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 | -2698.952418 |
Energy at 298.15K | -2698.954849 |
HF Energy | -2698.029755 |
Nuclear repulsion energy | 451.863595 |
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 | 3685 | 3472 | 35.25 | |||
2 | A | 1156 | 1089 | 97.23 | |||
3 | A | 1040 | 980 | 58.38 | |||
4 | A | 709 | 668 | 81.46 | |||
5 | A | 371 | 350 | 87.62 | |||
6 | A | 335 | 316 | 8.29 | |||
7 | A | 263 | 248 | 1.75 | |||
8 | A | 168 | 158 | 88.42 | |||
9 | B | 3681 | 3468 | 230.07 | |||
10 | B | 1204 | 1135 | 147.38 | |||
11 | B | 1107 | 1043 | 93.03 | |||
12 | B | 726 | 684 | 160.25 | |||
13 | B | 370 | 348 | 94.76 | |||
14 | B | 339 | 320 | 37.10 | |||
15 | B | 293 | 276 | 42.26 |
A | B | C |
---|---|---|
0.14036 | 0.13240 | 0.12926 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.132 |
O2 | 0.000 | 1.431 | 0.851 |
O3 | 0.000 | -1.431 | 0.851 |
O4 | 1.345 | 0.002 | -0.996 |
O5 | -1.345 | -0.002 | -0.996 |
H6 | 1.615 | -0.937 | -1.080 |
H7 | -1.615 | 0.937 | -1.080 |
Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Se1 | 1.6017 | 1.6017 | 1.7548 | 1.7548 | 2.2258 | 2.2258 | O2 | 1.6017 | 2.8622 | 2.6944 | 2.6969 | 3.4563 | 2.5650 | O3 | 1.6017 | 2.8622 | 2.6969 | 2.6944 | 2.5650 | 3.4563 | O4 | 1.7548 | 2.6944 | 2.6969 | 2.6900 | 0.9814 | 3.1055 | O5 | 1.7548 | 2.6969 | 2.6944 | 2.6900 | 3.1055 | 0.9814 | H6 | 2.2258 | 3.4563 | 2.5650 | 0.9814 | 3.1055 | 3.7350 | H7 | 2.2258 | 2.5650 | 3.4563 | 3.1055 | 0.9814 | 3.7350 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | O4 | H6 | 105.352 | Se1 | O5 | H7 | 105.352 | |
O2 | Se1 | O3 | 126.622 | O2 | Se1 | O4 | 106.697 | |
O2 | Se1 | O5 | 106.836 | O3 | Se1 | O4 | 106.836 | |
O3 | Se1 | O5 | 106.697 | O4 | Se1 | O5 | 100.078 |