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 | -310.017714 |
Energy at 298.15K | -310.019502 |
HF Energy | -309.415066 |
Nuclear repulsion energy | 147.502472 |
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 | 3547 | 3424 | 75.71 | |||
2 | A | 1031 | 995 | 34.81 | |||
3 | A | 868 | 838 | 76.85 | |||
4 | A | 565 | 546 | 119.14 | |||
5 | A | 330 | 318 | 166.98 | |||
6 | A | 292 | 282 | 1.09 | |||
7 | A | 236 | 227 | 8.14 | |||
8 | A | 179 | 173 | 46.20 | |||
9 | B | 3543 | 3420 | 132.16 | |||
10 | B | 1050 | 1013 | 98.16 | |||
11 | B | 917 | 885 | 105.91 | |||
12 | B | 575 | 555 | 172.10 | |||
13 | B | 291 | 281 | 51.63 | |||
14 | B | 284 | 274 | 80.46 | |||
15 | B | 205 | 197 | 89.13 |
A | B | C |
---|---|---|
0.12240 | 0.11890 | 0.11861 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.156 |
O2 | 0.000 | 1.495 | 0.911 |
O3 | 0.000 | -1.495 | 0.911 |
O4 | 1.411 | 0.072 | -1.065 |
O5 | -1.411 | -0.072 | -1.065 |
H6 | 1.641 | -0.832 | -1.415 |
H7 | -1.641 | 0.832 | -1.415 |
Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Se1 | 1.6748 | 1.6748 | 1.8672 | 1.8672 | 2.4190 | 2.4190 | O2 | 1.6748 | 2.9892 | 2.8143 | 2.8900 | 3.6767 | 2.9228 | O3 | 1.6748 | 2.9892 | 2.8900 | 2.8143 | 2.9228 | 3.6767 | O4 | 1.8672 | 2.8143 | 2.8900 | 2.8255 | 0.9966 | 3.1642 | O5 | 1.8672 | 2.8900 | 2.8143 | 2.8255 | 3.1642 | 0.9966 | H6 | 2.4190 | 3.6767 | 2.9228 | 0.9966 | 3.1642 | 3.6793 | H7 | 2.4190 | 2.9228 | 3.6767 | 3.1642 | 0.9966 | 3.6793 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | O4 | H6 | 111.635 | Se1 | O5 | H7 | 111.635 | |
O2 | Se1 | O3 | 126.360 | O2 | Se1 | O4 | 105.100 | |
O2 | Se1 | O5 | 109.239 | O3 | Se1 | O4 | 109.239 | |
O3 | Se1 | O5 | 105.100 | O4 | Se1 | O5 | 98.335 |