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 | -2476.803694 |
Energy at 298.15K | -2476.807766 |
HF Energy | -2476.555185 |
Nuclear repulsion energy | 183.117450 |
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 | 3215 | 3015 | 11.29 | |||
2 | A1 | 3114 | 2920 | 23.12 | |||
3 | A1 | 1558 | 1461 | 1.02 | |||
4 | A1 | 1425 | 1336 | 2.66 | |||
5 | A1 | 1040 | 975 | 25.73 | |||
6 | A1 | 568 | 532 | 0.45 | |||
7 | A1 | 228 | 214 | 0.00 | |||
8 | A2 | 3220 | 3019 | 0.00 | |||
9 | A2 | 1540 | 1444 | 0.00 | |||
10 | A2 | 928 | 870 | 0.00 | |||
11 | A2 | 141 | 132 | 0.00 | |||
12 | B1 | 3216 | 3016 | 28.96 | |||
13 | B1 | 1552 | 1455 | 20.54 | |||
14 | B1 | 961 | 902 | 13.52 | |||
15 | B1 | 149 | 139 | 0.22 | |||
16 | B2 | 3215 | 3015 | 5.06 | |||
17 | B2 | 3112 | 2919 | 27.73 | |||
18 | B2 | 1549 | 1452 | 17.37 | |||
19 | B2 | 1397 | 1310 | 6.87 | |||
20 | B2 | 919 | 862 | 0.20 | |||
21 | B2 | 585 | 549 | 0.10 |
A | B | C |
---|---|---|
0.36089 | 0.22170 | 0.14505 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.487 |
C2 | 0.000 | 1.483 | -0.845 |
C3 | 0.000 | -1.483 | -0.845 |
H4 | 0.000 | 2.421 | -0.284 |
H5 | 0.000 | -2.421 | -0.284 |
H6 | 0.900 | 1.424 | -1.460 |
H7 | -0.900 | 1.424 | -1.460 |
H8 | -0.900 | -1.424 | -1.460 |
H9 | 0.900 | -1.424 | -1.460 |
Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
Se1 | 1.9929 | 1.9929 | 2.5401 | 2.5401 | 2.5740 | 2.5740 | 2.5740 | 2.5740 | C2 | 1.9929 | 2.9662 | 1.0924 | 3.9437 | 1.0916 | 1.0916 | 3.1047 | 3.1047 | C3 | 1.9929 | 2.9662 | 3.9437 | 1.0924 | 3.1047 | 3.1047 | 1.0916 | 1.0916 | H4 | 2.5401 | 1.0924 | 3.9437 | 4.8411 | 1.7849 | 1.7849 | 4.1198 | 4.1198 | H5 | 2.5401 | 3.9437 | 1.0924 | 4.8411 | 4.1198 | 4.1198 | 1.7849 | 1.7849 | H6 | 2.5740 | 1.0916 | 3.1047 | 1.7849 | 4.1198 | 1.7996 | 3.3689 | 2.8479 | H7 | 2.5740 | 1.0916 | 3.1047 | 1.7849 | 4.1198 | 1.7996 | 2.8479 | 3.3689 | H8 | 2.5740 | 3.1047 | 1.0916 | 4.1198 | 1.7849 | 3.3689 | 2.8479 | 1.7996 | H9 | 2.5740 | 3.1047 | 1.0916 | 4.1198 | 1.7849 | 2.8479 | 3.3689 | 1.7996 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | H4 | 107.196 | Se1 | C2 | H6 | 109.638 | |
Se1 | C2 | H7 | 109.638 | Se1 | C3 | H5 | 107.196 | |
Se1 | C3 | H8 | 109.638 | Se1 | C3 | H9 | 109.638 | |
C2 | Se1 | C3 | 96.181 | H4 | C2 | H6 | 109.625 | |
H4 | C2 | H7 | 109.625 | H5 | C3 | H8 | 109.625 | |
H5 | C3 | H9 | 109.625 | H6 | C2 | H7 | 111.039 | |
H8 | C3 | H9 | 111.039 |