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 | -927.053222 |
Energy at 298.15K | |
HF Energy | -926.561696 |
Nuclear repulsion energy | 290.159627 |
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 | 2199 | 2117 | ||||
2 | ?a | 2196 | 2114 | ||||
3 | ?a | 2196 | 2114 | ||||
4 | ?a | 950 | 915 | ||||
5 | ?a | 945 | 910 | ||||
6 | ?a | 945 | 910 | ||||
7 | ?a | 113 | 109 | ||||
8 | ?a | 89 | 86 | ||||
9 | ?a | 87 | 84 | ||||
10 | ?b | 967 | 931 | ||||
11 | ?b | 956 | 921 | ||||
12 | ?b | 956 | 921 | ||||
13 | ?c | 2206 | 2124 | ||||
14 | ?c | 2206 | 2124 | ||||
15 | ?c | 2196 | 2114 | ||||
16 | ?c | 2196 | 2114 | ||||
17 | ?c | 2196 | 2114 | ||||
18 | A' | 2210 | 2128 | ||||
19 | A' | 1036 | 998 | ||||
20 | A' | 668 | 644 | ||||
21 | A' | 491 | 473 | ||||
22 | A" | 758 | 730 | ||||
23 | A" | 181 | 174 | ||||
24 | E' | 1017 | 979 | ||||
24 | E' | 1017 | 979 | ||||
25 | E' | 977 | 941 | ||||
25 | E' | 977 | 941 | ||||
26 | E' | 701 | 675 | ||||
26 | E' | 701 | 675 | ||||
27 | E' | 189 | 182 | ||||
27 | E' | 189 | 182 | ||||
28 | E" | 703 | 677 | ||||
28 | E" | 703 | 677 |
A | B | C |
---|---|---|
0.10198 | 0.10198 | 0.05385 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.751 | 0.000 |
Si3 | -1.517 | -0.876 | 0.000 |
Si4 | 1.517 | -0.876 | 0.000 |
H5 | -1.423 | 2.197 | 0.000 |
H6 | -1.191 | -2.331 | 0.000 |
H7 | 2.614 | 0.134 | 0.000 |
H8 | 0.683 | 2.301 | 1.205 |
H9 | 0.683 | 2.301 | -1.205 |
H10 | -2.334 | -0.559 | 1.205 |
H11 | -2.334 | -0.559 | -1.205 |
H12 | 1.652 | -1.742 | 1.205 |
H13 | 1.652 | -1.742 | -1.205 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7515 | 1.7515 | 1.7515 | 2.6174 | 2.6174 | 2.6174 | 2.6859 | 2.6859 | 2.6859 | 2.6859 | 2.6859 | 2.6859 | Si2 | 1.7515 | 3.0337 | 3.0337 | 1.4908 | 4.2523 | 3.0742 | 1.4904 | 1.4904 | 3.4988 | 3.4988 | 4.0476 | 4.0476 | Si3 | 1.7515 | 3.0337 | 3.0337 | 3.0742 | 1.4908 | 4.2523 | 4.0476 | 4.0476 | 1.4904 | 1.4904 | 3.4988 | 3.4988 | Si4 | 1.7515 | 3.0337 | 3.0337 | 4.2523 | 3.0742 | 1.4908 | 3.4988 | 3.4988 | 4.0476 | 4.0476 | 1.4904 | 1.4904 | H5 | 2.6174 | 1.4908 | 3.0742 | 4.2523 | 4.5335 | 4.5335 | 2.4282 | 2.4282 | 3.1436 | 3.1436 | 5.1398 | 5.1398 | H6 | 2.6174 | 4.2523 | 1.4908 | 3.0742 | 4.5335 | 4.5335 | 5.1398 | 5.1398 | 2.4282 | 2.4282 | 3.1436 | 3.1436 | H7 | 2.6174 | 3.0742 | 4.2523 | 1.4908 | 4.5335 | 4.5335 | 3.1436 | 3.1436 | 5.1398 | 5.1398 | 2.4282 | 2.4282 | H8 | 2.6859 | 1.4904 | 4.0476 | 3.4988 | 2.4282 | 5.1398 | 3.1436 | 2.4109 | 4.1573 | 4.8058 | 4.1573 | 4.8058 | H9 | 2.6859 | 1.4904 | 4.0476 | 3.4988 | 2.4282 | 5.1398 | 3.1436 | 2.4109 | 4.8058 | 4.1573 | 4.8058 | 4.1573 | H10 | 2.6859 | 3.4988 | 1.4904 | 4.0476 | 3.1436 | 2.4282 | 5.1398 | 4.1573 | 4.8058 | 2.4109 | 4.1573 | 4.8058 | H11 | 2.6859 | 3.4988 | 1.4904 | 4.0476 | 3.1436 | 2.4282 | 5.1398 | 4.8058 | 4.1573 | 2.4109 | 4.8058 | 4.1573 | H12 | 2.6859 | 4.0476 | 3.4988 | 1.4904 | 5.1398 | 3.1436 | 2.4282 | 4.1573 | 4.8058 | 4.1573 | 4.8058 | 2.4109 | H13 | 2.6859 | 4.0476 | 3.4988 | 1.4904 | 5.1398 | 3.1436 | 2.4282 | 4.8058 | 4.1573 | 4.8058 | 4.1573 | 2.4109 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 107.389 | N1 | Si2 | H8 | 111.642 | |
N1 | Si2 | H9 | 111.642 | N1 | Si3 | H6 | 107.389 | |
N1 | Si3 | H10 | 111.642 | N1 | Si3 | H11 | 111.642 | |
N1 | Si4 | H7 | 107.389 | N1 | Si4 | H12 | 111.642 | |
N1 | Si4 | H13 | 111.642 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 109.077 | H5 | Si2 | H9 | 109.077 | |
H6 | Si3 | H10 | 109.077 | H6 | Si3 | H11 | 109.077 | |
H7 | Si4 | H12 | 109.077 | H7 | Si4 | H13 | 109.077 | |
H8 | Si2 | H9 | 107.966 | H10 | Si3 | H11 | 107.966 | |
H12 | Si4 | H13 | 107.966 |