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 | 2A" |
hartrees | |
---|---|
Energy at 0K | -152.784529 |
Energy at 298.15K | -152.787175 |
HF Energy | -152.324795 |
Nuclear repulsion energy | 63.406332 |
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' | 3330 | 3330 | ||||
2 | A' | 3202 | 3202 | ||||
3 | A' | 3000 | 3000 | ||||
4 | A' | 1610 | 1610 | ||||
5 | A' | 1491 | 1491 | ||||
6 | A' | 1422 | 1422 | ||||
7 | A' | 1152 | 1152 | ||||
8 | A' | 966 | 966 | ||||
9 | A' | 503 | 503 | ||||
10 | A" | 982 | 982 | ||||
11 | A" | 733 | 733 | ||||
12 | A" | 437 | 437 |
A | B | C |
---|---|---|
2.22668 | 0.37900 | 0.32388 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.434 | 0.000 |
H2 | 0.314 | 1.494 | 0.000 |
C3 | 1.056 | -0.547 | 0.000 |
O4 | -1.192 | 0.130 | 0.000 |
H5 | 2.099 | -0.256 | 0.000 |
H6 | 0.789 | -1.597 | 0.000 |
C1 | H2 | C3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.1061 | 1.4413 | 1.2302 | 2.2093 | 2.1788 | H2 | 1.1061 | 2.1721 | 2.0324 | 2.4995 | 3.1277 | C3 | 1.4413 | 2.1721 | 2.3478 | 1.0832 | 1.0833 | O4 | 1.2302 | 2.0324 | 2.3478 | 3.3137 | 2.6282 | H5 | 2.2093 | 2.4995 | 1.0832 | 3.3137 | 1.8752 | H6 | 2.1788 | 3.1277 | 1.0833 | 2.6282 | 1.8752 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 121.477 | C1 | C3 | H6 | 118.632 | |
H2 | C1 | C3 | 116.390 | H2 | C1 | O4 | 120.802 | |
C3 | C1 | O4 | 122.808 | H5 | C3 | H6 | 119.891 |