 3007 | 29.58 | |||
3 | A' | 3071 | 2883 | 47.33 | |||
4 | A' | 1573 | 1476 | 3.29 | |||
5 | A' | 1539 | 1445 | 5.53 | |||
6 | A' | 1432 | 1344 | 33.75 | |||
7 | A' | 1124 | 1055 | 17.86 | |||
8 | A' | 1095 | 1028 | 97.83 | |||
9 | A" | 3130 | 2938 | 67.60 | |||
10 | A" | 1560 | 1464 | 2.04 | |||
11 | A" | 1206 | 1132 | 0.95 | |||
12 | A" | 346 | 325 | 136.56 |
A | B | C |
---|---|---|
4.24753 | 0.82640 | 0.79687 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.047 | 0.664 | 0.000 |
O2 | -0.047 | -0.757 | 0.000 |
H3 | -1.093 | 0.974 | 0.000 |
H4 | 0.439 | 1.079 | 0.893 |
H5 | 0.439 | 1.079 | -0.893 |
H6 | 0.874 | -1.052 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4210 | 1.0910 | 1.0978 | 1.0978 | 1.9474 | O2 | 1.4210 | 2.0226 | 2.0986 | 2.0986 | 0.9673 | H3 | 1.0910 | 2.0226 | 1.7760 | 1.7760 | 2.8239 | H4 | 1.0978 | 2.0986 | 1.7760 | 1.7854 | 2.3509 | H5 | 1.0978 | 2.0986 | 1.7760 | 1.7854 | 2.3509 | H6 | 1.9474 | 0.9673 | 2.8239 | 2.3509 | 2.3509 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 107.738 | O2 | C1 | H3 | 106.515 | |
O2 | C1 | H4 | 112.216 | O2 | C1 | H5 | 112.216 | |
H3 | C1 | H4 | 108.464 | H3 | C1 | H5 | 108.464 | |
H4 | C1 | H5 | 108.819 |