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 | -927.069293 |
Energy at 298.15K | |
HF Energy | -926.532183 |
Nuclear repulsion energy | 287.565739 |
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' | 2267 | 2149 | 0.00 | |||
2 | A' | 2257 | 2140 | 0.00 | |||
3 | A' | 1047 | 992 | 0.00 | |||
4 | A' | 981 | 930 | 0.00 | |||
5 | A' | 669 | 634 | 0.00 | |||
6 | A' | 485 | 459 | 0.00 | |||
7 | A" | 2260 | 2142 | 381.48 | |||
8 | A" | 963 | 913 | 208.57 | |||
9 | A" | 754 | 714 | 130.16 | |||
10 | A" | 163 | 154 | 0.94 | |||
11 | A" | 87 | 83 | 0.11 | |||
12 | E' | 2267 | 2149 | 228.12 | |||
12 | E' | 2267 | 2149 | 228.12 | |||
13 | E' | 2254 | 2136 | 69.24 | |||
13 | E' | 2254 | 2136 | 69.24 | |||
14 | E' | 1018 | 965 | 23.55 | |||
14 | E' | 1018 | 965 | 23.55 | |||
15 | E' | 989 | 937 | 237.06 | |||
15 | E' | 989 | 937 | 237.06 | |||
16 | E' | 960 | 910 | 682.58 | |||
16 | E' | 960 | 910 | 682.58 | |||
17 | E' | 696 | 660 | 3.51 | |||
17 | E' | 696 | 660 | 3.51 | |||
18 | E' | 180 | 171 | 0.85 | |||
18 | E' | 180 | 171 | 0.85 | |||
19 | E" | 2257 | 2140 | 0.00 | |||
19 | E" | 2257 | 2140 | 0.00 | |||
20 | E" | 958 | 908 | 0.00 | |||
20 | E" | 958 | 908 | 0.00 | |||
21 | E" | 707 | 670 | 0.00 | |||
21 | E" | 707 | 670 | 0.00 | |||
22 | E" | 77 | 73 | 0.00 | |||
22 | E" | 77 | 73 | 0.00 |
A | B | C |
---|---|---|
0.09993 | 0.09993 | 0.05271 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.772 | 0.000 |
Si3 | -1.535 | -0.886 | 0.000 |
Si4 | 1.535 | -0.886 | 0.000 |
H5 | -1.423 | 2.215 | 0.000 |
H6 | -1.206 | -2.340 | 0.000 |
H7 | 2.630 | 0.125 | 0.000 |
H8 | 0.684 | 2.318 | 1.206 |
H9 | 0.684 | 2.318 | -1.206 |
H10 | -2.349 | -0.567 | 1.206 |
H11 | -2.349 | -0.567 | -1.206 |
H12 | 1.666 | -1.751 | 1.206 |
H13 | 1.666 | -1.751 | -1.206 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7720 | 1.7720 | 1.7720 | 2.6325 | 2.6325 | 2.6325 | 2.7010 | 2.7010 | 2.7010 | 2.7010 | 2.7010 | 2.7010 | Si2 | 1.7720 | 3.0692 | 3.0692 | 1.4903 | 4.2851 | 3.1027 | 1.4899 | 1.4899 | 3.5277 | 3.5277 | 4.0795 | 4.0795 | Si3 | 1.7720 | 3.0692 | 3.0692 | 3.1027 | 1.4904 | 4.2851 | 4.0795 | 4.0795 | 1.4899 | 1.4899 | 3.5277 | 3.5277 | Si4 | 1.7720 | 3.0692 | 3.0692 | 4.2851 | 3.1027 | 1.4904 | 3.5277 | 3.5277 | 4.0795 | 4.0795 | 1.4899 | 1.4899 | H5 | 2.6325 | 1.4903 | 3.1027 | 4.2851 | 4.5596 | 4.5596 | 2.4298 | 2.4298 | 3.1701 | 3.1701 | 5.1695 | 5.1695 | H6 | 2.6325 | 4.2851 | 1.4904 | 3.1027 | 4.5596 | 4.5596 | 5.1695 | 5.1695 | 2.4298 | 2.4298 | 3.1701 | 3.1701 | H7 | 2.6325 | 3.1027 | 4.2851 | 1.4904 | 4.5596 | 4.5596 | 3.1701 | 3.1701 | 5.1695 | 5.1695 | 2.4298 | 2.4298 | H8 | 2.7010 | 1.4899 | 4.0795 | 3.5277 | 2.4298 | 5.1695 | 3.1701 | 2.4117 | 4.1862 | 4.8312 | 4.1862 | 4.8312 | H9 | 2.7010 | 1.4899 | 4.0795 | 3.5277 | 2.4298 | 5.1695 | 3.1701 | 2.4117 | 4.8312 | 4.1862 | 4.8312 | 4.1862 | H10 | 2.7010 | 3.5277 | 1.4899 | 4.0795 | 3.1701 | 2.4298 | 5.1695 | 4.1862 | 4.8312 | 2.4117 | 4.1862 | 4.8312 | H11 | 2.7010 | 3.5277 | 1.4899 | 4.0795 | 3.1701 | 2.4298 | 5.1695 | 4.8312 | 4.1862 | 2.4117 | 4.8312 | 4.1862 | H12 | 2.7010 | 4.0795 | 3.5277 | 1.4899 | 5.1695 | 3.1701 | 2.4298 | 4.1862 | 4.8312 | 4.1862 | 4.8312 | 2.4117 | H13 | 2.7010 | 4.0795 | 3.5277 | 1.4899 | 5.1695 | 3.1701 | 2.4298 | 4.8312 | 4.1862 | 4.8312 | 4.1862 | 2.4117 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 107.280 | N1 | Si2 | H8 | 111.503 | |
N1 | Si2 | H9 | 111.503 | N1 | Si3 | H6 | 107.280 | |
N1 | Si3 | H10 | 111.503 | N1 | Si3 | H11 | 111.503 | |
N1 | Si4 | H7 | 107.280 | N1 | Si4 | H12 | 111.503 | |
N1 | Si4 | H13 | 111.503 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 109.230 | H5 | Si2 | H9 | 109.230 | |
H6 | Si3 | H10 | 109.230 | H6 | Si3 | H11 | 109.230 | |
H7 | Si4 | H12 | 109.230 | H7 | Si4 | H13 | 109.230 | |
H8 | Si2 | H9 | 108.060 | H10 | Si3 | H11 | 108.060 | |
H12 | Si4 | H13 | 108.060 |