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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -346.917767 |
Energy at 298.15K | |
HF Energy | -346.350513 |
Nuclear repulsion energy | 64.879653 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3581 | 3581 | ||||
2 | A' | 2266 | 2266 | ||||
3 | A' | 2217 | 2217 | ||||
4 | A' | 1600 | 1600 | ||||
5 | A' | 1007 | 1007 | ||||
6 | A' | 949 | 949 | ||||
7 | A' | 851 | 851 | ||||
8 | A' | 720 | 720 | ||||
9 | A' | 429 | 429 | ||||
10 | A" | 3672 | 3672 | ||||
11 | A" | 2269 | 2269 | ||||
12 | A" | 1006 | 1006 | ||||
13 | A" | 932 | 932 | ||||
14 | A" | 636 | 636 | ||||
15 | A" | 187 | 187 |
A | B | C |
---|---|---|
2.30147 | 0.42357 | 0.40970 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.021 | -0.575 | 0.000 |
N2 | -0.021 | 1.150 | 0.000 |
H3 | 1.313 | -1.224 | 0.000 |
H4 | -0.732 | -1.025 | 1.214 |
H5 | -0.732 | -1.025 | -1.214 |
H6 | 0.298 | 1.634 | -0.824 |
H7 | 0.298 | 1.634 | 0.824 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7253 | 1.4843 | 1.4765 | 1.4765 | 2.3788 | 2.3788 | N2 | 1.7253 | 2.7242 | 2.5903 | 2.5903 | 1.0070 | 1.0070 | H3 | 1.4843 | 2.7242 | 2.3863 | 2.3863 | 3.1431 | 3.1431 | H4 | 1.4765 | 2.5903 | 2.3863 | 2.4272 | 3.5042 | 2.8778 | H5 | 1.4765 | 2.5903 | 2.3863 | 2.4272 | 2.8778 | 3.5042 | H6 | 2.3788 | 1.0070 | 3.1431 | 3.5042 | 2.8778 | 1.6472 | H7 | 2.3788 | 1.0070 | 3.1431 | 2.8778 | 3.5042 | 1.6472 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 118.689 | Si1 | N2 | H7 | 118.689 | |
N2 | Si1 | H3 | 115.955 | N2 | Si1 | H4 | 107.746 | |
N2 | Si1 | H5 | 107.746 | H3 | Si1 | H4 | 107.407 | |
H3 | Si1 | H5 | 107.407 | H4 | Si1 | H5 | 110.567 | |
H6 | N2 | H7 | 109.742 |