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 | -73.206451 |
Energy at 298.15K | -73.208058 |
HF Energy | -72.659158 |
Nuclear repulsion energy | 96.822134 |
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 | 3545 | 3425 | 73.63 | |||
2 | A | 1017 | 983 | 40.78 | |||
3 | A | 837 | 809 | 74.12 | |||
4 | A | 521 | 503 | 125.95 | |||
5 | A | 325 | 314 | 148.41 | |||
6 | A | 273 | 264 | 12.25 | |||
7 | A | 218 | 210 | 9.19 | |||
8 | A | 169 | 163 | 23.87 | |||
9 | B | 3542 | 3422 | 113.94 | |||
10 | B | 1039 | 1004 | 91.90 | |||
11 | B | 883 | 853 | 111.28 | |||
12 | B | 530 | 512 | 167.55 | |||
13 | B | 276 | 267 | 26.49 | |||
14 | B | 263 | 254 | 90.35 | |||
15 | B | 212 | 205 | 83.87 |
A | B | C |
---|---|---|
0.11927 | 0.11556 | 0.11542 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.163 |
O2 | 0.000 | 1.506 | 0.917 |
O3 | 0.000 | -1.506 | 0.917 |
O4 | 1.440 | 0.101 | -1.082 |
O5 | -1.440 | -0.101 | -1.082 |
H6 | 1.661 | -0.803 | -1.455 |
H7 | -1.661 | 0.803 | -1.455 |
Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Se1 | 1.6836 | 1.6836 | 1.9067 | 1.9067 | 2.4541 | 2.4541 | O2 | 1.6836 | 3.0112 | 2.8358 | 2.9413 | 3.7031 | 2.9797 | O3 | 1.6836 | 3.0112 | 2.9413 | 2.8358 | 2.9797 | 3.7031 | O4 | 1.9067 | 2.8358 | 2.9413 | 2.8874 | 1.0024 | 3.2013 | O5 | 1.9067 | 2.9413 | 2.8358 | 2.8874 | 3.2013 | 1.0024 | H6 | 2.4541 | 3.7031 | 2.9797 | 1.0024 | 3.2013 | 3.6894 | H7 | 2.4541 | 2.9797 | 3.7031 | 3.2013 | 1.0024 | 3.6894 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | O4 | H6 | 111.199 | Se1 | O5 | H7 | 111.199 | |
O2 | Se1 | O3 | 126.834 | O2 | Se1 | O4 | 104.174 | |
O2 | Se1 | O5 | 109.861 | O3 | Se1 | O4 | 109.861 | |
O3 | Se1 | O5 | 104.174 | O4 | Se1 | O5 | 98.435 |