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 | -2477.302761 |
Energy at 298.15K | -2477.306812 |
HF Energy | -2476.830377 |
Nuclear repulsion energy | 185.753897 |
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 | 3208 | 3079 | ||||
2 | A1 | 3095 | 2970 | ||||
3 | A1 | 1518 | 1457 | ||||
4 | A1 | 1381 | 1325 | ||||
5 | A1 | 1015 | 974 | ||||
6 | A1 | 591 | 567 | ||||
7 | A1 | 211 | 202 | ||||
8 | A2 | 3198 | 3069 | ||||
9 | A2 | 1498 | 1437 | ||||
10 | A2 | 936 | 899 | ||||
11 | A2 | 134 | 129 | ||||
12 | B1 | 3192 | 3063 | ||||
13 | B1 | 1509 | 1448 | ||||
14 | B1 | 969 | 930 | ||||
15 | B1 | 149 | 143 | ||||
16 | B2 | 3209 | 3079 | ||||
17 | B2 | 3098 | 2973 | ||||
18 | B2 | 1512 | 1451 | ||||
19 | B2 | 1356 | 1301 | ||||
20 | B2 | 895 | 859 | ||||
21 | B2 | 603 | 578 |
A | B | C |
---|---|---|
0.36820 | 0.23034 | 0.14979 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.482 |
C2 | 0.000 | 1.452 | -0.833 |
C3 | 0.000 | -1.452 | -0.833 |
H4 | 0.000 | 2.392 | -0.282 |
H5 | 0.000 | -2.392 | -0.282 |
H6 | 0.893 | 1.395 | -1.455 |
H7 | -0.893 | 1.395 | -1.455 |
H8 | -0.893 | -1.395 | -1.455 |
H9 | 0.893 | -1.395 | -1.455 |
Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
Se1 | 1.9586 | 1.9586 | 2.5114 | 2.5114 | 2.5486 | 2.5486 | 2.5486 | 2.5486 | C2 | 1.9586 | 2.9038 | 1.0896 | 3.8834 | 1.0900 | 1.0900 | 3.0477 | 3.0477 | C3 | 1.9586 | 2.9038 | 3.8834 | 1.0896 | 3.0477 | 3.0477 | 1.0900 | 1.0900 | H4 | 2.5114 | 1.0896 | 3.8834 | 4.7845 | 1.7799 | 1.7799 | 4.0638 | 4.0638 | H5 | 2.5114 | 3.8834 | 1.0896 | 4.7845 | 4.0638 | 4.0638 | 1.7799 | 1.7799 | H6 | 2.5486 | 1.0900 | 3.0477 | 1.7799 | 4.0638 | 1.7858 | 3.3122 | 2.7895 | H7 | 2.5486 | 1.0900 | 3.0477 | 1.7799 | 4.0638 | 1.7858 | 2.7895 | 3.3122 | H8 | 2.5486 | 3.0477 | 1.0900 | 4.0638 | 1.7799 | 3.3122 | 2.7895 | 1.7858 | H9 | 2.5486 | 3.0477 | 1.0900 | 4.0638 | 1.7799 | 2.7895 | 3.3122 | 1.7858 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | H4 | 107.503 | Se1 | C2 | H6 | 110.151 | |
Se1 | C2 | H7 | 110.151 | Se1 | C3 | H5 | 107.503 | |
Se1 | C3 | H8 | 110.151 | Se1 | C3 | H9 | 110.151 | |
C2 | Se1 | C3 | 95.683 | H4 | C2 | H6 | 109.498 | |
H4 | C2 | H7 | 109.498 | H5 | C3 | H8 | 109.498 | |
H5 | C3 | H9 | 109.498 | H6 | C2 | H7 | 110.000 | |
H8 | C3 | H9 | 110.000 |