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 | -2701.190665 |
Energy at 298.15K | -2701.193063 |
HF Energy | -2700.269772 |
Nuclear repulsion energy | 450.479761 |
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 | 3796 | 3642 | 31.85 | |||
2 | A | 1108 | 1063 | 68.38 | |||
3 | A | 954 | 915 | 57.29 | |||
4 | A | 705 | 677 | 62.47 | |||
5 | A | 363 | 348 | 94.34 | |||
6 | A | 328 | 315 | 3.31 | |||
7 | A | 267 | 256 | 0.99 | |||
8 | A | 176 | 168 | 84.15 | |||
9 | B | 3793 | 3639 | 204.63 | |||
10 | B | 1149 | 1102 | 103.19 | |||
11 | B | 1034 | 992 | 74.67 | |||
12 | B | 721 | 692 | 140.22 | |||
13 | B | 366 | 352 | 86.40 | |||
14 | B | 340 | 326 | 43.81 | |||
15 | B | 270 | 259 | 40.00 |
A | B | C |
---|---|---|
0.13890 | 0.13208 | 0.12835 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.136 |
O2 | 0.000 | 1.437 | 0.849 |
O3 | 0.000 | -1.437 | 0.849 |
O4 | 1.351 | 0.015 | -0.998 |
O5 | -1.351 | -0.015 | -0.998 |
H6 | 1.602 | -0.918 | -1.121 |
H7 | -1.602 | 0.918 | -1.121 |
Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Se1 | 1.6046 | 1.6046 | 1.7636 | 1.7636 | 2.2335 | 2.2335 | O2 | 1.6046 | 2.8742 | 2.6946 | 2.7102 | 3.4635 | 2.5921 | O3 | 1.6046 | 2.8742 | 2.7102 | 2.6946 | 2.5921 | 3.4635 | O4 | 1.7636 | 2.6946 | 2.7102 | 2.7024 | 0.9736 | 3.0907 | O5 | 1.7636 | 2.7102 | 2.6946 | 2.7024 | 3.0907 | 0.9736 | H6 | 2.2335 | 3.4635 | 2.5921 | 0.9736 | 3.0907 | 3.6929 | H7 | 2.2335 | 2.5921 | 3.4635 | 3.0907 | 0.9736 | 3.6929 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | O4 | H6 | 105.718 | Se1 | O5 | H7 | 105.718 | |
O2 | Se1 | O3 | 127.173 | O2 | Se1 | O4 | 106.165 | |
O2 | Se1 | O5 | 107.058 | O3 | Se1 | O4 | 107.058 | |
O3 | Se1 | O5 | 106.165 | O4 | Se1 | O5 | 100.022 |