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 | -367.620434 |
Energy at 298.15K | -367.628426 |
Nuclear repulsion energy | 111.841848 |
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 | 3168 | 2951 | 14.18 | |||
2 | A1 | 3093 | 2881 | 5.14 | |||
3 | A1 | 2175 | 2026 | 120.00 | |||
4 | A1 | 1573 | 1466 | 5.56 | |||
5 | A1 | 1424 | 1326 | 11.81 | |||
6 | A1 | 989 | 921 | 150.58 | |||
7 | A1 | 957 | 892 | 15.31 | |||
8 | A1 | 651 | 606 | 3.94 | |||
9 | A1 | 204 | 190 | 1.66 | |||
10 | A2 | 3164 | 2948 | 0.00 | |||
11 | A2 | 1565 | 1458 | 0.00 | |||
12 | A2 | 955 | 890 | 0.00 | |||
13 | A2 | 632 | 589 | 0.00 | |||
14 | A2 | 144 | 134 | 0.00 | |||
15 | B1 | 3165 | 2949 | 24.34 | |||
16 | B1 | 2170 | 2021 | 175.67 | |||
17 | B1 | 1576 | 1468 | 12.92 | |||
18 | B1 | 971 | 905 | 89.64 | |||
19 | B1 | 476 | 443 | 20.48 | |||
20 | B1 | 157 | 146 | 0.02 | |||
21 | B2 | 3167 | 2951 | 7.20 | |||
22 | B2 | 3090 | 2879 | 9.65 | |||
23 | B2 | 1567 | 1460 | 3.32 | |||
24 | B2 | 1417 | 1320 | 24.93 | |||
25 | B2 | 969 | 903 | 246.05 | |||
26 | B2 | 733 | 683 | 27.38 | |||
27 | B2 | 708 | 659 | 25.44 |
A | B | C |
---|---|---|
0.53874 | 0.18707 | 0.15451 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.562 |
H2 | -1.216 | 0.000 | 1.450 |
H3 | 1.216 | 0.000 | 1.450 |
C4 | 0.000 | 1.592 | -0.525 |
C5 | 0.000 | -1.592 | -0.525 |
H6 | 0.000 | 2.490 | 0.101 |
H7 | 0.000 | -2.490 | 0.101 |
H8 | 0.887 | 1.622 | -1.166 |
H9 | -0.887 | 1.622 | -1.166 |
H10 | -0.887 | -1.622 | -1.166 |
H11 | 0.887 | -1.622 | -1.166 |
Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 1.5056 | 1.5056 | 1.9279 | 1.9279 | 2.5325 | 2.5325 | 2.5303 | 2.5303 | 2.5303 | 2.5303 | H2 | 1.5056 | 2.4315 | 2.8132 | 2.8132 | 3.0820 | 3.0820 | 3.7276 | 3.0955 | 3.0955 | 3.7276 | H3 | 1.5056 | 2.4315 | 2.8132 | 2.8132 | 3.0820 | 3.0820 | 3.0955 | 3.7276 | 3.7276 | 3.0955 | C4 | 1.9279 | 2.8132 | 2.8132 | 3.1849 | 1.0943 | 4.1303 | 1.0948 | 1.0948 | 3.3955 | 3.3955 | C5 | 1.9279 | 2.8132 | 2.8132 | 3.1849 | 4.1303 | 1.0943 | 3.3955 | 3.3955 | 1.0948 | 1.0948 | H6 | 2.5325 | 3.0820 | 3.0820 | 1.0943 | 4.1303 | 4.9804 | 1.7736 | 1.7736 | 4.3932 | 4.3932 | H7 | 2.5325 | 3.0820 | 3.0820 | 4.1303 | 1.0943 | 4.9804 | 4.3932 | 4.3932 | 1.7736 | 1.7736 | H8 | 2.5303 | 3.7276 | 3.0955 | 1.0948 | 3.3955 | 1.7736 | 4.3932 | 1.7738 | 3.6970 | 3.2437 | H9 | 2.5303 | 3.0955 | 3.7276 | 1.0948 | 3.3955 | 1.7736 | 4.3932 | 1.7738 | 3.2437 | 3.6970 | H10 | 2.5303 | 3.0955 | 3.7276 | 3.3955 | 1.0948 | 4.3932 | 1.7736 | 3.6970 | 3.2437 | 1.7738 | H11 | 2.5303 | 3.7276 | 3.0955 | 3.3955 | 1.0948 | 4.3932 | 1.7736 | 3.2437 | 3.6970 | 1.7738 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C4 | H6 | 110.810 | Si1 | C4 | H8 | 110.629 | |
Si1 | C4 | H9 | 110.629 | Si1 | C5 | H7 | 110.810 | |
Si1 | C5 | H10 | 110.629 | Si1 | C5 | H11 | 110.629 | |
H2 | Si1 | H3 | 107.701 | H2 | Si1 | C4 | 109.420 | |
H2 | Si1 | C5 | 109.420 | H3 | Si1 | C4 | 109.420 | |
H3 | Si1 | C5 | 109.420 | C4 | Si1 | C5 | 111.381 | |
H6 | C4 | H8 | 108.232 | H6 | C4 | H9 | 108.232 | |
H7 | C5 | H10 | 108.232 | H7 | C5 | H11 | 108.232 | |
H8 | C4 | H9 | 108.214 | H10 | C5 | H11 | 108.214 |