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 | -330.555035 |
Energy at 298.15K | -330.549829 |
HF Energy | -330.283300 |
Nuclear repulsion energy | 62.909181 |
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 | 3127 | 2937 | 6.41 | |||
2 | A1 | 2335 | 2193 | 78.42 | |||
3 | A1 | 1353 | 1271 | 20.85 | |||
4 | A1 | 994 | 933 | 283.21 | |||
5 | A1 | 718 | 674 | 10.66 | |||
6 | A2 | 207 | 194 | 0.00 | |||
7 | E | 3231 | 3034 | 7.90 | |||
7 | E | 3231 | 3034 | 7.90 | |||
8 | E | 2339 | 2197 | 184.22 | |||
8 | E | 2339 | 2197 | 184.22 | |||
9 | E | 1503 | 1411 | 4.87 | |||
9 | E | 1503 | 1411 | 4.87 | |||
10 | E | 1009 | 948 | 69.26 | |||
10 | E | 1009 | 948 | 69.26 | |||
11 | E | 922 | 866 | 63.02 | |||
11 | E | 922 | 866 | 63.02 | |||
12 | E | 533 | 500 | 13.91 | |||
12 | E | 533 | 500 | 13.91 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.242 |
Si2 | 0.000 | 0.000 | 0.636 |
H3 | 0.000 | -1.016 | -1.632 |
H4 | -0.880 | 0.508 | -1.632 |
H5 | 0.880 | 0.508 | -1.632 |
H6 | 0.000 | 1.383 | 1.150 |
H7 | -1.197 | -0.691 | 1.150 |
H8 | 1.197 | -0.691 | 1.150 |
C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.8783 | 1.0887 | 1.0887 | 1.0887 | 2.7636 | 2.7636 | 2.7636 | Si2 | 1.8783 | 2.4855 | 2.4855 | 2.4855 | 1.4752 | 1.4752 | 1.4752 | H3 | 1.0887 | 2.4855 | 1.7606 | 1.7606 | 3.6741 | 3.0468 | 3.0468 | H4 | 1.0887 | 2.4855 | 1.7606 | 1.7606 | 3.0468 | 3.0468 | 3.6741 | H5 | 1.0887 | 2.4855 | 1.7606 | 1.7606 | 3.0468 | 3.6741 | 3.0468 | H6 | 2.7636 | 1.4752 | 3.6741 | 3.0468 | 3.0468 | 2.3946 | 2.3946 | H7 | 2.7636 | 1.4752 | 3.0468 | 3.0468 | 3.6741 | 2.3946 | 2.3946 | H8 | 2.7636 | 1.4752 | 3.0468 | 3.6741 | 3.0468 | 2.3946 | 2.3946 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Si2 | H6 | 110.418 | C1 | Si2 | H7 | 110.418 | |
C1 | Si2 | H8 | 110.418 | Si2 | C1 | H3 | 110.985 | |
Si2 | C1 | H4 | 110.985 | Si2 | C1 | H5 | 110.985 | |
H3 | C1 | H4 | 107.916 | H3 | C1 | H5 | 107.916 | |
H4 | C1 | H5 | 107.916 | H6 | Si2 | H7 | 108.508 | |
H6 | Si2 | H8 | 108.508 | H7 | Si2 | H8 | 108.508 |