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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 | -188.814940 |
Energy at 298.15K | -188.817567 |
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 | 3928 | 3557 | 83.59 | |||
2 | A | 3795 | 3437 | 120.39 | |||
3 | A | 3256 | 2949 | 96.11 | |||
4 | A | 3177 | 2877 | 20.17 | |||
5 | A | 1911 | 1731 | 92.66 | |||
6 | A | 1832 | 1659 | 89.52 | |||
7 | A | 1689 | 1529 | 23.30 | |||
8 | A | 1378 | 1248 | 19.08 | |||
9 | A | 1344 | 1217 | 4.66 | |||
10 | A | 533 | 482 | 286.33 | |||
11 | A | 325 | 294 | 123.66 | |||
12 | A | 156 | 141 | 13.73 | |||
13 | A | 111 | 101 | 9.98 | |||
14 | A | 83 | 75 | 148.06 | |||
15 | A | 35 | 32 | 28.68 |
A | B | C |
---|---|---|
2.39743 | 0.12151 | 0.11565 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 1.206 | -0.035 | -0.000 |
O2 | 2.148 | 0.199 | -0.000 |
O3 | -0.774 | -0.465 | -0.000 |
H4 | 2.653 | -0.624 | 0.000 |
C5 | -1.740 | 0.261 | 0.000 |
H6 | -1.655 | 1.340 | 0.000 |
H7 | -2.752 | -0.124 | 0.000 |
H1 | O2 | O3 | H4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
H1 | 0.9697 | 2.0265 | 1.5617 | 2.9617 | 3.1746 | 3.9591 | O2 | 0.9697 | 2.9959 | 0.9659 | 3.8884 | 3.9699 | 4.9097 | O3 | 2.0265 | 2.9959 | 3.4302 | 1.2091 | 2.0088 | 2.0071 | H4 | 1.5617 | 0.9659 | 3.4302 | 4.4814 | 4.7343 | 5.4275 | C5 | 2.9617 | 3.8884 | 1.2091 | 4.4814 | 1.0821 | 1.0820 | H6 | 3.1746 | 3.9699 | 2.0088 | 4.7343 | 1.0821 | 1.8289 | H7 | 3.9591 | 4.9097 | 2.0071 | 5.4275 | 1.0820 | 1.8289 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | H4 | 107.569 | H1 | O3 | C5 | 130.813 | |
O2 | H1 | O3 | 178.291 | O3 | C5 | H6 | 122.402 | |
O3 | C5 | H7 | 122.235 | H6 | C5 | H7 | 115.363 |