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 | -873.213954 |
Energy at 298.15K | |
HF Energy | -872.808004 |
Nuclear repulsion energy | 192.744607 |
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 | 2251 | 2251 | 139.26 | |||
2 | A1 | 2243 | 2243 | 16.30 | |||
3 | A1 | 2221 | 2221 | 66.31 | |||
4 | A1 | 971 | 971 | 74.22 | |||
5 | A1 | 946 | 946 | 1.84 | |||
6 | A1 | 908 | 908 | 191.97 | |||
7 | A1 | 573 | 573 | 6.21 | |||
8 | A1 | 387 | 387 | 0.56 | |||
9 | A1 | 97 | 97 | 1.39 | |||
10 | A2 | 2248 | 2248 | 0.00 | |||
11 | A2 | 962 | 962 | 0.00 | |||
12 | A2 | 717 | 717 | 0.00 | |||
13 | A2 | 423 | 423 | 0.00 | |||
14 | A2 | 84 | 84 | 0.00 | |||
15 | B1 | 2253 | 2253 | 233.98 | |||
16 | B1 | 2229 | 2229 | 25.27 | |||
17 | B1 | 966 | 966 | 77.02 | |||
18 | B1 | 603 | 603 | 9.53 | |||
19 | B1 | 319 | 319 | 20.08 | |||
20 | B1 | 101 | 101 | 0.06 | |||
21 | B2 | 2250 | 2250 | 76.35 | |||
22 | B2 | 2239 | 2239 | 96.35 | |||
23 | B2 | 963 | 963 | 36.85 | |||
24 | B2 | 895 | 895 | 331.05 | |||
25 | B2 | 729 | 729 | 294.53 | |||
26 | B2 | 466 | 466 | 7.96 | |||
27 | B2 | 439 | 439 | 16.96 |
A | B | C |
---|---|---|
0.30928 | 0.06620 | 0.05778 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.897 |
Si2 | 0.000 | 1.939 | -0.422 |
Si3 | 0.000 | -1.939 | -0.422 |
H4 | 1.197 | 0.000 | 1.771 |
H5 | -1.197 | 0.000 | 1.771 |
H6 | 0.000 | 3.154 | 0.421 |
H7 | 0.000 | -3.154 | 0.421 |
H8 | 1.200 | 1.963 | -1.286 |
H9 | -1.200 | 1.963 | -1.286 |
H10 | -1.200 | -1.963 | -1.286 |
H11 | 1.200 | -1.963 | -1.286 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3449 | 2.3449 | 1.4823 | 1.4823 | 3.1900 | 3.1900 | 3.1721 | 3.1721 | 3.1721 | 3.1721 | Si2 | 2.3449 | 3.8778 | 3.1624 | 3.1624 | 1.4790 | 5.1624 | 1.4793 | 1.4793 | 4.1733 | 4.1733 | Si3 | 2.3449 | 3.8778 | 3.1624 | 3.1624 | 5.1624 | 1.4790 | 4.1733 | 4.1733 | 1.4793 | 1.4793 | H4 | 1.4823 | 3.1624 | 3.1624 | 2.3950 | 3.6339 | 3.6339 | 3.6331 | 4.3530 | 4.3530 | 3.6331 | H5 | 1.4823 | 3.1624 | 3.1624 | 2.3950 | 3.6339 | 3.6339 | 4.3530 | 3.6331 | 3.6331 | 4.3530 | H6 | 3.1900 | 1.4790 | 5.1624 | 3.6339 | 3.6339 | 6.3085 | 2.4026 | 2.4026 | 5.5268 | 5.5268 | H7 | 3.1900 | 5.1624 | 1.4790 | 3.6339 | 3.6339 | 6.3085 | 5.5268 | 5.5268 | 2.4026 | 2.4026 | H8 | 3.1721 | 1.4793 | 4.1733 | 3.6331 | 4.3530 | 2.4026 | 5.5268 | 2.4006 | 4.6026 | 3.9270 | H9 | 3.1721 | 1.4793 | 4.1733 | 4.3530 | 3.6331 | 2.4026 | 5.5268 | 2.4006 | 3.9270 | 4.6026 | H10 | 3.1721 | 4.1733 | 1.4793 | 4.3530 | 3.6331 | 5.5268 | 2.4026 | 4.6026 | 3.9270 | 2.4006 | H11 | 3.1721 | 4.1733 | 1.4793 | 3.6331 | 4.3530 | 5.5268 | 2.4026 | 3.9270 | 4.6026 | 2.4006 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.036 | S1 | S2 | H8 | 110.019 | |
S1 | S2 | H9 | 110.019 | S1 | S3 | H7 | 111.036 | |
S1 | S3 | H10 | 110.019 | S1 | S3 | H11 | 110.019 | |
S2 | S1 | S3 | 111.553 | S2 | S1 | H4 | 109.359 | |
S2 | S1 | H5 | 109.359 | S3 | S1 | H4 | 109.359 | |
S3 | S1 | H5 | 109.359 | H4 | S1 | H5 | 107.772 | |
H6 | S2 | H8 | 108.620 | H6 | S2 | H9 | 108.620 | |
H7 | S3 | H10 | 108.620 | H7 | S3 | H11 | 108.620 | |
H8 | S2 | H9 | 108.466 | H10 | S3 | H11 | 108.466 |