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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -2477.164958 |
Energy at 298.15K | -2477.169143 |
HF Energy | -2476.800116 |
Nuclear repulsion energy | 186.578838 |
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 | 3267 | 3018 | 9.15 | |||
2 | A1 | 3163 | 2922 | 21.01 | |||
3 | A1 | 1571 | 1451 | 0.24 | |||
4 | A1 | 1424 | 1315 | 3.23 | |||
5 | A1 | 1045 | 965 | 22.85 | |||
6 | A1 | 613 | 566 | 0.46 | |||
7 | A1 | 227 | 210 | 0.04 | |||
8 | A2 | 3268 | 3018 | 0.00 | |||
9 | A2 | 1552 | 1433 | 0.00 | |||
10 | A2 | 943 | 871 | 0.00 | |||
11 | A2 | 163 | 150 | 0.00 | |||
12 | B1 | 3263 | 3014 | 17.90 | |||
13 | B1 | 1564 | 1444 | 13.12 | |||
14 | B1 | 979 | 905 | 11.24 | |||
15 | B1 | 167 | 154 | 0.34 | |||
16 | B2 | 3267 | 3018 | 3.10 | |||
17 | B2 | 3165 | 2923 | 22.02 | |||
18 | B2 | 1564 | 1444 | 14.97 | |||
19 | B2 | 1399 | 1292 | 10.03 | |||
20 | B2 | 918 | 848 | 0.38 | |||
21 | B2 | 633 | 584 | 0.39 |
A | B | C |
---|---|---|
0.38102 | 0.22823 | 0.15096 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.472 |
C2 | 0.000 | 1.459 | -0.818 |
C3 | 0.000 | -1.459 | -0.818 |
H4 | 0.000 | 2.389 | -0.253 |
H5 | 0.000 | -2.389 | -0.253 |
H6 | 0.894 | 1.413 | -1.435 |
H7 | -0.894 | 1.413 | -1.435 |
H8 | -0.894 | -1.413 | -1.435 |
H9 | 0.894 | -1.413 | -1.435 |
Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
Se1 | 1.9474 | 1.9474 | 2.4965 | 2.4965 | 2.5364 | 2.5364 | 2.5364 | 2.5364 | C2 | 1.9474 | 2.9181 | 1.0875 | 3.8890 | 1.0872 | 1.0872 | 3.0707 | 3.0707 | C3 | 1.9474 | 2.9181 | 3.8890 | 1.0875 | 3.0707 | 3.0707 | 1.0872 | 1.0872 | H4 | 2.4965 | 1.0875 | 3.8890 | 4.7775 | 1.7740 | 1.7740 | 4.0803 | 4.0803 | H5 | 2.4965 | 3.8890 | 1.0875 | 4.7775 | 4.0803 | 4.0803 | 1.7740 | 1.7740 | H6 | 2.5364 | 1.0872 | 3.0707 | 1.7740 | 4.0803 | 1.7873 | 3.3439 | 2.8262 | H7 | 2.5364 | 1.0872 | 3.0707 | 1.7740 | 4.0803 | 1.7873 | 2.8262 | 3.3439 | H8 | 2.5364 | 3.0707 | 1.0872 | 4.0803 | 1.7740 | 3.3439 | 2.8262 | 1.7873 | H9 | 2.5364 | 3.0707 | 1.0872 | 4.0803 | 1.7740 | 2.8262 | 3.3439 | 1.7873 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | H4 | 107.268 | Se1 | C2 | H6 | 110.152 | |
Se1 | C2 | H7 | 110.152 | Se1 | C3 | H5 | 107.268 | |
Se1 | C3 | H8 | 110.152 | Se1 | C3 | H9 | 110.152 | |
C2 | Se1 | C3 | 97.047 | H4 | C2 | H6 | 109.319 | |
H4 | C2 | H7 | 109.319 | H5 | C3 | H8 | 109.319 | |
H5 | C3 | H9 | 109.319 | H6 | C2 | H7 | 110.563 | |
H8 | C3 | H9 | 110.563 |