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 | -871.836947 |
Energy at 298.15K | -871.844739 |
HF Energy | -871.451754 |
Nuclear repulsion energy | 191.807271 |
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 | 2268 | 2150 | 148.47 | |||
2 | A1 | 2258 | 2141 | 20.69 | |||
3 | A1 | 2239 | 2122 | 83.24 | |||
4 | A1 | 974 | 923 | 85.62 | |||
5 | A1 | 952 | 902 | 12.35 | |||
6 | A1 | 916 | 868 | 213.41 | |||
7 | A1 | 585 | 555 | 9.57 | |||
8 | A1 | 394 | 374 | 0.84 | |||
9 | A1 | 101 | 96 | 1.85 | |||
10 | A2 | 2264 | 2146 | 0.00 | |||
11 | A2 | 963 | 913 | 0.00 | |||
12 | A2 | 731 | 693 | 0.00 | |||
13 | A2 | 440 | 417 | 0.00 | |||
14 | A2 | 86 | 81 | 0.00 | |||
15 | B1 | 2268 | 2150 | 265.80 | |||
16 | B1 | 2247 | 2131 | 28.45 | |||
17 | B1 | 967 | 917 | 92.19 | |||
18 | B1 | 617 | 585 | 12.31 | |||
19 | B1 | 331 | 314 | 28.39 | |||
20 | B1 | 104 | 98 | 0.10 | |||
21 | B2 | 2266 | 2148 | 86.58 | |||
22 | B2 | 2253 | 2136 | 102.62 | |||
23 | B2 | 965 | 915 | 37.50 | |||
24 | B2 | 906 | 859 | 348.99 | |||
25 | B2 | 747 | 708 | 342.43 | |||
26 | B2 | 476 | 451 | 11.63 | |||
27 | B2 | 453 | 430 | 21.05 |
A | B | C |
---|---|---|
0.30802 | 0.06533 | 0.05709 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.898 |
Si2 | 0.000 | 1.953 | -0.423 |
Si3 | 0.000 | -1.953 | -0.423 |
H4 | 1.202 | 0.000 | 1.773 |
H5 | -1.202 | 0.000 | 1.773 |
H6 | 0.000 | 3.166 | 0.431 |
H7 | 0.000 | -3.166 | 0.431 |
H8 | 1.204 | 1.978 | -1.289 |
H9 | -1.204 | 1.978 | -1.289 |
H10 | -1.204 | -1.978 | -1.289 |
H11 | 1.204 | -1.978 | -1.289 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3575 | 2.3575 | 1.4864 | 1.4864 | 3.1998 | 3.1998 | 3.1850 | 3.1850 | 3.1850 | 3.1850 | Si2 | 2.3575 | 3.9052 | 3.1744 | 3.1744 | 1.4831 | 5.1888 | 1.4837 | 1.4837 | 4.2008 | 4.2008 | Si3 | 2.3575 | 3.9052 | 3.1744 | 3.1744 | 5.1888 | 1.4831 | 4.2008 | 4.2008 | 1.4837 | 1.4837 | H4 | 1.4864 | 3.1744 | 3.1744 | 2.4042 | 3.6422 | 3.6422 | 3.6444 | 4.3673 | 4.3673 | 3.6444 | H5 | 1.4864 | 3.1744 | 3.1744 | 2.4042 | 3.6422 | 3.6422 | 4.3673 | 3.6444 | 3.6444 | 4.3673 | H6 | 3.1998 | 1.4831 | 5.1888 | 3.6422 | 3.6422 | 6.3310 | 2.4123 | 2.4123 | 5.5550 | 5.5550 | H7 | 3.1998 | 5.1888 | 1.4831 | 3.6422 | 3.6422 | 6.3310 | 5.5550 | 5.5550 | 2.4123 | 2.4123 | H8 | 3.1850 | 1.4837 | 4.2008 | 3.6444 | 4.3673 | 2.4123 | 5.5550 | 2.4088 | 4.6308 | 3.9550 | H9 | 3.1850 | 1.4837 | 4.2008 | 4.3673 | 3.6444 | 2.4123 | 5.5550 | 2.4088 | 3.9550 | 4.6308 | H10 | 3.1850 | 4.2008 | 1.4837 | 4.3673 | 3.6444 | 5.5550 | 2.4123 | 4.6308 | 3.9550 | 2.4088 | H11 | 3.1850 | 4.2008 | 1.4837 | 3.6444 | 4.3673 | 5.5550 | 2.4123 | 3.9550 | 4.6308 | 2.4088 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 110.785 | S1 | S2 | H8 | 109.937 | |
S1 | S2 | H9 | 109.937 | S1 | S3 | H7 | 110.785 | |
S1 | S3 | H10 | 109.937 | S1 | S3 | H11 | 109.937 | |
S2 | S1 | S3 | 111.842 | S2 | S1 | H4 | 109.243 | |
S2 | S1 | H5 | 109.243 | S3 | S1 | H4 | 109.243 | |
S3 | S1 | H5 | 109.243 | H4 | S1 | H5 | 107.947 | |
H6 | S2 | H8 | 108.797 | H6 | S2 | H9 | 108.797 | |
H7 | S3 | H10 | 108.797 | H7 | S3 | H11 | 108.797 | |
H8 | S2 | H9 | 108.539 | H10 | S3 | H11 | 108.539 |