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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -2479.526549 |
Energy at 298.15K | -2479.530609 |
HF Energy | -2479.035659 |
Nuclear repulsion energy | 185.120873 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3161 | 3013 | ||||
2 | A1 | 3049 | 2906 | ||||
3 | A1 | 1472 | 1403 | ||||
4 | A1 | 1323 | 1261 | ||||
5 | A1 | 973 | 927 | ||||
6 | A1 | 598 | 570 | ||||
7 | A1 | 213 | 203 | ||||
8 | A2 | 3155 | 3007 | ||||
9 | A2 | 1451 | 1383 | ||||
10 | A2 | 896 | 854 | ||||
11 | A2 | 152 | 145 | ||||
12 | B1 | 3149 | 3002 | ||||
13 | B1 | 1460 | 1391 | ||||
14 | B1 | 927 | 883 | ||||
15 | B1 | 152 | 145 | ||||
16 | B2 | 3162 | 3014 | ||||
17 | B2 | 3053 | 2909 | ||||
18 | B2 | 1465 | 1397 | ||||
19 | B2 | 1298 | 1237 | ||||
20 | B2 | 855 | 815 | ||||
21 | B2 | 616 | 587 |
A | B | C |
---|---|---|
0.36699 | 0.22870 | 0.14913 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.482 |
C2 | 0.000 | 1.455 | -0.832 |
C3 | 0.000 | -1.455 | -0.832 |
H4 | 0.000 | 2.406 | -0.272 |
H5 | 0.000 | -2.406 | -0.272 |
H6 | 0.905 | 1.405 | -1.463 |
H7 | -0.905 | 1.405 | -1.463 |
H8 | -0.905 | -1.405 | -1.463 |
H9 | 0.905 | -1.405 | -1.463 |
Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
Se1 | 1.9602 | 1.9602 | 2.5211 | 2.5211 | 2.5648 | 2.5648 | 2.5648 | 2.5648 | C2 | 1.9602 | 2.9091 | 1.1043 | 3.9010 | 1.1046 | 1.1046 | 3.0654 | 3.0654 | C3 | 1.9602 | 2.9091 | 3.9010 | 1.1043 | 3.0654 | 3.0654 | 1.1046 | 1.1046 | H4 | 2.5211 | 1.1043 | 3.9010 | 4.8119 | 1.8003 | 1.8003 | 4.0946 | 4.0946 | H5 | 2.5211 | 3.9010 | 1.1043 | 4.8119 | 4.0946 | 4.0946 | 1.8003 | 1.8003 | H6 | 2.5648 | 1.1046 | 3.0654 | 1.8003 | 4.0946 | 1.8106 | 3.3434 | 2.8107 | H7 | 2.5648 | 1.1046 | 3.0654 | 1.8003 | 4.0946 | 1.8106 | 2.8107 | 3.3434 | H8 | 2.5648 | 3.0654 | 1.1046 | 4.0946 | 1.8003 | 3.3434 | 2.8107 | 1.8106 | H9 | 2.5648 | 3.0654 | 1.1046 | 4.0946 | 1.8003 | 2.8107 | 3.3434 | 1.8106 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | H4 | 107.390 | Se1 | C2 | H6 | 110.483 | |
Se1 | C2 | H7 | 110.483 | Se1 | C3 | H5 | 107.390 | |
Se1 | C3 | H8 | 110.483 | Se1 | C3 | H9 | 110.483 | |
C2 | Se1 | C3 | 95.807 | H4 | C2 | H6 | 109.174 | |
H4 | C2 | H7 | 109.174 | H5 | C3 | H8 | 109.174 | |
H5 | C3 | H9 | 109.174 | H6 | C2 | H7 | 110.077 | |
H8 | C3 | H9 | 110.077 |