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 | C3H | 1A' |
hartrees | |
---|---|
Energy at 0K | -927.095281 |
Energy at 298.15K | |
HF Energy | -926.507447 |
Nuclear repulsion energy | 290.202277 |
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 | 2298 | 2298 | ||||
2 | ?a | 2295 | 2295 | ||||
3 | ?a | 2295 | 2295 | ||||
4 | ?a | 77 | 77 | ||||
5 | ?a | 76 | 76 | ||||
6 | ?a | 55 | 55 | ||||
7 | ?b | 2306 | 2306 | ||||
8 | ?b | 2306 | 2306 | ||||
9 | ?b | 2306 | 2306 | ||||
10 | ?b | 2296 | 2296 | ||||
11 | ?b | 2290 | 2290 | ||||
12 | ?b | 2290 | 2290 | ||||
13 | ?b | 712 | 712 | ||||
14 | ?b | 712 | 712 | ||||
15 | ?b | 681 | 681 | ||||
16 | ?c | 1007 | 1007 | ||||
17 | ?c | 1007 | 1007 | ||||
18 | ?c | 999 | 999 | ||||
19 | ?c | 977 | 977 | ||||
20 | ?c | 977 | 977 | ||||
21 | A' | 1057 | 1057 | ||||
22 | A' | 487 | 487 | ||||
23 | A" | 981 | 981 | ||||
24 | A" | 754 | 754 | ||||
25 | A" | 191 | 191 | ||||
26 | E' | 1029 | 1029 | ||||
26 | E' | 1029 | 1029 | ||||
27 | E' | 184 | 184 | ||||
27 | E' | 184 | 184 | ||||
28 | E" | 977 | 977 | ||||
28 | E" | 977 | 977 | ||||
29 | E" | 706 | 706 | ||||
29 | E" | 706 | 706 |
A | B | C |
---|---|---|
0.10178 | 0.10178 | 0.05369 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.756 | 0.000 |
Si3 | -1.521 | -0.878 | 0.000 |
Si4 | 1.521 | -0.878 | 0.000 |
H5 | -1.411 | 2.196 | 0.000 |
H6 | -1.196 | -2.319 | 0.000 |
H7 | 2.607 | 0.124 | 0.000 |
H8 | 0.681 | 2.293 | 1.196 |
H9 | 0.681 | 2.293 | -1.196 |
H10 | -2.327 | -0.557 | 1.196 |
H11 | -2.327 | -0.557 | -1.196 |
H12 | 1.646 | -1.736 | 1.196 |
H13 | 1.646 | -1.736 | -1.196 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7558 | 1.7558 | 1.7558 | 2.6099 | 2.6099 | 2.6099 | 2.6746 | 2.6746 | 2.6746 | 2.6746 | 2.6746 | 2.6746 | Si2 | 1.7558 | 3.0412 | 3.0412 | 1.4776 | 4.2473 | 3.0757 | 1.4773 | 1.4773 | 3.4917 | 3.4917 | 4.0415 | 4.0415 | Si3 | 1.7558 | 3.0412 | 3.0412 | 3.0757 | 1.4776 | 4.2473 | 4.0415 | 4.0415 | 1.4773 | 1.4773 | 3.4917 | 3.4917 | Si4 | 1.7558 | 3.0412 | 3.0412 | 4.2473 | 3.0757 | 1.4776 | 3.4917 | 3.4917 | 4.0415 | 4.0415 | 1.4773 | 1.4773 | H5 | 2.6099 | 1.4776 | 3.0757 | 4.2473 | 4.5204 | 4.5204 | 2.4112 | 2.4112 | 3.1380 | 3.1380 | 5.1218 | 5.1218 | H6 | 2.6099 | 4.2473 | 1.4776 | 3.0757 | 4.5204 | 4.5204 | 5.1218 | 5.1218 | 2.4112 | 2.4112 | 3.1380 | 3.1380 | H7 | 2.6099 | 3.0757 | 4.2473 | 1.4776 | 4.5204 | 4.5204 | 3.1380 | 3.1380 | 5.1218 | 5.1218 | 2.4112 | 2.4112 | H8 | 2.6746 | 1.4773 | 4.0415 | 3.4917 | 2.4112 | 5.1218 | 3.1380 | 2.3913 | 4.1438 | 4.7843 | 4.1438 | 4.7843 | H9 | 2.6746 | 1.4773 | 4.0415 | 3.4917 | 2.4112 | 5.1218 | 3.1380 | 2.3913 | 4.7843 | 4.1438 | 4.7843 | 4.1438 | H10 | 2.6746 | 3.4917 | 1.4773 | 4.0415 | 3.1380 | 2.4112 | 5.1218 | 4.1438 | 4.7843 | 2.3913 | 4.1438 | 4.7843 | H11 | 2.6746 | 3.4917 | 1.4773 | 4.0415 | 3.1380 | 2.4112 | 5.1218 | 4.7843 | 4.1438 | 2.3913 | 4.7843 | 4.1438 | H12 | 2.6746 | 4.0415 | 3.4917 | 1.4773 | 5.1218 | 3.1380 | 2.4112 | 4.1438 | 4.7843 | 4.1438 | 4.7843 | 2.3913 | H13 | 2.6746 | 4.0415 | 3.4917 | 1.4773 | 5.1218 | 3.1380 | 2.4112 | 4.7843 | 4.1438 | 4.7843 | 4.1438 | 2.3913 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 107.325 | N1 | Si2 | H8 | 111.341 | |
N1 | Si2 | H9 | 111.341 | N1 | Si3 | H6 | 107.325 | |
N1 | Si3 | H10 | 111.341 | N1 | Si3 | H11 | 111.341 | |
N1 | Si4 | H7 | 107.325 | N1 | Si4 | H12 | 111.341 | |
N1 | Si4 | H13 | 111.341 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 109.371 | H5 | Si2 | H9 | 109.371 | |
H6 | Si3 | H10 | 109.371 | H6 | Si3 | H11 | 109.371 | |
H7 | Si4 | H12 | 109.371 | H7 | Si4 | H13 | 109.371 | |
H8 | Si2 | H9 | 108.066 | H10 | Si3 | H11 | 108.066 | |
H12 | Si4 | H13 | 108.066 |