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 | -927.150803 |
Energy at 298.15K | |
HF Energy | -926.534908 |
Nuclear repulsion energy | 292.052704 |
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' | 2282 | 2162 | 0.00 | |||
2 | A' | 2268 | 2149 | 0.00 | |||
3 | A' | 1050 | 995 | 0.00 | |||
4 | A' | 994 | 942 | 0.00 | |||
5 | A' | 668 | 633 | 0.00 | |||
6 | A' | 494 | 468 | 0.00 | |||
7 | A" | 2272 | 2153 | 339.49 | |||
8 | A" | 978 | 926 | 182.92 | |||
9 | A" | 755 | 715 | 111.30 | |||
10 | A" | 176 | 167 | 0.61 | |||
11 | A" | 110 | 104 | 0.10 | |||
12 | E' | 2278 | 2158 | 225.82 | |||
12 | E' | 2278 | 2158 | 225.82 | |||
13 | E' | 2268 | 2149 | 43.19 | |||
13 | E' | 2268 | 2149 | 43.19 | |||
14 | E' | 1030 | 976 | 87.80 | |||
14 | E' | 1030 | 976 | 87.80 | |||
15 | E' | 1002 | 950 | 189.63 | |||
15 | E' | 1002 | 950 | 189.63 | |||
16 | E' | 970 | 919 | 588.04 | |||
16 | E' | 970 | 919 | 588.04 | |||
17 | E' | 706 | 669 | 0.98 | |||
17 | E' | 706 | 669 | 0.98 | |||
18 | E' | 180 | 171 | 0.52 | |||
18 | E' | 180 | 171 | 0.52 | |||
19 | E" | 2270 | 2150 | 0.00 | |||
19 | E" | 2270 | 2150 | 0.00 | |||
20 | E" | 974 | 923 | 0.00 | |||
20 | E" | 974 | 923 | 0.00 | |||
21 | E" | 704 | 667 | 0.00 | |||
21 | E" | 704 | 667 | 0.00 | |||
22 | E" | 87 | 82 | 0.00 | |||
22 | E" | 87 | 82 | 0.00 |
A | B | C |
---|---|---|
0.10330 | 0.10330 | 0.05455 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.741 | 0.000 |
Si3 | -1.507 | -0.870 | 0.000 |
Si4 | 1.507 | -0.870 | 0.000 |
H5 | -1.413 | 2.182 | 0.000 |
H6 | -1.183 | -2.315 | 0.000 |
H7 | 2.596 | 0.133 | 0.000 |
H8 | 0.679 | 2.284 | 1.197 |
H9 | 0.679 | 2.284 | -1.197 |
H10 | -2.317 | -0.554 | 1.197 |
H11 | -2.317 | -0.554 | -1.197 |
H12 | 1.638 | -1.730 | 1.197 |
H13 | 1.638 | -1.730 | -1.197 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7406 | 1.7406 | 1.7406 | 2.5995 | 2.5995 | 2.5995 | 2.6664 | 2.6664 | 2.6664 | 2.6664 | 2.6664 | 2.6664 | Si2 | 1.7406 | 3.0148 | 3.0148 | 1.4806 | 4.2244 | 3.0535 | 1.4797 | 1.4797 | 3.4739 | 3.4739 | 4.0201 | 4.0201 | Si3 | 1.7406 | 3.0148 | 3.0148 | 3.0535 | 1.4806 | 4.2244 | 4.0201 | 4.0201 | 1.4797 | 1.4797 | 3.4739 | 3.4739 | Si4 | 1.7406 | 3.0148 | 3.0148 | 4.2244 | 3.0535 | 1.4806 | 3.4739 | 3.4739 | 4.0201 | 4.0201 | 1.4797 | 1.4797 | H5 | 2.5995 | 1.4806 | 3.0535 | 4.2244 | 4.5025 | 4.5025 | 2.4127 | 2.4127 | 3.1200 | 3.1200 | 5.1035 | 5.1035 | H6 | 2.5995 | 4.2244 | 1.4806 | 3.0535 | 4.5025 | 4.5025 | 5.1035 | 5.1035 | 2.4127 | 2.4127 | 3.1200 | 3.1200 | H7 | 2.5995 | 3.0535 | 4.2244 | 1.4806 | 4.5025 | 4.5025 | 3.1200 | 3.1200 | 5.1035 | 5.1035 | 2.4127 | 2.4127 | H8 | 2.6664 | 1.4797 | 4.0201 | 3.4739 | 2.4127 | 5.1035 | 3.1200 | 2.3947 | 4.1266 | 4.7711 | 4.1266 | 4.7711 | H9 | 2.6664 | 1.4797 | 4.0201 | 3.4739 | 2.4127 | 5.1035 | 3.1200 | 2.3947 | 4.7711 | 4.1266 | 4.7711 | 4.1266 | H10 | 2.6664 | 3.4739 | 1.4797 | 4.0201 | 3.1200 | 2.4127 | 5.1035 | 4.1266 | 4.7711 | 2.3947 | 4.1266 | 4.7711 | H11 | 2.6664 | 3.4739 | 1.4797 | 4.0201 | 3.1200 | 2.4127 | 5.1035 | 4.7711 | 4.1266 | 2.3947 | 4.7711 | 4.1266 | H12 | 2.6664 | 4.0201 | 3.4739 | 1.4797 | 5.1035 | 3.1200 | 2.4127 | 4.1266 | 4.7711 | 4.1266 | 4.7711 | 2.3947 | H13 | 2.6664 | 4.0201 | 3.4739 | 1.4797 | 5.1035 | 3.1200 | 2.4127 | 4.7711 | 4.1266 | 4.7711 | 4.1266 | 2.3947 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 107.335 | N1 | Si2 | H8 | 111.533 | |
N1 | Si2 | H9 | 111.533 | N1 | Si3 | H6 | 107.335 | |
N1 | Si3 | H10 | 111.533 | N1 | Si3 | H11 | 111.533 | |
N1 | Si4 | H7 | 107.335 | N1 | Si4 | H12 | 111.533 | |
N1 | Si4 | H13 | 111.533 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 109.183 | H5 | Si2 | H9 | 109.183 | |
H6 | Si3 | H10 | 109.183 | H6 | Si3 | H11 | 109.183 | |
H7 | Si4 | H12 | 109.183 | H7 | Si4 | H13 | 109.183 | |
H8 | Si2 | H9 | 108.034 | H10 | Si3 | H11 | 108.034 | |
H12 | Si4 | H13 | 108.034 |