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 | -871.855940 |
Energy at 298.15K | -871.863504 |
HF Energy | -871.440292 |
Nuclear repulsion energy | 190.978581 |
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 | 2209 | 2209 | ||||
2 | A1 | 2197 | 2197 | ||||
3 | A1 | 2179 | 2179 | ||||
4 | A1 | 942 | 942 | ||||
5 | A1 | 921 | 921 | ||||
6 | A1 | 880 | 880 | ||||
7 | A1 | 561 | 561 | ||||
8 | A1 | 385 | 385 | ||||
9 | A1 | 92 | 92 | ||||
10 | A2 | 2203 | 2203 | ||||
11 | A2 | 937 | 937 | ||||
12 | A2 | 703 | 703 | ||||
13 | A2 | 415 | 415 | ||||
14 | A2 | 73 | 73 | ||||
15 | B1 | 2209 | 2209 | ||||
16 | B1 | 2189 | 2189 | ||||
17 | B1 | 942 | 942 | ||||
18 | B1 | 592 | 592 | ||||
19 | B1 | 315 | 315 | ||||
20 | B1 | 94 | 94 | ||||
21 | B2 | 2207 | 2207 | ||||
22 | B2 | 2193 | 2193 | ||||
23 | B2 | 936 | 936 | ||||
24 | B2 | 867 | 867 | ||||
25 | B2 | 710 | 710 | ||||
26 | B2 | 460 | 460 | ||||
27 | B2 | 430 | 430 |
A | B | C |
---|---|---|
0.29589 | 0.06582 | 0.05710 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.923 |
Si2 | 0.000 | 1.944 | -0.432 |
Si3 | 0.000 | -1.944 | -0.432 |
H4 | 1.215 | 0.000 | 1.802 |
H5 | -1.215 | 0.000 | 1.802 |
H6 | 0.000 | 3.186 | 0.401 |
H7 | 0.000 | -3.186 | 0.401 |
H8 | 1.215 | 1.949 | -1.307 |
H9 | -1.215 | 1.949 | -1.307 |
H10 | -1.215 | -1.949 | -1.307 |
H11 | 1.215 | -1.949 | -1.307 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3697 | 2.3697 | 1.4995 | 1.4995 | 3.2286 | 3.2286 | 3.2011 | 3.2011 | 3.2011 | 3.2011 | Si2 | 2.3697 | 3.8875 | 3.2010 | 3.2010 | 1.4963 | 5.1973 | 1.4971 | 1.4971 | 4.1707 | 4.1707 | Si3 | 2.3697 | 3.8875 | 3.2010 | 3.2010 | 5.1973 | 1.4963 | 4.1707 | 4.1707 | 1.4971 | 1.4971 | H4 | 1.4995 | 3.2010 | 3.2010 | 2.4299 | 3.6864 | 3.6864 | 3.6691 | 4.4009 | 4.4009 | 3.6691 | H5 | 1.4995 | 3.2010 | 3.2010 | 2.4299 | 3.6864 | 3.6864 | 4.4009 | 3.6691 | 3.6691 | 4.4009 | H6 | 3.2286 | 1.4963 | 5.1973 | 3.6864 | 3.6864 | 6.3724 | 2.4341 | 2.4341 | 5.5466 | 5.5466 | H7 | 3.2286 | 5.1973 | 1.4963 | 3.6864 | 3.6864 | 6.3724 | 5.5466 | 5.5466 | 2.4341 | 2.4341 | H8 | 3.2011 | 1.4971 | 4.1707 | 3.6691 | 4.4009 | 2.4341 | 5.5466 | 2.4305 | 4.5937 | 3.8980 | H9 | 3.2011 | 1.4971 | 4.1707 | 4.4009 | 3.6691 | 2.4341 | 5.5466 | 2.4305 | 3.8980 | 4.5937 | H10 | 3.2011 | 4.1707 | 1.4971 | 4.4009 | 3.6691 | 5.5466 | 2.4341 | 4.5937 | 3.8980 | 2.4305 | H11 | 3.2011 | 4.1707 | 1.4971 | 3.6691 | 4.4009 | 5.5466 | 2.4341 | 3.8980 | 4.5937 | 2.4305 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.248 | S1 | S2 | H8 | 109.689 | |
S1 | S2 | H9 | 109.689 | S1 | S3 | H7 | 111.248 | |
S1 | S3 | H10 | 109.689 | S1 | S3 | H11 | 109.689 | |
S2 | S1 | S3 | 110.222 | S2 | S1 | H4 | 109.589 | |
S2 | S1 | H5 | 109.589 | S3 | S1 | H4 | 109.589 | |
S3 | S1 | H5 | 109.589 | H4 | S1 | H5 | 108.233 | |
H6 | S2 | H8 | 108.813 | H6 | S2 | H9 | 108.813 | |
H7 | S3 | H10 | 108.813 | H7 | S3 | H11 | 108.813 | |
H8 | S2 | H9 | 108.538 | H10 | S3 | H11 | 108.538 |