Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1698.930248 |
Energy at 298.15K | -1698.933590 |
HF Energy | -1698.639435 |
Nuclear repulsion energy | 421.101720 |
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 | 2252 | 2098 | 41.62 | |||
2 | A1 | 937 | 873 | 298.21 | |||
3 | A1 | 885 | 824 | 13.31 | |||
4 | A1 | 394 | 367 | 11.82 | |||
5 | A1 | 273 | 254 | 9.30 | |||
6 | A2 | 198 | 185 | 0.00 | |||
7 | E | 2269 | 2113 | 80.80 | |||
7 | E | 2269 | 2113 | 80.80 | |||
8 | E | 956 | 890 | 64.56 | |||
8 | E | 956 | 890 | 64.56 | |||
9 | E | 757 | 705 | 16.92 | |||
9 | E | 757 | 705 | 16.92 | |||
10 | E | 621 | 579 | 78.03 | |||
10 | E | 621 | 579 | 78.03 | |||
11 | E | 260 | 243 | 0.27 | |||
11 | E | 260 | 243 | 0.27 | |||
12 | E | 172 | 160 | 0.01 | |||
12 | E | 172 | 160 | 0.01 |
A | B | C |
---|---|---|
0.05108 | 0.05065 | 0.05065 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.933 |
C2 | 0.000 | 0.000 | -0.011 |
H3 | 0.000 | -1.426 | 2.365 |
H4 | 1.235 | 0.713 | 2.365 |
H5 | -1.235 | 0.713 | 2.365 |
Cl6 | 0.000 | 1.757 | -0.669 |
Cl7 | 1.522 | -0.879 | -0.669 |
Cl8 | -1.522 | -0.879 | -0.669 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9443 | 1.4900 | 1.4900 | 1.4900 | 3.1397 | 3.1397 | 3.1397 | C2 | 1.9443 | 2.7707 | 2.7707 | 2.7707 | 1.8761 | 1.8761 | 1.8761 | H3 | 1.4900 | 2.7707 | 2.4703 | 2.4703 | 4.3970 | 3.4374 | 3.4374 | H4 | 1.4900 | 2.7707 | 2.4703 | 2.4703 | 3.4374 | 3.4374 | 4.3970 | H5 | 1.4900 | 2.7707 | 2.4703 | 2.4703 | 3.4374 | 4.3970 | 3.4374 | Cl6 | 3.1397 | 1.8761 | 4.3970 | 3.4374 | 3.4374 | 3.0434 | 3.0434 | Cl7 | 3.1397 | 1.8761 | 3.4374 | 3.4374 | 4.3970 | 3.0434 | 3.0434 | Cl8 | 3.1397 | 1.8761 | 3.4374 | 4.3970 | 3.4374 | 3.0434 | 3.0434 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 110.522 | Si1 | C2 | Cl7 | 110.522 | |
Si1 | C2 | Cl8 | 110.522 | C2 | Si1 | H3 | 106.821 | |
C2 | Si1 | H4 | 106.821 | C2 | Si1 | H5 | 106.821 | |
H3 | Si1 | H4 | 111.986 | H3 | Si1 | H5 | 111.986 | |
H4 | Si1 | H5 | 111.986 | Cl6 | C2 | Cl7 | 108.401 | |
Cl6 | C2 | Cl8 | 108.401 | Cl7 | C2 | Cl8 | 108.401 |