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 | -115.413176 |
Energy at 298.15K | -115.417334 |
HF Energy | -115.051524 |
Nuclear repulsion energy | 40.257792 |
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' | 3934 | 3707 | 28.34 | |||
2 | A' | 3223 | 3037 | 28.09 | |||
3 | A' | 3090 | 2912 | 58.38 | |||
4 | A' | 1564 | 1474 | 3.77 | |||
5 | A' | 1531 | 1443 | 8.71 | |||
6 | A' | 1396 | 1315 | 25.29 | |||
7 | A' | 1103 | 1040 | 20.26 | |||
8 | A' | 1080 | 1018 | 104.81 | |||
9 | A" | 3158 | 2976 | 58.07 | |||
10 | A" | 1551 | 1462 | 1.77 | |||
11 | A" | 1204 | 1135 | 1.36 | |||
12 | A" | 323 | 305 | 141.67 |
A | B | C |
---|---|---|
4.28453 | 0.82394 | 0.79531 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.047 | 0.667 | 0.000 |
O2 | -0.047 | -0.757 | 0.000 |
H3 | -1.089 | 0.975 | 0.000 |
H4 | 0.440 | 1.072 | 0.891 |
H5 | 0.440 | 1.072 | -0.891 |
H6 | 0.863 | -1.067 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4246 | 1.0869 | 1.0927 | 1.0927 | 1.9589 | O2 | 1.4246 | 2.0218 | 2.0922 | 2.0922 | 0.9614 | H3 | 1.0869 | 2.0218 | 1.7722 | 1.7722 | 2.8255 | H4 | 1.0927 | 2.0922 | 1.7722 | 1.7813 | 2.3560 | H5 | 1.0927 | 2.0922 | 1.7722 | 1.7813 | 2.3560 | H6 | 1.9589 | 0.9614 | 2.8255 | 2.3560 | 2.3560 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 108.818 | O2 | C1 | H3 | 106.442 | |
O2 | C1 | H4 | 111.753 | O2 | C1 | H5 | 111.753 | |
H3 | C1 | H4 | 108.794 | H3 | C1 | H5 | 108.794 | |
H4 | C1 | H5 | 109.195 |