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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -346.655207 |
Energy at 298.15K | |
HF Energy | -346.313996 |
Nuclear repulsion energy | 63.940061 |
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' | 3599 | 3599 | 13.77 | |||
2 | A' | 2276 | 2276 | 76.67 | |||
3 | A' | 2233 | 2233 | 166.07 | |||
4 | A' | 1601 | 1601 | 31.44 | |||
5 | A' | 989 | 989 | 216.94 | |||
6 | A' | 943 | 943 | 98.99 | |||
7 | A' | 814 | 814 | 45.30 | |||
8 | A' | 713 | 713 | 67.90 | |||
9 | A' | 461 | 461 | 160.40 | |||
10 | A" | 3693 | 3693 | 18.79 | |||
11 | A" | 2284 | 2284 | 141.03 | |||
12 | A" | 988 | 988 | 64.13 | |||
13 | A" | 949 | 949 | 44.37 | |||
14 | A" | 635 | 635 | 34.43 | |||
15 | A" | 195 | 195 | 13.03 |
A | B | C |
---|---|---|
2.25282 | 0.40861 | 0.39608 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.024 | -0.588 | 0.000 |
N2 | -0.024 | 1.176 | 0.000 |
H3 | 1.325 | -1.231 | 0.000 |
H4 | -0.742 | -1.030 | 1.223 |
H5 | -0.742 | -1.030 | -1.223 |
H6 | 0.329 | 1.645 | -0.827 |
H7 | 0.329 | 1.645 | 0.827 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7633 | 1.4940 | 1.4863 | 1.4863 | 2.4073 | 2.4073 | N2 | 1.7633 | 2.7586 | 2.6225 | 2.6225 | 1.0142 | 1.0142 | H3 | 1.4940 | 2.7586 | 2.4105 | 2.4105 | 3.1541 | 3.1541 | H4 | 1.4863 | 2.6225 | 2.4105 | 2.4469 | 3.5368 | 2.9093 | H5 | 1.4863 | 2.6225 | 2.4105 | 2.4469 | 2.9093 | 3.5368 | H6 | 2.4073 | 1.0142 | 3.1541 | 3.5368 | 2.9093 | 1.6531 | H7 | 2.4073 | 1.0142 | 3.1541 | 2.9093 | 3.5368 | 1.6531 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 117.602 | Si1 | N2 | H7 | 117.602 | |
N2 | Si1 | H3 | 115.504 | N2 | Si1 | H4 | 107.308 | |
N2 | Si1 | H5 | 107.308 | H3 | Si1 | H4 | 107.961 | |
H3 | Si1 | H5 | 107.961 | H4 | Si1 | H5 | 110.809 | |
H6 | N2 | H7 | 109.171 |