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 | -2477.246926 |
Energy at 298.15K | -2477.251060 |
HF Energy | -2476.830687 |
Nuclear repulsion energy | 186.793270 |
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 | 3248 | 3055 | 7.64 | |||
2 | A1 | 3126 | 2941 | 25.78 | |||
3 | A1 | 1528 | 1437 | 0.42 | |||
4 | A1 | 1391 | 1308 | 4.31 | |||
5 | A1 | 1027 | 966 | 17.91 | |||
6 | A1 | 613 | 576 | 0.26 | |||
7 | A1 | 214 | 201 | 0.00 | |||
8 | A2 | 3241 | 3049 | 0.00 | |||
9 | A2 | 1506 | 1417 | 0.00 | |||
10 | A2 | 949 | 893 | 0.00 | |||
11 | A2 | 146 | 137 | 0.00 | |||
12 | B1 | 3234 | 3042 | 11.94 | |||
13 | B1 | 1517 | 1427 | 13.64 | |||
14 | B1 | 982 | 924 | 8.92 | |||
15 | B1 | 163 | 153 | 0.27 | |||
16 | B2 | 3249 | 3056 | 3.11 | |||
17 | B2 | 3131 | 2945 | 21.82 | |||
18 | B2 | 1520 | 1430 | 15.59 | |||
19 | B2 | 1365 | 1284 | 8.87 | |||
20 | B2 | 908 | 854 | 0.01 | |||
21 | B2 | 624 | 587 | 0.95 |
A | B | C |
---|---|---|
0.37323 | 0.23273 | 0.15160 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.478 |
C2 | 0.000 | 1.444 | -0.826 |
C3 | 0.000 | -1.444 | -0.826 |
H4 | 0.000 | 2.382 | -0.276 |
H5 | 0.000 | -2.382 | -0.276 |
H6 | 0.891 | 1.390 | -1.448 |
H7 | -0.891 | 1.390 | -1.448 |
H8 | -0.891 | -1.390 | -1.448 |
H9 | 0.891 | -1.390 | -1.448 |
Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
Se1 | 1.9458 | 1.9458 | 2.4982 | 2.4982 | 2.5369 | 2.5369 | 2.5369 | 2.5369 | C2 | 1.9458 | 2.8872 | 1.0877 | 3.8648 | 1.0880 | 1.0880 | 3.0344 | 3.0344 | C3 | 1.9458 | 2.8872 | 3.8648 | 1.0877 | 3.0344 | 3.0344 | 1.0880 | 1.0880 | H4 | 2.4982 | 1.0877 | 3.8648 | 4.7634 | 1.7757 | 1.7757 | 4.0485 | 4.0485 | H5 | 2.4982 | 3.8648 | 1.0877 | 4.7634 | 4.0485 | 4.0485 | 1.7757 | 1.7757 | H6 | 2.5369 | 1.0880 | 3.0344 | 1.7757 | 4.0485 | 1.7823 | 3.3015 | 2.7790 | H7 | 2.5369 | 1.0880 | 3.0344 | 1.7757 | 4.0485 | 1.7823 | 2.7790 | 3.3015 | H8 | 2.5369 | 3.0344 | 1.0880 | 4.0485 | 1.7757 | 3.3015 | 2.7790 | 1.7823 | H9 | 2.5369 | 3.0344 | 1.0880 | 4.0485 | 1.7757 | 2.7790 | 3.3015 | 1.7823 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | H4 | 107.485 | Se1 | C2 | H6 | 110.258 | |
Se1 | C2 | H7 | 110.258 | Se1 | C3 | H5 | 107.485 | |
Se1 | C3 | H8 | 110.258 | Se1 | C3 | H9 | 110.258 | |
C2 | Se1 | C3 | 95.792 | H4 | C2 | H6 | 109.401 | |
H4 | C2 | H7 | 109.401 | H5 | C3 | H8 | 109.401 | |
H5 | C3 | H9 | 109.401 | H6 | C2 | H7 | 109.994 | |
H8 | C3 | H9 | 109.994 |