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 | -330.550504 |
Energy at 298.15K | -330.545284 |
HF Energy | -330.291197 |
Nuclear repulsion energy | 62.341958 |
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 | 3089 | 2942 | 4.33 | |||
2 | A1 | 2268 | 2160 | 62.83 | |||
3 | A1 | 1287 | 1225 | 10.59 | |||
4 | A1 | 965 | 919 | 240.74 | |||
5 | A1 | 705 | 671 | 11.87 | |||
6 | A2 | 212 | 202 | 0.00 | |||
7 | E | 3196 | 3044 | 4.75 | |||
7 | E | 3196 | 3044 | 4.75 | |||
8 | E | 2271 | 2164 | 140.73 | |||
8 | E | 2271 | 2164 | 140.73 | |||
9 | E | 1462 | 1393 | 2.42 | |||
9 | E | 1462 | 1393 | 2.42 | |||
10 | E | 984 | 937 | 51.83 | |||
10 | E | 984 | 937 | 51.83 | |||
11 | E | 895 | 852 | 65.83 | |||
11 | E | 895 | 852 | 65.83 | |||
12 | E | 519 | 495 | 9.76 | |||
12 | E | 519 | 495 | 9.76 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.252 |
Si2 | 0.000 | 0.000 | 0.640 |
H3 | 0.000 | -1.031 | -1.643 |
H4 | -0.893 | 0.516 | -1.643 |
H5 | 0.893 | 0.516 | -1.643 |
H6 | 0.000 | 1.395 | 1.163 |
H7 | -1.208 | -0.698 | 1.163 |
H8 | 1.208 | -0.698 | 1.163 |
C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.8919 | 1.1027 | 1.1027 | 1.1027 | 2.7893 | 2.7893 | 2.7893 | Si2 | 1.8919 | 2.5049 | 2.5049 | 2.5049 | 1.4903 | 1.4903 | 1.4903 | H3 | 1.1027 | 2.5049 | 1.7858 | 1.7858 | 3.7097 | 3.0734 | 3.0734 | H4 | 1.1027 | 2.5049 | 1.7858 | 1.7858 | 3.0734 | 3.0734 | 3.7097 | H5 | 1.1027 | 2.5049 | 1.7858 | 1.7858 | 3.0734 | 3.7097 | 3.0734 | H6 | 2.7893 | 1.4903 | 3.7097 | 3.0734 | 3.0734 | 2.4169 | 2.4169 | H7 | 2.7893 | 1.4903 | 3.0734 | 3.0734 | 3.7097 | 2.4169 | 2.4169 | H8 | 2.7893 | 1.4903 | 3.0734 | 3.7097 | 3.0734 | 2.4169 | 2.4169 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Si2 | H6 | 110.557 | C1 | Si2 | H7 | 110.557 | |
C1 | Si2 | H8 | 110.557 | Si2 | C1 | H3 | 110.766 | |
Si2 | C1 | H4 | 110.766 | Si2 | C1 | H5 | 110.766 | |
H3 | C1 | H4 | 108.146 | H3 | C1 | H5 | 108.146 | |
H4 | C1 | H5 | 108.146 | H6 | Si2 | H7 | 108.364 | |
H6 | Si2 | H8 | 108.364 | H7 | Si2 | H8 | 108.364 |
Electronic state