Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -189.678963 |
Energy at 298.15K | -189.682103 |
HF Energy | -189.178629 |
Nuclear repulsion energy | 74.093322 |
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 | 3801 | 3575 | 49.45 | |||
2 | A | 3387 | 3186 | 2.31 | |||
3 | A | 3233 | 3041 | 9.46 | |||
4 | A | 1481 | 1393 | 5.63 | |||
5 | A | 1367 | 1286 | 54.43 | |||
6 | A | 1210 | 1138 | 25.85 | |||
7 | A | 1183 | 1113 | 24.56 | |||
8 | A | 927 | 872 | 19.33 | |||
9 | A | 794 | 747 | 33.54 | |||
10 | A | 482 | 453 | 1.96 | |||
11 | A | 268 | 252 | 28.33 | |||
12 | A | 192 | 181 | 143.54 |
A | B | C |
---|---|---|
1.72529 | 0.37382 | 0.31782 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.146 | 0.268 | 0.116 |
O2 | 0.077 | -0.571 | -0.086 |
O3 | -1.132 | 0.260 | -0.065 |
H4 | 1.053 | 1.266 | -0.283 |
H5 | 2.064 | -0.295 | 0.051 |
H6 | -1.548 | -0.092 | 0.740 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3734 | 2.2850 | 1.0796 | 1.0793 | 2.7877 | O2 | 1.3734 | 1.4674 | 2.0899 | 2.0112 | 1.8842 | O3 | 2.2850 | 1.4674 | 2.4158 | 3.2465 | 0.9724 | H4 | 1.0796 | 2.0899 | 2.4158 | 1.8897 | 3.1076 | H5 | 1.0793 | 2.0112 | 3.2465 | 1.8897 | 3.6826 | H6 | 2.7877 | 1.8842 | 0.9724 | 3.1076 | 3.6826 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 107.049 | O2 | C1 | H4 | 116.346 | |
O2 | C1 | H5 | 109.586 | O2 | O3 | H6 | 99.099 | |
H4 | C1 | H5 | 122.165 |