Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -867.001923 |
Energy at 298.15K | -867.009514 |
HF Energy | -866.798980 |
Nuclear repulsion energy | 189.642181 |
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 | 2199 | 2049 | 136.53 | |||
2 | A1 | 2194 | 2044 | 9.04 | |||
3 | A1 | 2176 | 2028 | 78.92 | |||
4 | A1 | 957 | 892 | 84.62 | |||
5 | A1 | 927 | 864 | 0.12 | |||
6 | A1 | 888 | 827 | 216.44 | |||
7 | A1 | 574 | 535 | 10.70 | |||
8 | A1 | 360 | 336 | 0.19 | |||
9 | A1 | 103 | 96 | 1.47 | |||
10 | A2 | 2195 | 2045 | 0.00 | |||
11 | A2 | 949 | 884 | 0.00 | |||
12 | A2 | 729 | 679 | 0.00 | |||
13 | A2 | 443 | 413 | 0.00 | |||
14 | A2 | 80 | 75 | 0.00 | |||
15 | B1 | 2201 | 2051 | 248.35 | |||
16 | B1 | 2189 | 2039 | 1.00 | |||
17 | B1 | 953 | 888 | 92.07 | |||
18 | B1 | 600 | 559 | 12.17 | |||
19 | B1 | 308 | 287 | 22.01 | |||
20 | B1 | 94 | 88 | 0.00 | |||
21 | B2 | 2198 | 2047 | 66.13 | |||
22 | B2 | 2184 | 2035 | 115.99 | |||
23 | B2 | 952 | 887 | 40.61 | |||
24 | B2 | 877 | 817 | 333.83 | |||
25 | B2 | 723 | 674 | 291.47 | |||
26 | B2 | 461 | 429 | 27.03 | |||
27 | B2 | 420 | 392 | 1.20 |
A | B | C |
---|---|---|
0.28834 | 0.06511 | 0.05632 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.940 |
Si2 | 0.000 | 1.956 | -0.440 |
Si3 | 0.000 | -1.956 | -0.440 |
H4 | 1.224 | 0.000 | 1.813 |
H5 | -1.224 | 0.000 | 1.813 |
H6 | 0.000 | 3.207 | 0.390 |
H7 | 0.000 | -3.207 | 0.390 |
H8 | 1.220 | 1.941 | -1.316 |
H9 | -1.220 | 1.941 | -1.316 |
H10 | -1.220 | -1.941 | -1.316 |
H11 | 1.220 | -1.941 | -1.316 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3933 | 2.3933 | 1.5031 | 1.5031 | 3.2542 | 3.2542 | 3.2163 | 3.2163 | 3.2163 | 3.2163 | Si2 | 2.3933 | 3.9110 | 3.2240 | 3.2240 | 1.5015 | 5.2290 | 1.5019 | 1.5019 | 4.1759 | 4.1759 | Si3 | 2.3933 | 3.9110 | 3.2240 | 3.2240 | 5.2290 | 1.5015 | 4.1759 | 4.1759 | 1.5019 | 1.5019 | H4 | 1.5031 | 3.2240 | 3.2240 | 2.4484 | 3.7161 | 3.7161 | 3.6813 | 4.4188 | 4.4188 | 3.6813 | H5 | 1.5031 | 3.2240 | 3.2240 | 2.4484 | 3.7161 | 3.7161 | 4.4188 | 3.6813 | 3.6813 | 4.4188 | H6 | 3.2542 | 1.5015 | 5.2290 | 3.7161 | 3.7161 | 6.4146 | 2.4493 | 2.4493 | 5.5589 | 5.5589 | H7 | 3.2542 | 5.2290 | 1.5015 | 3.7161 | 3.7161 | 6.4146 | 5.5589 | 5.5589 | 2.4493 | 2.4493 | H8 | 3.2163 | 1.5019 | 4.1759 | 3.6813 | 4.4188 | 2.4493 | 5.5589 | 2.4397 | 4.5850 | 3.8821 | H9 | 3.2163 | 1.5019 | 4.1759 | 4.4188 | 3.6813 | 2.4493 | 5.5589 | 2.4397 | 3.8821 | 4.5850 | H10 | 3.2163 | 4.1759 | 1.5019 | 4.4188 | 3.6813 | 5.5589 | 2.4493 | 4.5850 | 3.8821 | 2.4397 | H11 | 3.2163 | 4.1759 | 1.5019 | 3.6813 | 4.4188 | 5.5589 | 2.4493 | 3.8821 | 4.5850 | 2.4397 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.269 | S1 | S2 | H8 | 109.172 | |
S1 | S2 | H9 | 109.172 | S1 | S3 | H7 | 111.269 | |
S1 | S3 | H10 | 109.172 | S1 | S3 | H11 | 109.172 | |
S2 | S1 | S3 | 109.584 | S2 | S1 | H4 | 109.545 | |
S2 | S1 | H5 | 109.545 | S3 | S1 | H4 | 109.545 | |
S3 | S1 | H5 | 109.545 | H4 | S1 | H5 | 109.064 | |
H6 | S2 | H8 | 109.279 | H6 | S2 | H9 | 109.279 | |
H7 | S3 | H10 | 109.279 | H7 | S3 | H11 | 109.279 | |
H8 | S2 | H9 | 108.627 | H10 | S3 | H11 | 108.627 |