| |
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 | -2477.217920 |
| Energy at 298.15K | -2477.222023 |
| HF Energy | -2476.799478 |
| Nuclear repulsion energy | 185.473732 |
| 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 | 3191 | 3039 | 10.48 | |||
| 2 | A1 | 3088 | 2941 | 20.98 | |||
| 3 | A1 | 1536 | 1463 | 0.15 | |||
| 4 | A1 | 1385 | 1319 | 3.45 | |||
| 5 | A1 | 1017 | 969 | 20.79 | |||
| 6 | A1 | 588 | 560 | 0.41 | |||
| 7 | A1 | 221 | 210 | 0.05 | |||
| 8 | A2 | 3191 | 3039 | 0.00 | |||
| 9 | A2 | 1517 | 1445 | 0.00 | |||
| 10 | A2 | 918 | 874 | 0.00 | |||
| 11 | A2 | 157 | 150 | 0.00 | |||
| 12 | B1 | 3187 | 3035 | 20.33 | |||
| 13 | B1 | 1529 | 1456 | 12.15 | |||
| 14 | B1 | 955 | 909 | 10.94 | |||
| 15 | B1 | 161 | 153 | 0.31 | |||
| 16 | B2 | 3191 | 3039 | 3.99 | |||
| 17 | B2 | 3091 | 2944 | 22.19 | |||
| 18 | B2 | 1529 | 1456 | 14.15 | |||
| 19 | B2 | 1361 | 1296 | 11.02 | |||
| 20 | B2 | 895 | 852 | 0.38 | |||
| 21 | B2 | 608 | 579 | 0.35 |
| A | B | C |
|---|---|---|
| 0.37346 | 0.22682 | 0.14925 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.477 |
| C2 | 0.000 | 1.464 | -0.827 |
| C3 | 0.000 | -1.464 | -0.827 |
| H4 | 0.000 | 2.400 | -0.262 |
| H5 | 0.000 | -2.400 | -0.262 |
| H6 | 0.899 | 1.412 | -1.446 |
| H7 | -0.899 | 1.412 | -1.446 |
| H8 | -0.899 | -1.412 | -1.446 |
| H9 | 0.899 | -1.412 | -1.446 |
| Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Se1 | 1.9602 | 1.9602 | 2.5114 | 2.5114 | 2.5502 | 2.5502 | 2.5502 | 2.5502 | C2 | 1.9602 | 2.9272 | 1.0934 | 3.9047 | 1.0931 | 1.0931 | 3.0763 | 3.0763 | C3 | 1.9602 | 2.9272 | 3.9047 | 1.0934 | 3.0763 | 3.0763 | 1.0931 | 1.0931 | H4 | 2.5114 | 1.0934 | 3.9047 | 4.8002 | 1.7850 | 1.7850 | 4.0921 | 4.0921 | H5 | 2.5114 | 3.9047 | 1.0934 | 4.8002 | 4.0921 | 4.0921 | 1.7850 | 1.7850 | H6 | 2.5502 | 1.0931 | 3.0763 | 1.7850 | 4.0921 | 1.7979 | 3.3484 | 2.8247 | H7 | 2.5502 | 1.0931 | 3.0763 | 1.7850 | 4.0921 | 1.7979 | 2.8247 | 3.3484 | H8 | 2.5502 | 3.0763 | 1.0931 | 4.0921 | 1.7850 | 3.3484 | 2.8247 | 1.7979 | H9 | 2.5502 | 3.0763 | 1.0931 | 4.0921 | 1.7850 | 2.8247 | 3.3484 | 1.7979 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | C2 | H4 | 107.225 | Se1 | C2 | H6 | 110.011 | |
| Se1 | C2 | H7 | 110.011 | Se1 | C3 | H5 | 107.225 | |
| Se1 | C3 | H8 | 110.011 | Se1 | C3 | H9 | 110.011 | |
| C2 | Se1 | C3 | 96.604 | H4 | C2 | H6 | 109.441 | |
| H4 | C2 | H7 | 109.441 | H5 | C3 | H8 | 109.441 | |
| H5 | C3 | H9 | 109.441 | H6 | C2 | H7 | 110.645 | |
| H8 | C3 | H9 | 110.645 |