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 | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -189.709044 |
Energy at 298.15K | -189.712199 |
HF Energy | -189.184255 |
Nuclear repulsion energy | 74.388748 |
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 | 3784 | 3585 | 36.71 | |||
2 | A | 3298 | 3125 | 5.94 | |||
3 | A | 3157 | 2990 | 10.22 | |||
4 | A | 1446 | 1370 | 9.48 | |||
5 | A | 1399 | 1325 | 43.26 | |||
6 | A | 1214 | 1150 | 35.02 | |||
7 | A | 1162 | 1101 | 11.67 | |||
8 | A | 868 | 822 | 6.54 | |||
9 | A | 763 | 723 | 33.32 | |||
10 | A | 495 | 469 | 1.52 | |||
11 | A | 293 | 277 | 29.27 | |||
12 | A | 188 | 178 | 109.21 |
A | B | C |
---|---|---|
1.73119 | 0.37684 | 0.32174 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.139 | 0.268 | 0.109 |
O2 | 0.068 | -0.571 | -0.073 |
O3 | -1.132 | 0.238 | -0.079 |
H4 | 1.050 | 1.278 | -0.310 |
H5 | 2.077 | -0.295 | 0.050 |
H6 | -1.452 | 0.063 | 0.822 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3719 | 2.2781 | 1.0962 | 1.0957 | 2.6950 | O2 | 1.3719 | 1.4473 | 2.1059 | 2.0307 | 1.8750 | O3 | 2.2781 | 1.4473 | 2.4274 | 3.2548 | 0.9719 | H4 | 1.0962 | 2.1059 | 2.4274 | 1.9122 | 3.0027 | H5 | 1.0957 | 2.0307 | 3.2548 | 1.9122 | 3.6300 | H6 | 2.6950 | 1.8750 | 0.9719 | 3.0027 | 3.6300 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 107.786 | O2 | C1 | H4 | 116.693 | |
O2 | C1 | H5 | 110.257 | O2 | O3 | H6 | 99.752 | |
H4 | C1 | H5 | 121.479 |