Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -115.425366 |
Energy at 298.15K | -115.429548 |
HF Energy | -115.048280 |
Nuclear repulsion energy | 40.129561 |
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' | 3842 | 3701 | ||||
2 | A' | 3141 | 3025 | ||||
3 | A' | 3003 | 2893 | ||||
4 | A' | 1509 | 1454 | ||||
5 | A' | 1486 | 1431 | ||||
6 | A' | 1406 | 1355 | ||||
7 | A' | 1103 | 1062 | ||||
8 | A' | 1075 | 1036 | ||||
9 | A" | 3060 | 2947 | ||||
10 | A" | 1492 | 1437 | ||||
11 | A" | 1173 | 1130 | ||||
12 | A" | 348 | 335 |
A | B | C |
---|---|---|
4.18451 | 0.82492 | 0.79507 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.047 | 0.659 | 0.000 |
O2 | -0.047 | -0.760 | 0.000 |
H3 | -1.102 | 0.983 | 0.000 |
H4 | 0.441 | 1.089 | 0.899 |
H5 | 0.441 | 1.089 | -0.899 |
H6 | 0.880 | -1.032 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4193 | 1.1032 | 1.1105 | 1.1105 | 1.9280 | O2 | 1.4193 | 2.0374 | 2.1142 | 2.1142 | 0.9660 | H3 | 1.1032 | 2.0374 | 1.7892 | 1.7892 | 2.8258 | H4 | 1.1105 | 2.1142 | 1.7892 | 1.7989 | 2.3453 | H5 | 1.1105 | 2.1142 | 1.7892 | 1.7989 | 2.3453 | H6 | 1.9280 | 0.9660 | 2.8258 | 2.3453 | 2.3453 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 106.302 | O2 | C1 | H3 | 107.084 | |
O2 | C1 | H4 | 112.818 | O2 | C1 | H5 | 112.818 | |
H3 | C1 | H4 | 107.855 | H3 | C1 | H5 | 107.855 | |
H4 | C1 | H5 | 108.186 |