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 | C3 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -330.528038 |
Energy at 298.15K | -330.522831 |
HF Energy | -330.271832 |
Nuclear repulsion energy | 62.369950 |
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 | 3052 | 2928 | ||||
2 | A1 | 2245 | 2153 | ||||
3 | A1 | 1363 | 1307 | ||||
4 | A1 | 951 | 912 | ||||
5 | A1 | 704 | 675 | ||||
6 | A2 | 197 | 189 | ||||
7 | E | 3136 | 3009 | ||||
7 | E | 3136 | 3009 | ||||
8 | E | 2251 | 2160 | ||||
8 | E | 2251 | 2160 | ||||
9 | E | 1509 | 1447 | ||||
9 | E | 1509 | 1447 | ||||
10 | E | 964 | 925 | ||||
10 | E | 964 | 925 | ||||
11 | E | 921 | 883 | ||||
11 | E | 921 | 883 | ||||
12 | E | 527 | 506 | ||||
12 | E | 527 | 505 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.251 |
Si2 | 0.000 | 0.000 | 0.639 |
H3 | 0.000 | -1.025 | -1.645 |
H4 | -0.887 | 0.512 | -1.645 |
H5 | 0.887 | 0.512 | -1.645 |
H6 | 0.000 | 1.399 | 1.165 |
H7 | -1.212 | -0.700 | 1.165 |
H8 | 1.212 | -0.700 | 1.165 |
C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.8896 | 1.0980 | 1.0980 | 1.0980 | 2.7912 | 2.7912 | 2.7912 | Si2 | 1.8896 | 2.5035 | 2.5035 | 2.5035 | 1.4945 | 1.4945 | 1.4945 | H3 | 1.0980 | 2.5035 | 1.7748 | 1.7748 | 3.7107 | 3.0772 | 3.0772 | H4 | 1.0980 | 2.5035 | 1.7748 | 1.7748 | 3.0772 | 3.0772 | 3.7107 | H5 | 1.0980 | 2.5035 | 1.7748 | 1.7748 | 3.0772 | 3.7107 | 3.0772 | H6 | 2.7912 | 1.4945 | 3.7107 | 3.0772 | 3.0772 | 2.4232 | 2.4232 | H7 | 2.7912 | 1.4945 | 3.0772 | 3.0772 | 3.7107 | 2.4232 | 2.4232 | H8 | 2.7912 | 1.4945 | 3.0772 | 3.7107 | 3.0772 | 2.4232 | 2.4232 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Si2 | H6 | 110.592 | C1 | Si2 | H7 | 110.592 | |
C1 | Si2 | H8 | 110.592 | Si2 | C1 | H3 | 111.063 | |
Si2 | C1 | H4 | 111.063 | Si2 | C1 | H5 | 111.063 | |
H3 | C1 | H4 | 107.834 | H3 | C1 | H5 | 107.834 | |
H4 | C1 | H5 | 107.834 | H6 | Si2 | H7 | 108.328 | |
H6 | Si2 | H8 | 108.328 | H7 | Si2 | H8 | 108.328 |