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 | -26.605602 |
Energy at 298.15K | |
HF Energy | -26.210497 |
Nuclear repulsion energy | 63.513595 |
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' | 2246 | 2132 | 0.00 | 367.25 | 0.03 | 0.05 |
2 | A' | 2242 | 2128 | 0.00 | 263.66 | 0.15 | 0.27 |
3 | A' | 1037 | 985 | 0.00 | 14.68 | 0.72 | 0.84 |
4 | A' | 977 | 927 | 0.00 | 18.14 | 0.74 | 0.85 |
5 | A' | 668 | 634 | 0.00 | 0.86 | 0.07 | 0.13 |
6 | A' | 479 | 454 | 0.00 | 9.79 | 0.14 | 0.25 |
7 | A" | 2243 | 2129 | 467.52 | 0.00 | 0.75 | 0.86 |
8 | A" | 961 | 913 | 192.71 | 0.00 | 0.75 | 0.86 |
9 | A" | 742 | 704 | 121.18 | 0.00 | 0.75 | 0.86 |
10 | A" | 166 | 158 | 2.42 | 0.00 | 0.00 | 0.00 |
11 | A" | 58 | 56 | 0.38 | 0.00 | 0.75 | 0.86 |
12 | E' | 2255 | 2141 | 242.11 | 68.70 | 0.75 | 0.86 |
12 | E' | 2255 | 2141 | 242.11 | 68.70 | 0.75 | 0.86 |
13 | E' | 2228 | 2115 | 105.45 | 1.85 | 0.75 | 0.86 |
13 | E' | 2228 | 2115 | 105.45 | 1.85 | 0.75 | 0.86 |
14 | E' | 1009 | 958 | 50.12 | 5.66 | 0.75 | 0.86 |
14 | E' | 1009 | 958 | 50.12 | 5.66 | 0.75 | 0.86 |
15 | E' | 983 | 934 | 197.16 | 7.84 | 0.75 | 0.86 |
15 | E' | 983 | 934 | 197.16 | 7.84 | 0.75 | 0.86 |
16 | E' | 955 | 907 | 634.53 | 19.16 | 0.75 | 0.86 |
16 | E' | 955 | 907 | 634.53 | 19.16 | 0.75 | 0.86 |
17 | E' | 699 | 663 | 3.96 | 11.34 | 0.75 | 0.86 |
17 | E' | 699 | 663 | 3.96 | 11.34 | 0.75 | 0.86 |
18 | E' | 179 | 170 | 0.62 | 0.03 | 0.75 | 0.86 |
18 | E' | 179 | 170 | 0.62 | 0.03 | 0.75 | 0.86 |
19 | E" | 2239 | 2126 | 0.00 | 114.54 | 0.75 | 0.86 |
19 | E" | 2239 | 2126 | 0.00 | 114.54 | 0.75 | 0.86 |
20 | E" | 958 | 909 | 0.00 | 22.84 | 0.75 | 0.86 |
20 | E" | 958 | 909 | 0.00 | 22.84 | 0.75 | 0.86 |
21 | E" | 701 | 665 | 0.00 | 11.16 | 0.75 | 0.86 |
21 | E" | 701 | 665 | 0.00 | 11.16 | 0.75 | 0.86 |
22 | E" | 82 | 78 | 0.00 | 0.54 | 0.75 | 0.86 |
22 | E" | 82 | 78 | 0.00 | 0.54 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.10062 | 0.10062 | 0.05313 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.764 | 0.000 |
Si3 | -1.527 | -0.882 | 0.000 |
Si4 | 1.527 | -0.882 | 0.000 |
H5 | -1.431 | 2.212 | 0.000 |
H6 | -1.200 | -2.345 | 0.000 |
H7 | 2.631 | 0.133 | 0.000 |
H8 | 0.690 | 2.312 | 1.213 |
H9 | 0.690 | 2.312 | -1.213 |
H10 | -2.347 | -0.558 | 1.213 |
H11 | -2.347 | -0.558 | -1.213 |
H12 | 1.657 | -1.753 | 1.213 |
H13 | 1.657 | -1.753 | -1.213 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7637 | 1.7637 | 1.7637 | 2.6342 | 2.6342 | 2.6342 | 2.7005 | 2.7005 | 2.7005 | 2.7005 | 2.7005 | 2.7005 | Si2 | 1.7637 | 3.0549 | 3.0549 | 1.4992 | 4.2804 | 3.0952 | 1.4996 | 1.4996 | 3.5175 | 3.5175 | 4.0729 | 4.0729 | Si3 | 1.7637 | 3.0549 | 3.0549 | 3.0952 | 1.4992 | 4.2804 | 4.0729 | 4.0729 | 1.4996 | 1.4996 | 3.5175 | 3.5175 | Si4 | 1.7637 | 3.0549 | 3.0549 | 4.2804 | 3.0952 | 1.4992 | 3.5175 | 3.5175 | 4.0729 | 4.0729 | 1.4996 | 1.4996 | H5 | 2.6342 | 1.4992 | 3.0952 | 4.2804 | 4.5626 | 4.5626 | 2.4453 | 2.4453 | 3.1601 | 3.1601 | 5.1700 | 5.1700 | H6 | 2.6342 | 4.2804 | 1.4992 | 3.0952 | 4.5626 | 4.5626 | 5.1700 | 5.1700 | 2.4453 | 2.4453 | 3.1601 | 3.1601 | H7 | 2.6342 | 3.0952 | 4.2804 | 1.4992 | 4.5626 | 4.5626 | 3.1601 | 3.1601 | 5.1700 | 5.1700 | 2.4453 | 2.4453 | H8 | 2.7005 | 1.4996 | 4.0729 | 3.5175 | 2.4453 | 5.1700 | 3.1601 | 2.4269 | 4.1786 | 4.8322 | 4.1786 | 4.8322 | H9 | 2.7005 | 1.4996 | 4.0729 | 3.5175 | 2.4453 | 5.1700 | 3.1601 | 2.4269 | 4.8322 | 4.1786 | 4.8322 | 4.1786 | H10 | 2.7005 | 3.5175 | 1.4996 | 4.0729 | 3.1601 | 2.4453 | 5.1700 | 4.1786 | 4.8322 | 2.4269 | 4.1786 | 4.8322 | H11 | 2.7005 | 3.5175 | 1.4996 | 4.0729 | 3.1601 | 2.4453 | 5.1700 | 4.8322 | 4.1786 | 2.4269 | 4.8322 | 4.1786 | H12 | 2.7005 | 4.0729 | 3.5175 | 1.4996 | 5.1700 | 3.1601 | 2.4453 | 4.1786 | 4.8322 | 4.1786 | 4.8322 | 2.4269 | H13 | 2.7005 | 4.0729 | 3.5175 | 1.4996 | 5.1700 | 3.1601 | 2.4453 | 4.8322 | 4.1786 | 4.8322 | 4.1786 | 2.4269 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 107.389 | N1 | Si2 | H8 | 111.434 | |
N1 | Si2 | H9 | 111.434 | N1 | Si3 | H6 | 107.390 | |
N1 | Si3 | H10 | 111.434 | N1 | Si3 | H11 | 111.434 | |
N1 | Si4 | H7 | 107.390 | N1 | Si4 | H12 | 111.434 | |
N1 | Si4 | H13 | 111.434 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 109.258 | H5 | Si2 | H9 | 109.258 | |
H6 | Si3 | H10 | 109.258 | H6 | Si3 | H11 | 109.258 | |
H7 | Si4 | H12 | 109.258 | H7 | Si4 | H13 | 109.258 | |
H8 | Si2 | H9 | 108.035 | H10 | Si3 | H11 | 108.035 | |
H12 | Si4 | H13 | 108.035 |