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 | -871.813934 |
Energy at 298.15K | -871.821679 |
HF Energy | -871.439104 |
Nuclear repulsion energy | 191.307751 |
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 | 2262 | 2262 | 127.60 | |||
2 | A1 | 2250 | 2250 | 17.56 | |||
3 | A1 | 2234 | 2234 | 71.16 | |||
4 | A1 | 970 | 970 | 81.14 | |||
5 | A1 | 946 | 946 | 1.33 | |||
6 | A1 | 908 | 908 | 199.19 | |||
7 | A1 | 573 | 573 | 6.91 | |||
8 | A1 | 390 | 390 | 0.55 | |||
9 | A1 | 98 | 98 | 1.51 | |||
10 | A2 | 2258 | 2258 | 0.00 | |||
11 | A2 | 962 | 962 | 0.00 | |||
12 | A2 | 719 | 719 | 0.00 | |||
13 | A2 | 426 | 426 | 0.00 | |||
14 | A2 | 87 | 87 | 0.00 | |||
15 | B1 | 2263 | 2263 | 227.87 | |||
16 | B1 | 2244 | 2244 | 19.37 | |||
17 | B1 | 966 | 966 | 81.59 | |||
18 | B1 | 604 | 604 | 9.96 | |||
19 | B1 | 318 | 318 | 21.51 | |||
20 | B1 | 101 | 101 | 0.04 | |||
21 | B2 | 2261 | 2261 | 73.94 | |||
22 | B2 | 2246 | 2246 | 97.50 | |||
23 | B2 | 963 | 963 | 38.64 | |||
24 | B2 | 894 | 894 | 337.75 | |||
25 | B2 | 729 | 729 | 290.00 | |||
26 | B2 | 470 | 470 | 8.00 | |||
27 | B2 | 442 | 442 | 19.35 |
A | B | C |
---|---|---|
0.30216 | 0.06544 | 0.05701 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.910 |
Si2 | 0.000 | 1.950 | -0.427 |
Si3 | 0.000 | -1.950 | -0.427 |
H4 | 1.207 | 0.000 | 1.788 |
H5 | -1.207 | 0.000 | 1.788 |
H6 | 0.000 | 3.178 | 0.417 |
H7 | 0.000 | -3.178 | 0.417 |
H8 | 1.209 | 1.967 | -1.297 |
H9 | -1.209 | 1.967 | -1.297 |
H10 | -1.209 | -1.967 | -1.297 |
H11 | 1.209 | -1.967 | -1.297 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3647 | 2.3647 | 1.4926 | 1.4926 | 3.2155 | 3.2155 | 3.1945 | 3.1945 | 3.1945 | 3.1945 | Si2 | 2.3647 | 3.9005 | 3.1887 | 3.1887 | 1.4897 | 5.1968 | 1.4901 | 1.4901 | 4.1910 | 4.1910 | Si3 | 2.3647 | 3.9005 | 3.1887 | 3.1887 | 5.1968 | 1.4897 | 4.1910 | 4.1910 | 1.4901 | 1.4901 | H4 | 1.4926 | 3.1887 | 3.1887 | 2.4142 | 3.6651 | 3.6651 | 3.6591 | 4.3850 | 4.3850 | 3.6591 | H5 | 1.4926 | 3.1887 | 3.1887 | 2.4142 | 3.6651 | 3.6651 | 4.3850 | 3.6591 | 3.6591 | 4.3850 | H6 | 3.2155 | 1.4897 | 5.1968 | 3.6651 | 3.6651 | 6.3550 | 2.4223 | 2.4223 | 5.5559 | 5.5559 | H7 | 3.2155 | 5.1968 | 1.4897 | 3.6651 | 3.6651 | 6.3550 | 5.5559 | 5.5559 | 2.4223 | 2.4223 | H8 | 3.1945 | 1.4901 | 4.1910 | 3.6591 | 4.3850 | 2.4223 | 5.5559 | 2.4189 | 4.6181 | 3.9340 | H9 | 3.1945 | 1.4901 | 4.1910 | 4.3850 | 3.6591 | 2.4223 | 5.5559 | 2.4189 | 3.9340 | 4.6181 | H10 | 3.1945 | 4.1910 | 1.4901 | 4.3850 | 3.6591 | 5.5559 | 2.4223 | 4.6181 | 3.9340 | 2.4189 | H11 | 3.1945 | 4.1910 | 1.4901 | 3.6591 | 4.3850 | 5.5559 | 2.4223 | 3.9340 | 4.6181 | 2.4189 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.036 | S1 | S2 | H8 | 109.849 | |
S1 | S2 | H9 | 109.849 | S1 | S3 | H7 | 111.036 | |
S1 | S3 | H10 | 109.849 | S1 | S3 | H11 | 109.849 | |
S2 | S1 | S3 | 111.124 | S2 | S1 | H4 | 109.428 | |
S2 | S1 | H5 | 109.428 | S3 | S1 | H4 | 109.428 | |
S3 | S1 | H5 | 109.428 | H4 | S1 | H5 | 107.943 | |
H6 | S2 | H8 | 108.768 | H6 | S2 | H9 | 108.768 | |
H7 | S3 | H10 | 108.768 | H7 | S3 | H11 | 108.768 | |
H8 | S2 | H9 | 108.519 | H10 | S3 | H11 | 108.519 |