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 | -346.623674 |
Energy at 298.15K | |
HF Energy | -346.305068 |
Nuclear repulsion energy | 63.931933 |
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' | 3554 | 3367 | 9.02 | |||
2 | A' | 2253 | 2134 | 74.20 | |||
3 | A' | 2206 | 2089 | 173.88 | |||
4 | A' | 1595 | 1511 | 22.99 | |||
5 | A' | 1009 | 955 | 240.99 | |||
6 | A' | 940 | 890 | 103.41 | |||
7 | A' | 819 | 775 | 25.55 | |||
8 | A' | 729 | 690 | 108.46 | |||
9 | A' | 536 | 508 | 148.06 | |||
10 | A" | 3643 | 3451 | 10.56 | |||
11 | A" | 2258 | 2139 | 143.35 | |||
12 | A" | 994 | 942 | 69.71 | |||
13 | A" | 963 | 912 | 43.76 | |||
14 | A" | 642 | 608 | 46.16 | |||
15 | A" | 219 | 208 | 19.12 |
A | B | C |
---|---|---|
2.23063 | 0.40967 | 0.39810 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.029 | -0.583 | 0.000 |
N2 | -0.029 | 1.180 | 0.000 |
H3 | 1.313 | -1.250 | 0.000 |
H4 | -0.753 | -1.032 | 1.222 |
H5 | -0.753 | -1.032 | -1.222 |
H6 | 0.396 | 1.609 | -0.824 |
H7 | 0.396 | 1.609 | 0.824 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7624 | 1.4983 | 1.4898 | 1.4898 | 2.3796 | 2.3796 | N2 | 1.7624 | 2.7752 | 2.6287 | 2.6287 | 1.0211 | 1.0211 | H3 | 1.4983 | 2.7752 | 2.4098 | 2.4098 | 3.1133 | 3.1133 | H4 | 1.4898 | 2.6287 | 2.4098 | 2.4440 | 3.5326 | 2.9076 | H5 | 1.4898 | 2.6287 | 2.4098 | 2.4440 | 2.9076 | 3.5326 | H6 | 2.3796 | 1.0211 | 3.1133 | 3.5326 | 2.9076 | 1.6471 | H7 | 2.3796 | 1.0211 | 3.1133 | 2.9076 | 3.5326 | 1.6471 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 114.872 | Si1 | N2 | H7 | 114.872 | |
N2 | Si1 | H3 | 116.434 | N2 | Si1 | H4 | 107.565 | |
N2 | Si1 | H5 | 107.565 | H3 | Si1 | H4 | 107.506 | |
H3 | Si1 | H5 | 107.506 | H4 | Si1 | H5 | 110.216 | |
H6 | N2 | H7 | 107.521 |