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 | -189.883453 |
Energy at 298.15K | -189.886109 |
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 | 4169 | 3746 | 123.39 | |||
2 | A | 4040 | 3630 | 106.92 | |||
3 | A | 3265 | 2933 | 98.03 | |||
4 | A | 3181 | 2858 | 43.98 | |||
5 | A | 2013 | 1808 | 153.85 | |||
6 | A | 1850 | 1663 | 114.50 | |||
7 | A | 1677 | 1507 | 15.91 | |||
8 | A | 1388 | 1247 | 21.45 | |||
9 | A | 1345 | 1208 | 0.61 | |||
10 | A | 473 | 425 | 192.24 | |||
11 | A | 337 | 303 | 125.54 | |||
12 | A | 161 | 145 | 26.78 | |||
13 | A | 146 | 131 | 0.96 | |||
14 | A | 65 | 59 | 165.62 | |||
15 | A | 55 | 49 | 48.77 |
A | B | C |
---|---|---|
1.42568 | 0.14745 | 0.13363 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 1.153 | -0.344 | -0.000 |
O2 | 1.942 | 0.185 | -0.000 |
O3 | -0.936 | -0.651 | -0.000 |
H4 | 2.662 | -0.429 | 0.001 |
C5 | -1.424 | 0.432 | 0.000 |
H6 | -0.819 | 1.338 | 0.000 |
H7 | -2.505 | 0.572 | -0.000 |
H1 | O2 | O3 | H4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
H1 | 0.9509 | 2.1107 | 1.5120 | 2.6909 | 2.5913 | 3.7707 | O2 | 0.9509 | 2.9973 | 0.9466 | 3.3756 | 2.9922 | 4.4644 | O3 | 2.1107 | 2.9973 | 3.6047 | 1.1880 | 1.9922 | 1.9901 | H4 | 1.5120 | 0.9466 | 3.6047 | 4.1760 | 3.9040 | 5.2635 | C5 | 2.6909 | 3.3756 | 1.1880 | 4.1760 | 1.0894 | 1.0901 | H6 | 2.5913 | 2.9922 | 1.9922 | 3.9040 | 1.0894 | 1.8515 | H7 | 3.7707 | 4.4644 | 1.9901 | 5.2635 | 1.0901 | 1.8515 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | H4 | 105.657 | H1 | O3 | C5 | 105.905 | |
O2 | H1 | O3 | 154.545 | O3 | C5 | H6 | 121.983 | |
O3 | C5 | H7 | 121.704 | H6 | C5 | H7 | 116.314 |