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 | -346.626696 |
Energy at 298.15K | |
HF Energy | -346.305326 |
Nuclear repulsion energy | 64.111250 |
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' | 3597 | 3382 | 10.80 | |||
2 | A' | 2284 | 2148 | 77.11 | |||
3 | A' | 2238 | 2104 | 175.14 | |||
4 | A' | 1601 | 1506 | 25.34 | |||
5 | A' | 1015 | 955 | 246.23 | |||
6 | A' | 948 | 891 | 106.01 | |||
7 | A' | 830 | 780 | 24.95 | |||
8 | A' | 736 | 692 | 111.86 | |||
9 | A' | 530 | 499 | 152.84 | |||
10 | A" | 3686 | 3466 | 13.36 | |||
11 | A" | 2290 | 2153 | 146.39 | |||
12 | A" | 1001 | 941 | 69.81 | |||
13 | A" | 966 | 908 | 47.89 | |||
14 | A" | 645 | 606 | 46.17 | |||
15 | A" | 221 | 208 | 19.12 |
A | B | C |
---|---|---|
2.24134 | 0.41222 | 0.40046 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.028 | -0.581 | 0.000 |
N2 | -0.028 | 1.175 | 0.000 |
H3 | 1.313 | -1.244 | 0.000 |
H4 | -0.750 | -1.032 | 1.220 |
H5 | -0.750 | -1.032 | -1.220 |
H6 | 0.389 | 1.607 | -0.822 |
H7 | 0.389 | 1.607 | 0.822 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7561 | 1.4957 | 1.4874 | 1.4874 | 2.3744 | 2.3744 | N2 | 1.7561 | 2.7658 | 2.6234 | 2.6234 | 1.0180 | 1.0180 | H3 | 1.4957 | 2.7658 | 2.4054 | 2.4054 | 3.1079 | 3.1079 | H4 | 1.4874 | 2.6234 | 2.4054 | 2.4393 | 3.5261 | 2.9022 | H5 | 1.4874 | 2.6234 | 2.4054 | 2.4393 | 2.9022 | 3.5261 | H6 | 2.3744 | 1.0180 | 3.1079 | 3.5261 | 2.9022 | 1.6442 | H7 | 2.3744 | 1.0180 | 3.1079 | 2.9022 | 3.5261 | 1.6442 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 115.118 | Si1 | N2 | H7 | 115.118 | |
N2 | Si1 | H3 | 116.313 | N2 | Si1 | H4 | 107.674 | |
N2 | Si1 | H5 | 107.674 | H3 | Si1 | H4 | 107.478 | |
H3 | Si1 | H5 | 107.478 | H4 | Si1 | H5 | 110.169 | |
H6 | N2 | H7 | 107.721 |