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 | -927.119929 |
Energy at 298.15K | |
HF Energy | -926.538201 |
Nuclear repulsion energy | 286.786885 |
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' | 2232 | 2150 | 0.00 | |||
2 | A' | 2221 | 2140 | 0.00 | |||
3 | A' | 1019 | 982 | 0.00 | |||
4 | A' | 960 | 925 | 0.00 | |||
5 | A' | 660 | 636 | 0.00 | |||
6 | A' | 474 | 457 | 0.00 | |||
7 | A" | 2225 | 2144 | 379.56 | |||
8 | A" | 943 | 909 | 178.57 | |||
9 | A" | 733 | 706 | 113.11 | |||
10 | A" | 160 | 154 | 1.02 | |||
11 | A" | 79 | 77 | 0.00 | |||
12 | E' | 2231 | 2150 | 235.28 | |||
12 | E' | 2231 | 2150 | 235.28 | |||
13 | E' | 2219 | 2138 | 63.22 | |||
13 | E' | 2219 | 2138 | 63.22 | |||
14 | E' | 997 | 961 | 26.40 | |||
14 | E' | 997 | 961 | 26.40 | |||
15 | E' | 967 | 931 | 188.89 | |||
15 | E' | 967 | 931 | 188.89 | |||
16 | E' | 939 | 905 | 652.23 | |||
16 | E' | 939 | 905 | 652.23 | |||
17 | E' | 687 | 662 | 3.82 | |||
17 | E' | 687 | 662 | 3.82 | |||
18 | E' | 179 | 172 | 0.61 | |||
18 | E' | 179 | 172 | 0.61 | |||
19 | E" | 2222 | 2141 | 0.00 | |||
19 | E" | 2222 | 2141 | 0.00 | |||
20 | E" | 944 | 909 | 0.00 | |||
20 | E" | 944 | 909 | 0.00 | |||
21 | E" | 693 | 668 | 0.00 | |||
21 | E" | 693 | 668 | 0.00 | |||
22 | E" | 84 | 81 | 0.00 | |||
22 | E" | 84 | 81 | 0.00 |
A | B | C |
---|---|---|
0.09938 | 0.09938 | 0.05243 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.777 | 0.000 |
Si3 | -1.539 | -0.889 | 0.000 |
Si4 | 1.539 | -0.889 | 0.000 |
H5 | -1.428 | 2.218 | 0.000 |
H6 | -1.206 | -2.345 | 0.000 |
H7 | 2.634 | 0.128 | 0.000 |
H8 | 0.689 | 2.318 | 1.210 |
H9 | 0.689 | 2.318 | -1.210 |
H10 | -2.352 | -0.562 | 1.210 |
H11 | -2.352 | -0.562 | -1.210 |
H12 | 1.663 | -1.756 | 1.210 |
H13 | 1.663 | -1.756 | -1.210 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7774 | 1.7774 | 1.7774 | 2.6376 | 2.6376 | 2.6376 | 2.7039 | 2.7039 | 2.7039 | 2.7039 | 2.7039 | 2.7039 | Si2 | 1.7774 | 3.0786 | 3.0786 | 1.4943 | 4.2958 | 3.1083 | 1.4936 | 1.4936 | 3.5310 | 3.5310 | 4.0880 | 4.0880 | Si3 | 1.7774 | 3.0786 | 3.0786 | 3.1083 | 1.4943 | 4.2958 | 4.0880 | 4.0880 | 1.4936 | 1.4936 | 3.5310 | 3.5310 | Si4 | 1.7774 | 3.0786 | 3.0786 | 4.2958 | 3.1083 | 1.4943 | 3.5310 | 3.5310 | 4.0880 | 4.0880 | 1.4936 | 1.4936 | H5 | 2.6376 | 1.4943 | 3.1083 | 4.2958 | 4.5684 | 4.5684 | 2.4407 | 2.4407 | 3.1690 | 3.1690 | 5.1772 | 5.1772 | H6 | 2.6376 | 4.2958 | 1.4943 | 3.1083 | 4.5684 | 4.5684 | 5.1772 | 5.1772 | 2.4407 | 2.4407 | 3.1690 | 3.1690 | H7 | 2.6376 | 3.1083 | 4.2958 | 1.4943 | 4.5684 | 4.5684 | 3.1690 | 3.1690 | 5.1772 | 5.1772 | 2.4407 | 2.4407 | H8 | 2.7039 | 1.4936 | 4.0880 | 3.5310 | 2.4407 | 5.1772 | 3.1690 | 2.4199 | 4.1882 | 4.8370 | 4.1882 | 4.8370 | H9 | 2.7039 | 1.4936 | 4.0880 | 3.5310 | 2.4407 | 5.1772 | 3.1690 | 2.4199 | 4.8370 | 4.1882 | 4.8370 | 4.1882 | H10 | 2.7039 | 3.5310 | 1.4936 | 4.0880 | 3.1690 | 2.4407 | 5.1772 | 4.1882 | 4.8370 | 2.4199 | 4.1882 | 4.8370 | H11 | 2.7039 | 3.5310 | 1.4936 | 4.0880 | 3.1690 | 2.4407 | 5.1772 | 4.8370 | 4.1882 | 2.4199 | 4.8370 | 4.1882 | H12 | 2.7039 | 4.0880 | 3.5310 | 1.4936 | 5.1772 | 3.1690 | 2.4407 | 4.1882 | 4.8370 | 4.1882 | 4.8370 | 2.4199 | H13 | 2.7039 | 4.0880 | 3.5310 | 1.4936 | 5.1772 | 3.1690 | 2.4407 | 4.8370 | 4.1882 | 4.8370 | 4.1882 | 2.4199 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 107.129 | N1 | Si2 | H8 | 111.206 | |
N1 | Si2 | H9 | 111.206 | N1 | Si3 | H6 | 107.129 | |
N1 | Si3 | H10 | 111.206 | N1 | Si3 | H11 | 111.206 | |
N1 | Si4 | H7 | 107.129 | N1 | Si4 | H12 | 111.206 | |
N1 | Si4 | H13 | 111.206 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 109.541 | H5 | Si2 | H9 | 109.541 | |
H6 | Si3 | H10 | 109.541 | H6 | Si3 | H11 | 109.541 | |
H7 | Si4 | H12 | 109.541 | H7 | Si4 | H13 | 109.541 | |
H8 | Si2 | H9 | 108.202 | H10 | Si3 | H11 | 108.202 | |
H12 | Si4 | H13 | 108.202 |