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 | -2479.518152 |
Energy at 298.15K | -2479.522240 |
HF Energy | -2479.042871 |
Nuclear repulsion energy | 186.206005 |
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 | 3195 | 3096 | 7.74 | |||
2 | A1 | 3073 | 2979 | 24.11 | |||
3 | A1 | 1465 | 1420 | 0.32 | |||
4 | A1 | 1319 | 1278 | 1.94 | |||
5 | A1 | 978 | 948 | 13.40 | |||
6 | A1 | 616 | 597 | 0.13 | |||
7 | A1 | 210 | 203 | 0.00 | |||
8 | A2 | 3188 | 3090 | 0.00 | |||
9 | A2 | 1446 | 1402 | 0.00 | |||
10 | A2 | 895 | 868 | 0.00 | |||
11 | A2 | 147 | 142 | 0.00 | |||
12 | B1 | 3181 | 3083 | 11.47 | |||
13 | B1 | 1457 | 1413 | 10.84 | |||
14 | B1 | 926 | 898 | 8.01 | |||
15 | B1 | 159 | 154 | 0.21 | |||
16 | B2 | 3196 | 3097 | 2.63 | |||
17 | B2 | 3078 | 2983 | 20.23 | |||
18 | B2 | 1458 | 1413 | 12.70 | |||
19 | B2 | 1296 | 1257 | 8.13 | |||
20 | B2 | 862 | 836 | 0.23 | |||
21 | B2 | 633 | 614 | 0.97 |
A | B | C |
---|---|---|
0.36877 | 0.23256 | 0.15100 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.481 |
C2 | 0.000 | 1.442 | -0.831 |
C3 | 0.000 | -1.442 | -0.831 |
H4 | 0.000 | 2.393 | -0.280 |
H5 | 0.000 | -2.393 | -0.280 |
H6 | 0.902 | 1.385 | -1.455 |
H7 | -0.902 | 1.385 | -1.455 |
H8 | -0.902 | -1.385 | -1.455 |
H9 | 0.902 | -1.385 | -1.455 |
Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
Se1 | 1.9498 | 1.9498 | 2.5106 | 2.5106 | 2.5459 | 2.5459 | 2.5459 | 2.5459 | C2 | 1.9498 | 2.8847 | 1.0985 | 3.8744 | 1.0985 | 1.0985 | 3.0330 | 3.0330 | C3 | 1.9498 | 2.8847 | 3.8744 | 1.0985 | 3.0330 | 3.0330 | 1.0985 | 1.0985 | H4 | 2.5106 | 1.0985 | 3.8744 | 4.7852 | 1.7916 | 1.7916 | 4.0581 | 4.0581 | H5 | 2.5106 | 3.8744 | 1.0985 | 4.7852 | 4.0581 | 4.0581 | 1.7916 | 1.7916 | H6 | 2.5459 | 1.0985 | 3.0330 | 1.7916 | 4.0581 | 1.8046 | 3.3065 | 2.7706 | H7 | 2.5459 | 1.0985 | 3.0330 | 1.7916 | 4.0581 | 1.8046 | 2.7706 | 3.3065 | H8 | 2.5459 | 3.0330 | 1.0985 | 4.0581 | 1.7916 | 3.3065 | 2.7706 | 1.8046 | H9 | 2.5459 | 3.0330 | 1.0985 | 4.0581 | 1.7916 | 2.7706 | 3.3065 | 1.8046 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | H4 | 107.589 | Se1 | C2 | H6 | 110.108 | |
Se1 | C2 | H7 | 110.108 | Se1 | C3 | H5 | 107.589 | |
Se1 | C3 | H8 | 110.108 | Se1 | C3 | H9 | 110.108 | |
C2 | Se1 | C3 | 95.419 | H4 | C2 | H6 | 109.267 | |
H4 | C2 | H7 | 109.267 | H5 | C3 | H8 | 109.267 | |
H5 | C3 | H9 | 109.267 | H6 | C2 | H7 | 110.445 | |
H8 | C3 | H9 | 110.445 |