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 | -871.848307 |
Energy at 298.15K | -871.855869 |
HF Energy | -871.439534 |
Nuclear repulsion energy | 191.102791 |
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 | 2266 | 2214 | ||||
2 | A1 | 2250 | 2198 | ||||
3 | A1 | 2228 | 2176 | ||||
4 | A1 | 962 | 940 | ||||
5 | A1 | 938 | 917 | ||||
6 | A1 | 906 | 885 | ||||
7 | A1 | 581 | 567 | ||||
8 | A1 | 402 | 393 | ||||
9 | A1 | 100 | 98 | ||||
10 | A2 | 2262 | 2210 | ||||
11 | A2 | 952 | 930 | ||||
12 | A2 | 725 | 708 | ||||
13 | A2 | 428 | 418 | ||||
14 | A2 | 77 | 75 | ||||
15 | B1 | 2266 | 2214 | ||||
16 | B1 | 2240 | 2189 | ||||
17 | B1 | 955 | 933 | ||||
18 | B1 | 614 | 600 | ||||
19 | B1 | 318 | 311 | ||||
20 | B1 | 97 | 95 | ||||
21 | B2 | 2265 | 2212 | ||||
22 | B2 | 2246 | 2194 | ||||
23 | B2 | 954 | 932 | ||||
24 | B2 | 897 | 876 | ||||
25 | B2 | 746 | 729 | ||||
26 | B2 | 485 | 473 | ||||
27 | B2 | 448 | 437 |
A | B | C |
---|---|---|
0.29544 | 0.06598 | 0.05720 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.925 |
Si2 | 0.000 | 1.941 | -0.433 |
Si3 | 0.000 | -1.941 | -0.433 |
H4 | 1.214 | 0.000 | 1.803 |
H5 | -1.214 | 0.000 | 1.803 |
H6 | 0.000 | 3.184 | 0.398 |
H7 | 0.000 | -3.184 | 0.398 |
H8 | 1.214 | 1.944 | -1.306 |
H9 | -1.214 | 1.944 | -1.306 |
H10 | -1.214 | -1.944 | -1.306 |
H11 | 1.214 | -1.944 | -1.306 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3690 | 2.3690 | 1.4983 | 1.4983 | 3.2272 | 3.2272 | 3.1985 | 3.1985 | 3.1985 | 3.1985 | Si2 | 2.3690 | 3.8828 | 3.2002 | 3.2002 | 1.4951 | 5.1924 | 1.4957 | 1.4957 | 4.1636 | 4.1636 | Si3 | 2.3690 | 3.8828 | 3.2002 | 3.2002 | 5.1924 | 1.4951 | 4.1636 | 4.1636 | 1.4957 | 1.4957 | H4 | 1.4983 | 3.2002 | 3.2002 | 2.4279 | 3.6856 | 3.6856 | 3.6667 | 4.3979 | 4.3979 | 3.6667 | H5 | 1.4983 | 3.2002 | 3.2002 | 2.4279 | 3.6856 | 3.6856 | 4.3979 | 3.6667 | 3.6667 | 4.3979 | H6 | 3.2272 | 1.4951 | 5.1924 | 3.6856 | 3.6856 | 6.3680 | 2.4325 | 2.4325 | 5.5388 | 5.5388 | H7 | 3.2272 | 5.1924 | 1.4951 | 3.6856 | 3.6856 | 6.3680 | 5.5388 | 5.5388 | 2.4325 | 2.4325 | H8 | 3.1985 | 1.4957 | 4.1636 | 3.6667 | 4.3979 | 2.4325 | 5.5388 | 2.4288 | 4.5847 | 3.8885 | H9 | 3.1985 | 1.4957 | 4.1636 | 4.3979 | 3.6667 | 2.4325 | 5.5388 | 2.4288 | 3.8885 | 4.5847 | H10 | 3.1985 | 4.1636 | 1.4957 | 4.3979 | 3.6667 | 5.5388 | 2.4325 | 4.5847 | 3.8885 | 2.4288 | H11 | 3.1985 | 4.1636 | 1.4957 | 3.6667 | 4.3979 | 5.5388 | 2.4325 | 3.8885 | 4.5847 | 2.4288 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.250 | S1 | S2 | H8 | 109.638 | |
S1 | S2 | H9 | 109.638 | S1 | S3 | H7 | 111.250 | |
S1 | S3 | H10 | 109.638 | S1 | S3 | H11 | 109.638 | |
S2 | S1 | S3 | 110.073 | S2 | S1 | H4 | 109.625 | |
S2 | S1 | H5 | 109.625 | S3 | S1 | H4 | 109.625 | |
S3 | S1 | H5 | 109.625 | H4 | S1 | H5 | 108.239 | |
H6 | S2 | H8 | 108.848 | H6 | S2 | H9 | 108.848 | |
H7 | S3 | H10 | 108.848 | H7 | S3 | H11 | 108.848 | |
H8 | S2 | H9 | 108.570 | H10 | S3 | H11 | 108.570 |