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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -2701.344096 |
Energy at 298.15K | -2701.346475 |
HF Energy | -2700.323808 |
Nuclear repulsion energy | 448.870414 |
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 | 3717 | 3602 | 43.70 | |||
2 | A | 1113 | 1079 | 72.40 | |||
3 | A | 993 | 962 | 59.91 | |||
4 | A | 684 | 663 | 82.17 | |||
5 | A | 355 | 344 | 68.62 | |||
6 | A | 331 | 321 | 8.06 | |||
7 | A | 254 | 246 | 0.71 | |||
8 | A | 174 | 169 | 69.92 | |||
9 | B | 3713 | 3599 | 216.79 | |||
10 | B | 1154 | 1119 | 131.37 | |||
11 | B | 1064 | 1031 | 110.71 | |||
12 | B | 693 | 672 | 154.18 | |||
13 | B | 358 | 347 | 62.75 | |||
14 | B | 333 | 323 | 42.26 | |||
15 | B | 285 | 276 | 29.41 |
A | B | C |
---|---|---|
0.13704 | 0.13183 | 0.12745 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.135 |
O2 | 0.000 | 1.440 | 0.854 |
O3 | 0.000 | -1.440 | 0.854 |
O4 | 1.359 | 0.031 | -1.000 |
O5 | -1.359 | -0.031 | -1.000 |
H6 | 1.610 | -0.902 | -1.141 |
H7 | -1.610 | 0.902 | -1.141 |
Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Se1 | 1.6094 | 1.6094 | 1.7706 | 1.7706 | 2.2442 | 2.2442 | O2 | 1.6094 | 2.8796 | 2.6958 | 2.7290 | 3.4727 | 2.6202 | O3 | 1.6094 | 2.8796 | 2.7290 | 2.6958 | 2.6202 | 3.4727 | O4 | 1.7706 | 2.6958 | 2.7290 | 2.7180 | 0.9768 | 3.0972 | O5 | 1.7706 | 2.7290 | 2.6958 | 2.7180 | 3.0972 | 0.9768 | H6 | 2.2442 | 3.4727 | 2.6202 | 0.9768 | 3.0972 | 3.6913 | H7 | 2.2442 | 2.6202 | 3.4727 | 3.0972 | 0.9768 | 3.6913 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | O4 | H6 | 105.894 | Se1 | O5 | H7 | 105.894 | |
O2 | Se1 | O3 | 126.925 | O2 | Se1 | O4 | 105.701 | |
O2 | Se1 | O5 | 107.589 | O3 | Se1 | O4 | 107.589 | |
O3 | Se1 | O5 | 105.701 | O4 | Se1 | O5 | 100.263 |