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 | -871.832116 |
Energy at 298.15K | -871.839743 |
HF Energy | -871.440406 |
Nuclear repulsion energy | 191.202847 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | ?a | 955 | 955 | 73.54 | |||
2 | ?a | 955 | 955 | 78.38 | |||
3 | A1 | 2238 | 2238 | 129.08 | |||
4 | A1 | 2227 | 2227 | 31.78 | |||
5 | A1 | 2210 | 2210 | 73.75 | |||
6 | A1 | 934 | 934 | 0.61 | |||
7 | A1 | 891 | 891 | 204.25 | |||
8 | A1 | 568 | 568 | 6.59 | |||
9 | A1 | 388 | 388 | 0.57 | |||
10 | A1 | 93 | 93 | 1.50 | |||
11 | A2 | 2233 | 2233 | 0.00 | |||
12 | A2 | 950 | 950 | 0.00 | |||
13 | A2 | 712 | 712 | 0.00 | |||
14 | A2 | 419 | 419 | 0.00 | |||
15 | A2 | 73 | 73 | 0.00 | |||
16 | B1 | 2239 | 2239 | 263.36 | |||
17 | B1 | 2220 | 2220 | 14.15 | |||
18 | B1 | 599 | 599 | 9.96 | |||
19 | B1 | 320 | 320 | 21.66 | |||
20 | B1 | 96 | 96 | 0.07 | |||
21 | B2 | 2237 | 2237 | 99.26 | |||
22 | B2 | 2222 | 2222 | 87.11 | |||
23 | B2 | 949 | 949 | 40.33 | |||
24 | B2 | 879 | 879 | 319.40 | |||
25 | B2 | 718 | 718 | 303.04 | |||
26 | B2 | 464 | 464 | 8.91 | |||
27 | B2 | 435 | 435 | 18.91 |
A | B | C |
---|---|---|
0.29710 | 0.06588 | 0.05718 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.921 |
Si2 | 0.000 | 1.943 | -0.432 |
Si3 | 0.000 | -1.943 | -0.432 |
H4 | 1.212 | 0.000 | 1.798 |
H5 | -1.212 | 0.000 | 1.798 |
H6 | 0.000 | 3.182 | 0.402 |
H7 | 0.000 | -3.182 | 0.402 |
H8 | 1.213 | 1.949 | -1.303 |
H9 | -1.213 | 1.949 | -1.303 |
H10 | -1.213 | -1.949 | -1.303 |
H11 | 1.213 | -1.949 | -1.303 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3677 | 2.3677 | 1.4957 | 1.4957 | 3.2236 | 3.2236 | 3.1965 | 3.1965 | 3.1965 | 3.1965 | Si2 | 2.3677 | 3.8863 | 3.1960 | 3.1960 | 1.4927 | 5.1920 | 1.4935 | 1.4935 | 4.1686 | 4.1686 | Si3 | 2.3677 | 3.8863 | 3.1960 | 3.1960 | 5.1920 | 1.4927 | 4.1686 | 4.1686 | 1.4935 | 1.4935 | H4 | 1.4957 | 3.1960 | 3.1960 | 2.4243 | 3.6796 | 3.6796 | 3.6625 | 4.3924 | 4.3924 | 3.6625 | H5 | 1.4957 | 3.1960 | 3.1960 | 2.4243 | 3.6796 | 3.6796 | 4.3924 | 3.6625 | 3.6625 | 4.3924 | H6 | 3.2236 | 1.4927 | 5.1920 | 3.6796 | 3.6796 | 6.3630 | 2.4286 | 2.4286 | 5.5406 | 5.5406 | H7 | 3.2236 | 5.1920 | 1.4927 | 3.6796 | 3.6796 | 6.3630 | 5.5406 | 5.5406 | 2.4286 | 2.4286 | H8 | 3.1965 | 1.4935 | 4.1686 | 3.6625 | 4.3924 | 2.4286 | 5.5406 | 2.4253 | 4.5906 | 3.8976 | H9 | 3.1965 | 1.4935 | 4.1686 | 4.3924 | 3.6625 | 2.4286 | 5.5406 | 2.4253 | 3.8976 | 4.5906 | H10 | 3.1965 | 4.1686 | 1.4935 | 4.3924 | 3.6625 | 5.5406 | 2.4286 | 4.5906 | 3.8976 | 2.4253 | H11 | 3.1965 | 4.1686 | 1.4935 | 3.6625 | 4.3924 | 5.5406 | 2.4286 | 3.8976 | 4.5906 | 2.4253 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.209 | S1 | S2 | H8 | 109.671 | |
S1 | S2 | H9 | 109.671 | S1 | S3 | H7 | 111.209 | |
S1 | S3 | H10 | 109.671 | S1 | S3 | H11 | 109.671 | |
S2 | S1 | S3 | 110.305 | S2 | S1 | H4 | 109.558 | |
S2 | S1 | H5 | 109.558 | S3 | S1 | H4 | 109.558 | |
S3 | S1 | H5 | 109.558 | H4 | S1 | H5 | 108.271 | |
H6 | S2 | H8 | 108.832 | H6 | S2 | H9 | 108.832 | |
H7 | S3 | H10 | 108.832 | H7 | S3 | H11 | 108.832 | |
H8 | S2 | H9 | 108.575 | H10 | S3 | H11 | 108.575 |