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 | -186.836620 |
Energy at 298.15K | -186.839634 |
HF Energy | -186.712376 |
Nuclear repulsion energy | 73.177258 |
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 | 3813 | 3325 | 24.99 | |||
2 | A | 3601 | 3140 | 1.23 | |||
3 | A | 3415 | 2977 | 1.17 | |||
4 | A | 1630 | 1421 | 36.03 | |||
5 | A | 1566 | 1365 | 8.36 | |||
6 | A | 1357 | 1183 | 15.83 | |||
7 | A | 1236 | 1077 | 13.10 | |||
8 | A | 1094 | 953 | 9.25 | |||
9 | A | 891 | 776 | 10.63 | |||
10 | A | 488 | 426 | 1.63 | |||
11 | A | 293 | 256 | 7.10 | |||
12 | A | 144 | 126 | 71.15 |
A | B | C |
---|---|---|
1.66364 | 0.37661 | 0.30956 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.177 | 0.241 | -0.097 |
O2 | -0.034 | -0.591 | 0.031 |
O3 | 1.086 | 0.337 | -0.016 |
H4 | -1.089 | 1.266 | 0.302 |
H5 | -2.099 | -0.317 | 0.129 |
H6 | 1.831 | -0.368 | 0.030 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4196 | 2.2664 | 1.1034 | 1.1018 | 3.0711 | O2 | 1.4196 | 1.4558 | 2.1534 | 2.0856 | 1.8780 | O3 | 2.2664 | 1.4558 | 2.3866 | 3.2551 | 1.0266 | H4 | 1.1034 | 2.1534 | 2.3866 | 1.8859 | 3.3571 | H5 | 1.1018 | 2.0856 | 3.2551 | 1.8859 | 3.9314 | H6 | 3.0711 | 1.8780 | 1.0266 | 3.3571 | 3.9314 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 104.026 | O2 | C1 | H4 | 116.630 | |
O2 | C1 | H5 | 110.986 | O2 | O3 | H6 | 96.794 | |
H4 | C1 | H5 | 117.567 |