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 | C3H | 1A' |
hartrees | |
---|---|
Energy at 0K | -927.051773 |
Energy at 298.15K | |
HF Energy | -926.507301 |
Nuclear repulsion energy | 289.687226 |
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 | 2286 | 2194 | ||||
2 | ?a | 2283 | 2191 | ||||
3 | ?a | 2283 | 2191 | ||||
4 | ?a | 980 | 940 | ||||
5 | ?a | 976 | 936 | ||||
6 | ?a | 976 | 936 | ||||
7 | ?a | 76 | 73 | ||||
8 | ?a | 75 | 72 | ||||
9 | ?a | 51 | 49 | ||||
10 | ?b | 2296 | 2203 | ||||
11 | ?b | 2295 | 2202 | ||||
12 | ?b | 2295 | 2202 | ||||
13 | ?b | 2285 | 2192 | ||||
14 | ?b | 2280 | 2188 | ||||
15 | ?b | 2280 | 2188 | ||||
16 | ?b | 1006 | 965 | ||||
17 | ?b | 1006 | 965 | ||||
18 | ?b | 998 | 958 | ||||
19 | ?b | 709 | 681 | ||||
20 | ?b | 709 | 681 | ||||
21 | ?b | 680 | 653 | ||||
22 | A' | 1056 | 1013 | ||||
23 | A' | 484 | 465 | ||||
24 | A" | 752 | 722 | ||||
25 | A" | 188 | 180 | ||||
26 | E' | 1025 | 984 | ||||
26 | E' | 1025 | 984 | ||||
27 | E' | 974 | 934 | ||||
27 | E' | 973 | 934 | ||||
28 | E' | 184 | 176 | ||||
28 | E' | 184 | 176 | ||||
29 | E" | 705 | 676 | ||||
29 | E" | 705 | 676 |
A | B | C |
---|---|---|
0.10140 | 0.10140 | 0.05348 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.759 | 0.000 |
Si3 | -1.524 | -0.880 | 0.000 |
Si4 | 1.524 | -0.880 | 0.000 |
H5 | -1.411 | 2.200 | 0.000 |
H6 | -1.200 | -2.322 | 0.000 |
H7 | 2.611 | 0.122 | 0.000 |
H8 | 0.682 | 2.297 | 1.196 |
H9 | 0.682 | 2.297 | -1.196 |
H10 | -2.330 | -0.558 | 1.196 |
H11 | -2.330 | -0.558 | -1.196 |
H12 | 1.649 | -1.739 | 1.196 |
H13 | 1.649 | -1.739 | -1.196 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7594 | 1.7594 | 1.7594 | 2.6141 | 2.6141 | 2.6141 | 2.6785 | 2.6785 | 2.6785 | 2.6785 | 2.6785 | 2.6785 | Si2 | 1.7594 | 3.0474 | 3.0474 | 1.4787 | 4.2546 | 3.0821 | 1.4784 | 1.4784 | 3.4979 | 3.4979 | 4.0484 | 4.0484 | Si3 | 1.7594 | 3.0474 | 3.0474 | 3.0821 | 1.4787 | 4.2546 | 4.0484 | 4.0484 | 1.4784 | 1.4784 | 3.4979 | 3.4979 | Si4 | 1.7594 | 3.0474 | 3.0474 | 4.2546 | 3.0821 | 1.4787 | 3.4979 | 3.4979 | 4.0484 | 4.0484 | 1.4784 | 1.4784 | H5 | 2.6141 | 1.4787 | 3.0821 | 4.2546 | 4.5277 | 4.5277 | 2.4129 | 2.4129 | 3.1443 | 3.1443 | 5.1298 | 5.1298 | H6 | 2.6141 | 4.2546 | 1.4787 | 3.0821 | 4.5277 | 4.5277 | 5.1299 | 5.1299 | 2.4129 | 2.4129 | 3.1443 | 3.1443 | H7 | 2.6141 | 3.0821 | 4.2546 | 1.4787 | 4.5277 | 4.5277 | 3.1443 | 3.1443 | 5.1298 | 5.1298 | 2.4129 | 2.4129 | H8 | 2.6785 | 1.4784 | 4.0484 | 3.4979 | 2.4129 | 5.1299 | 3.1443 | 2.3930 | 4.1508 | 4.7912 | 4.1508 | 4.7912 | H9 | 2.6785 | 1.4784 | 4.0484 | 3.4979 | 2.4129 | 5.1299 | 3.1443 | 2.3930 | 4.7912 | 4.1508 | 4.7912 | 4.1508 | H10 | 2.6785 | 3.4979 | 1.4784 | 4.0484 | 3.1443 | 2.4129 | 5.1298 | 4.1508 | 4.7912 | 2.3930 | 4.1508 | 4.7912 | H11 | 2.6785 | 3.4979 | 1.4784 | 4.0484 | 3.1443 | 2.4129 | 5.1298 | 4.7912 | 4.1508 | 2.3930 | 4.7912 | 4.1508 | H12 | 2.6785 | 4.0484 | 3.4979 | 1.4784 | 5.1298 | 3.1443 | 2.4129 | 4.1508 | 4.7912 | 4.1508 | 4.7912 | 2.3930 | H13 | 2.6785 | 4.0484 | 3.4979 | 1.4784 | 5.1298 | 3.1443 | 2.4129 | 4.7912 | 4.1508 | 4.7912 | 4.1508 | 2.3930 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 107.348 | N1 | Si2 | H8 | 111.342 | |
N1 | Si2 | H9 | 111.342 | N1 | Si3 | H6 | 107.348 | |
N1 | Si3 | H10 | 111.342 | N1 | Si3 | H11 | 111.342 | |
N1 | Si4 | H7 | 107.348 | N1 | Si4 | H12 | 111.342 | |
N1 | Si4 | H13 | 111.342 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 109.364 | H5 | Si2 | H9 | 109.364 | |
H6 | Si3 | H10 | 109.364 | H6 | Si3 | H11 | 109.364 | |
H7 | Si4 | H12 | 109.364 | H7 | Si4 | H13 | 109.364 | |
H8 | Si2 | H9 | 108.055 | H10 | Si3 | H11 | 108.055 | |
H12 | Si4 | H13 | 108.055 |