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 | 1A |
hartrees | |
---|---|
Energy at 0K | -190.805003 |
Energy at 298.15K | -190.807818 |
Nuclear repulsion energy |
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 | 3775 | 3738 | 76.29 | |||
2 | A | 3545 | 3509 | 321.09 | |||
3 | A | 2898 | 2869 | 72.95 | |||
4 | A | 2830 | 2802 | 74.93 | |||
5 | A | 1741 | 1723 | 90.95 | |||
6 | A | 1608 | 1592 | 71.59 | |||
7 | A | 1476 | 1461 | 19.08 | |||
8 | A | 1226 | 1214 | 6.66 | |||
9 | A | 1158 | 1147 | 6.80 | |||
10 | A | 526 | 520 | 72.48 | |||
11 | A | 366 | 362 | 101.07 | |||
12 | A | 182 | 180 | 31.15 | |||
13 | A | 168 | 166 | 0.12 | |||
14 | A | 75 | 74 | 36.98 | |||
15 | A | 63 | 62 | 119.99 |
A | B | C |
---|---|---|
1.34474 | 0.16150 | 0.14431 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 1.049 | -0.370 | -0.011 |
O2 | 1.852 | 0.190 | -0.029 |
O3 | -0.884 | -0.671 | -0.007 |
H4 | 2.578 | -0.412 | 0.195 |
C5 | -1.363 | 0.445 | 0.011 |
H6 | -0.723 | 1.355 | 0.041 |
H7 | -2.466 | 0.601 | -0.002 |
H1 | O2 | O3 | H4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
H1 | 0.9799 | 1.9562 | 1.5442 | 2.5464 | 2.4738 | 3.6469 | O2 | 0.9799 | 2.8689 | 0.9690 | 3.2262 | 2.8277 | 4.3385 | O3 | 1.9562 | 2.8689 | 3.4783 | 1.2146 | 2.0330 | 2.0299 | H4 | 1.5442 | 0.9690 | 3.4783 | 4.0381 | 3.7477 | 5.1492 | C5 | 2.5464 | 3.2262 | 1.2146 | 4.0381 | 1.1132 | 1.1140 | H6 | 2.4738 | 2.8277 | 2.0330 | 3.7477 | 1.1132 | 1.9001 | H7 | 3.6469 | 4.3385 | 2.0299 | 5.1492 | 1.1140 | 1.9001 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | H4 | 104.809 | H1 | O3 | C5 | 104.406 | |
O2 | H1 | O3 | 153.938 | O3 | C5 | H6 | 121.637 | |
O3 | C5 | H7 | 121.254 | H6 | C5 | H7 | 117.109 |