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 | -927.298801 |
Energy at 298.15K | |
HF Energy | -926.614829 |
Nuclear repulsion energy | 290.931242 |
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 | 168 | 163 | ||||
2 | ?a | 99 | 96 | ||||
3 | ?a | 82 | 80 | ||||
4 | ?a | 80 | 78 | ||||
5 | ?b | 2246 | 2190 | ||||
6 | ?b | 2244 | 2187 | ||||
7 | ?b | 2244 | 2187 | ||||
8 | ?b | 2234 | 2177 | ||||
9 | ?b | 2233 | 2176 | ||||
10 | ?b | 2232 | 2176 | ||||
11 | ?b | 1033 | 1007 | ||||
12 | ?b | 1022 | 996 | ||||
13 | ?b | 1022 | 996 | ||||
14 | ?b | 986 | 961 | ||||
15 | ?b | 986 | 961 | ||||
16 | ?b | 976 | 951 | ||||
17 | ?c | 2237 | 2181 | ||||
18 | ?c | 2234 | 2178 | ||||
19 | ?c | 2234 | 2178 | ||||
20 | A' | 658 | 642 | ||||
21 | A' | 490 | 478 | ||||
22 | A" | 960 | 936 | ||||
23 | A" | 745 | 727 | ||||
24 | E' | 955 | 930 | ||||
24 | E' | 954 | 930 | ||||
25 | E' | 698 | 681 | ||||
25 | E' | 698 | 681 | ||||
26 | E' | 173 | 169 | ||||
26 | E' | 173 | 169 | ||||
27 | E" | 956 | 932 | ||||
27 | E" | 956 | 932 | ||||
28 | E" | 696 | 679 | ||||
28 | E" | 696 | 679 |
A | B | C |
---|---|---|
0.10250 | 0.10250 | 0.05412 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.748 | 0.000 |
Si3 | -1.514 | -0.874 | 0.000 |
Si4 | 1.514 | -0.874 | 0.000 |
H5 | -1.419 | 2.188 | 0.000 |
H6 | -1.186 | -2.323 | 0.000 |
H7 | 2.604 | 0.135 | 0.000 |
H8 | 0.683 | 2.291 | 1.201 |
H9 | 0.683 | 2.291 | -1.201 |
H10 | -2.325 | -0.554 | 1.201 |
H11 | -2.325 | -0.554 | -1.201 |
H12 | 1.643 | -1.737 | 1.201 |
H13 | 1.643 | -1.737 | -1.201 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7477 | 1.7477 | 1.7477 | 2.6078 | 2.6078 | 2.6078 | 2.6754 | 2.6754 | 2.6754 | 2.6754 | 2.6754 | 2.6754 | Si2 | 1.7477 | 3.0271 | 3.0271 | 1.4856 | 4.2396 | 3.0634 | 1.4847 | 1.4847 | 3.4857 | 3.4857 | 4.0351 | 4.0351 | Si3 | 1.7477 | 3.0271 | 3.0271 | 3.0634 | 1.4856 | 4.2396 | 4.0351 | 4.0351 | 1.4847 | 1.4847 | 3.4857 | 3.4857 | Si4 | 1.7477 | 3.0271 | 3.0271 | 4.2396 | 3.0634 | 1.4856 | 3.4857 | 3.4857 | 4.0351 | 4.0351 | 1.4847 | 1.4847 | H5 | 2.6078 | 1.4856 | 3.0634 | 4.2396 | 4.5169 | 4.5169 | 2.4227 | 2.4227 | 3.1283 | 3.1283 | 5.1205 | 5.1205 | H6 | 2.6078 | 4.2396 | 1.4856 | 3.0634 | 4.5169 | 4.5169 | 5.1205 | 5.1205 | 2.4227 | 2.4227 | 3.1283 | 3.1283 | H7 | 2.6078 | 3.0634 | 4.2396 | 1.4856 | 4.5169 | 4.5169 | 3.1283 | 3.1283 | 5.1205 | 5.1205 | 2.4227 | 2.4227 | H8 | 2.6754 | 1.4847 | 4.0351 | 3.4857 | 2.4227 | 5.1205 | 3.1283 | 2.4029 | 4.1403 | 4.7871 | 4.1403 | 4.7871 | H9 | 2.6754 | 1.4847 | 4.0351 | 3.4857 | 2.4227 | 5.1205 | 3.1283 | 2.4029 | 4.7871 | 4.1403 | 4.7871 | 4.1403 | H10 | 2.6754 | 3.4857 | 1.4847 | 4.0351 | 3.1283 | 2.4227 | 5.1205 | 4.1403 | 4.7871 | 2.4029 | 4.1403 | 4.7871 | H11 | 2.6754 | 3.4857 | 1.4847 | 4.0351 | 3.1283 | 2.4227 | 5.1205 | 4.7871 | 4.1403 | 2.4029 | 4.7871 | 4.1403 | H12 | 2.6754 | 4.0351 | 3.4857 | 1.4847 | 5.1205 | 3.1283 | 2.4227 | 4.1403 | 4.7871 | 4.1403 | 4.7871 | 2.4029 | H13 | 2.6754 | 4.0351 | 3.4857 | 1.4847 | 5.1205 | 3.1283 | 2.4227 | 4.7871 | 4.1403 | 4.7871 | 4.1403 | 2.4029 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 107.245 | N1 | Si2 | H8 | 111.461 | |
N1 | Si2 | H9 | 111.461 | N1 | Si3 | H6 | 107.245 | |
N1 | Si3 | H10 | 111.461 | N1 | Si3 | H11 | 111.461 | |
N1 | Si4 | H7 | 107.245 | N1 | Si4 | H12 | 111.461 | |
N1 | Si4 | H13 | 111.461 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 109.303 | H5 | Si2 | H9 | 109.303 | |
H6 | Si3 | H10 | 109.303 | H6 | Si3 | H11 | 109.303 | |
H7 | Si4 | H12 | 109.303 | H7 | Si4 | H13 | 109.303 | |
H8 | Si2 | H9 | 108.039 | H10 | Si3 | H11 | 108.039 | |
H12 | Si4 | H13 | 108.039 |