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 | -1707.783011 |
Energy at 298.15K | -1707.786415 |
HF Energy | -1707.026479 |
Nuclear repulsion energy | 433.601867 |
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 | 2272 | 2189 | ||||
2 | A1 | 934 | 900 | ||||
3 | A1 | 883 | 851 | ||||
4 | A1 | 426 | 411 | ||||
5 | A1 | 283 | 273 | ||||
6 | A2 | 200 | 193 | ||||
7 | E | 2294 | 2210 | ||||
7 | E | 2294 | 2210 | ||||
8 | E | 944 | 909 | ||||
8 | E | 944 | 909 | ||||
9 | E | 771 | 742 | ||||
9 | E | 771 | 742 | ||||
10 | E | 613 | 591 | ||||
10 | E | 613 | 591 | ||||
11 | E | 272 | 262 | ||||
11 | E | 272 | 262 | ||||
12 | E | 164 | 158 | ||||
12 | E | 164 | 158 |
A | B | C |
---|---|---|
0.05455 | 0.05358 | 0.05358 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.888 |
C2 | 0.000 | 0.000 | -0.048 |
H3 | 0.000 | -1.417 | 2.336 |
H4 | 1.228 | 0.709 | 2.336 |
H5 | -1.228 | 0.709 | 2.336 |
Cl6 | 0.000 | 1.699 | -0.650 |
Cl7 | 1.472 | -0.850 | -0.650 |
Cl8 | -1.472 | -0.850 | -0.650 |
Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 1.9358 | 1.4864 | 1.4864 | 1.4864 | 3.0548 | 3.0548 | 3.0548 | C2 | 1.9358 | 2.7731 | 2.7731 | 2.7731 | 1.8030 | 1.8030 | 1.8030 | H3 | 1.4864 | 2.7731 | 2.4550 | 2.4550 | 4.3164 | 3.3772 | 3.3772 | H4 | 1.4864 | 2.7731 | 2.4550 | 2.4550 | 3.3772 | 3.3772 | 4.3164 | H5 | 1.4864 | 2.7731 | 2.4550 | 2.4550 | 3.3772 | 4.3164 | 3.3772 | Cl6 | 3.0548 | 1.8030 | 4.3164 | 3.3772 | 3.3772 | 2.9433 | 2.9433 | Cl7 | 3.0548 | 1.8030 | 3.3772 | 3.3772 | 4.3164 | 2.9433 | 2.9433 | Cl8 | 3.0548 | 1.8030 | 3.3772 | 4.3164 | 3.3772 | 2.9433 | 2.9433 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C2 | Cl6 | 109.528 | Si1 | C2 | Cl7 | 109.528 | |
Si1 | C2 | Cl8 | 109.528 | C2 | Si1 | H3 | 107.526 | |
C2 | Si1 | H4 | 107.526 | C2 | Si1 | H5 | 107.526 | |
H3 | Si1 | H4 | 111.344 | H3 | Si1 | H5 | 111.344 | |
H4 | Si1 | H5 | 111.344 | Cl6 | C2 | Cl7 | 109.415 | |
Cl6 | C2 | Cl8 | 109.415 | Cl7 | C2 | Cl8 | 109.415 |