Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -2698.210702 |
Energy at 298.15K | -2698.212155 |
HF Energy | -2697.594118 |
Nuclear repulsion energy | 428.107914 |
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 | 3572 | 3442 | 30.56 | |||
2 | A | 1064 | 1025 | 62.38 | |||
3 | A | 766 | 738 | 33.04 | |||
4 | A | 586 | 564 | 50.27 | |||
5 | A | 308 | 297 | 76.72 | |||
6 | A | 259 | 250 | 31.52 | |||
7 | A | 218 | 210 | 3.81 | |||
8 | A | 82 | 79 | 110.31 | |||
9 | B | 3570 | 3440 | 169.86 | |||
10 | B | 1085 | 1045 | 59.23 | |||
11 | B | 825 | 795 | 18.71 | |||
12 | B | 616 | 594 | 114.35 | |||
13 | B | 279 | 269 | 17.80 | |||
14 | B | 264 | 254 | 95.80 | |||
15 | B | 176 | 170 | 153.41 |
A | B | C |
---|---|---|
0.12624 | 0.11856 | 0.11599 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.135 |
O2 | 0.000 | 1.513 | 0.926 |
O3 | 0.000 | -1.513 | 0.926 |
O4 | 1.377 | -0.026 | -1.078 |
O5 | -1.377 | 0.026 | -1.078 |
H6 | 1.809 | -0.914 | -1.079 |
H7 | -1.809 | 0.914 | -1.079 |
Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Se1 | 1.7076 | 1.7076 | 1.8352 | 1.8352 | 2.3626 | 2.3626 | O2 | 1.7076 | 3.0264 | 2.8778 | 2.8506 | 3.6311 | 2.7668 | O3 | 1.7076 | 3.0264 | 2.8506 | 2.8778 | 2.7668 | 3.6311 | O4 | 1.8352 | 2.8778 | 2.8506 | 2.7539 | 0.9876 | 3.3213 | O5 | 1.8352 | 2.8506 | 2.8778 | 2.7539 | 3.3213 | 0.9876 | H6 | 2.3626 | 3.6311 | 2.7668 | 0.9876 | 3.3213 | 4.0533 | H7 | 2.3626 | 2.7668 | 3.6311 | 3.3213 | 0.9876 | 4.0533 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | O4 | H6 | 109.986 | Se1 | O5 | H7 | 109.986 | |
O2 | Se1 | O3 | 124.783 | O2 | Se1 | O4 | 108.588 | |
O2 | Se1 | O5 | 107.095 | O3 | Se1 | O4 | 107.095 | |
O3 | Se1 | O5 | 108.588 | O4 | Se1 | O5 | 97.238 |