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 | -871.844039 |
Energy at 298.15K | -871.851663 |
HF Energy | -871.440359 |
Nuclear repulsion energy | 191.045728 |
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 | 2219 | 2219 | 124.70 | |||
2 | A1 | 2209 | 2209 | 34.78 | |||
3 | A1 | 2191 | 2191 | 74.65 | |||
4 | A1 | 951 | 951 | 70.76 | |||
5 | A1 | 931 | 931 | 1.88 | |||
6 | A1 | 890 | 890 | 201.19 | |||
7 | A1 | 567 | 567 | 6.72 | |||
8 | A1 | 387 | 387 | 0.61 | |||
9 | A1 | 94 | 94 | 1.50 | |||
10 | A2 | 2213 | 2213 | 0.00 | |||
11 | A2 | 945 | 945 | 0.00 | |||
12 | A2 | 710 | 710 | 0.00 | |||
13 | A2 | 420 | 420 | 0.00 | |||
14 | A2 | 72 | 72 | 0.00 | |||
15 | B1 | 2220 | 2220 | 261.14 | |||
16 | B1 | 2200 | 2200 | 15.40 | |||
17 | B1 | 950 | 950 | 77.01 | |||
18 | B1 | 599 | 599 | 9.76 | |||
19 | B1 | 321 | 321 | 21.80 | |||
20 | B1 | 96 | 96 | 0.07 | |||
21 | B2 | 2217 | 2217 | 101.92 | |||
22 | B2 | 2205 | 2205 | 82.52 | |||
23 | B2 | 944 | 944 | 38.86 | |||
24 | B2 | 879 | 879 | 310.98 | |||
25 | B2 | 720 | 720 | 303.35 | |||
26 | B2 | 463 | 463 | 8.99 | |||
27 | B2 | 436 | 436 | 18.56 |
A | B | C |
---|---|---|
0.29703 | 0.06575 | 0.05708 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.921 |
Si2 | 0.000 | 1.945 | -0.431 |
Si3 | 0.000 | -1.945 | -0.431 |
H4 | 1.213 | 0.000 | 1.799 |
H5 | -1.213 | 0.000 | 1.799 |
H6 | 0.000 | 3.185 | 0.404 |
H7 | 0.000 | -3.185 | 0.404 |
H8 | 1.214 | 1.952 | -1.305 |
H9 | -1.214 | 1.952 | -1.305 |
H10 | -1.214 | -1.952 | -1.305 |
H11 | 1.214 | -1.952 | -1.305 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3688 | 2.3688 | 1.4978 | 1.4978 | 3.2264 | 3.2264 | 3.1999 | 3.1999 | 3.1999 | 3.1999 | Si2 | 2.3688 | 3.8899 | 3.1984 | 3.1984 | 1.4947 | 5.1972 | 1.4955 | 1.4955 | 4.1744 | 4.1744 | Si3 | 2.3688 | 3.8899 | 3.1984 | 3.1984 | 5.1972 | 1.4947 | 4.1744 | 4.1744 | 1.4955 | 1.4955 | H4 | 1.4978 | 3.1984 | 3.1984 | 2.4266 | 3.6826 | 3.6826 | 3.6669 | 4.3974 | 4.3974 | 3.6669 | H5 | 1.4978 | 3.1984 | 3.1984 | 2.4266 | 3.6826 | 3.6826 | 4.3974 | 3.6669 | 3.6669 | 4.3974 | H6 | 3.2264 | 1.4947 | 5.1972 | 3.6826 | 3.6826 | 6.3694 | 2.4312 | 2.4312 | 5.5482 | 5.5482 | H7 | 3.2264 | 5.1972 | 1.4947 | 3.6826 | 3.6826 | 6.3694 | 5.5482 | 5.5482 | 2.4312 | 2.4312 | H8 | 3.1999 | 1.4955 | 4.1744 | 3.6669 | 4.3974 | 2.4312 | 5.5482 | 2.4280 | 4.5981 | 3.9048 | H9 | 3.1999 | 1.4955 | 4.1744 | 4.3974 | 3.6669 | 2.4312 | 5.5482 | 2.4280 | 3.9048 | 4.5981 | H10 | 3.1999 | 4.1744 | 1.4955 | 4.3974 | 3.6669 | 5.5482 | 2.4312 | 4.5981 | 3.9048 | 2.4280 | H11 | 3.1999 | 4.1744 | 1.4955 | 3.6669 | 4.3974 | 5.5482 | 2.4312 | 3.9048 | 4.5981 | 2.4280 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.231 | S1 | S2 | H8 | 109.723 | |
S1 | S2 | H9 | 109.723 | S1 | S3 | H7 | 111.231 | |
S1 | S3 | H10 | 109.723 | S1 | S3 | H11 | 109.723 | |
S2 | S1 | S3 | 110.381 | S2 | S1 | H4 | 109.556 | |
S2 | S1 | H5 | 109.556 | S3 | S1 | H4 | 109.556 | |
S3 | S1 | H5 | 109.556 | H4 | S1 | H5 | 108.202 | |
H6 | S2 | H8 | 108.789 | H6 | S2 | H9 | 108.789 | |
H7 | S3 | H10 | 108.789 | H7 | S3 | H11 | 108.789 | |
H8 | S2 | H9 | 108.533 | H10 | S3 | H11 | 108.533 |