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 | -926.593660 |
Energy at 298.15K | |
HF Energy | -926.305262 |
Nuclear repulsion energy | 284.344916 |
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' | 2193 | 2051 | 0.00 | |||
2 | A' | 2179 | 2038 | 0.00 | |||
3 | A' | 1029 | 962 | 0.00 | |||
4 | A' | 977 | 914 | 0.00 | |||
5 | A' | 657 | 614 | 0.00 | |||
6 | A' | 470 | 439 | 0.00 | |||
7 | A" | 2175 | 2034 | 598.00 | |||
8 | A" | 960 | 898 | 271.49 | |||
9 | A" | 767 | 718 | 180.01 | |||
10 | A" | 244 | 229 | 2.10 | |||
11 | A" | 85 | 80 | 0.13 | |||
12 | E' | 2193 | 2051 | 288.29 | |||
12 | E' | 2193 | 2051 | 288.29 | |||
13 | E' | 2169 | 2029 | 139.29 | |||
13 | E' | 2169 | 2029 | 139.29 | |||
14 | E' | 1008 | 943 | 28.35 | |||
14 | E' | 1008 | 943 | 28.35 | |||
15 | E' | 985 | 921 | 200.12 | |||
15 | E' | 985 | 921 | 200.12 | |||
16 | E' | 952 | 891 | 754.96 | |||
16 | E' | 952 | 891 | 754.96 | |||
17 | E' | 696 | 651 | 1.90 | |||
17 | E' | 696 | 651 | 1.90 | |||
18 | E' | 214 | 200 | 0.17 | |||
18 | E' | 214 | 200 | 0.17 | |||
19 | E" | 2170 | 2030 | 0.00 | |||
19 | E" | 2170 | 2030 | 0.00 | |||
20 | E" | 953 | 891 | 0.00 | |||
20 | E" | 953 | 891 | 0.00 | |||
21 | E" | 683 | 639 | 0.00 | |||
21 | E" | 683 | 639 | 0.00 | |||
22 | E" | 67 | 63 | 0.00 | |||
22 | E" | 67 | 63 | 0.00 |
A | B | C |
---|---|---|
0.09771 | 0.09771 | 0.05153 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.791 | 0.000 |
Si3 | -1.551 | -0.896 | 0.000 |
Si4 | 1.551 | -0.896 | 0.000 |
H5 | -1.434 | 2.251 | 0.000 |
H6 | -1.232 | -2.368 | 0.000 |
H7 | 2.666 | 0.117 | 0.000 |
H8 | 0.693 | 2.350 | 1.218 |
H9 | 0.693 | 2.350 | -1.218 |
H10 | -2.381 | -0.575 | 1.218 |
H11 | -2.381 | -0.575 | -1.218 |
H12 | 1.689 | -1.775 | 1.218 |
H13 | 1.689 | -1.775 | -1.218 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7912 | 1.7912 | 1.7912 | 2.6688 | 2.6688 | 2.6688 | 2.7356 | 2.7356 | 2.7356 | 2.7356 | 2.7356 | 2.7356 | Si2 | 1.7912 | 3.1025 | 3.1025 | 1.5062 | 4.3374 | 3.1483 | 1.5080 | 1.5080 | 3.5710 | 3.5710 | 4.1292 | 4.1292 | Si3 | 1.7912 | 3.1025 | 3.1025 | 3.1483 | 1.5062 | 4.3374 | 4.1292 | 4.1292 | 1.5080 | 1.5080 | 3.5710 | 3.5710 | Si4 | 1.7912 | 3.1025 | 3.1025 | 4.3374 | 3.1483 | 1.5062 | 3.5710 | 3.5710 | 4.1292 | 4.1292 | 1.5080 | 1.5080 | H5 | 2.6688 | 1.5062 | 3.1483 | 4.3374 | 4.6226 | 4.6226 | 2.4529 | 2.4529 | 3.2191 | 3.2191 | 5.2383 | 5.2383 | H6 | 2.6688 | 4.3374 | 1.5062 | 3.1483 | 4.6226 | 4.6226 | 5.2383 | 5.2383 | 2.4529 | 2.4529 | 3.2191 | 3.2191 | H7 | 2.6688 | 3.1483 | 4.3374 | 1.5062 | 4.6226 | 4.6226 | 3.2191 | 3.2191 | 5.2383 | 5.2383 | 2.4529 | 2.4529 | H8 | 2.7356 | 1.5080 | 4.1292 | 3.5710 | 2.4529 | 5.2383 | 3.2191 | 2.4351 | 4.2431 | 4.8922 | 4.2431 | 4.8922 | H9 | 2.7356 | 1.5080 | 4.1292 | 3.5710 | 2.4529 | 5.2383 | 3.2191 | 2.4351 | 4.8922 | 4.2431 | 4.8922 | 4.2431 | H10 | 2.7356 | 3.5710 | 1.5080 | 4.1292 | 3.2191 | 2.4529 | 5.2383 | 4.2431 | 4.8922 | 2.4351 | 4.2431 | 4.8922 | H11 | 2.7356 | 3.5710 | 1.5080 | 4.1292 | 3.2191 | 2.4529 | 5.2383 | 4.8922 | 4.2431 | 2.4351 | 4.8922 | 4.2431 | H12 | 2.7356 | 4.1292 | 3.5710 | 1.5080 | 5.2383 | 3.2191 | 2.4529 | 4.2431 | 4.8922 | 4.2431 | 4.8922 | 2.4351 | H13 | 2.7356 | 4.1292 | 3.5710 | 1.5080 | 5.2383 | 3.2191 | 2.4529 | 4.8922 | 4.2431 | 4.8922 | 4.2431 | 2.4351 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 107.756 | N1 | Si2 | H8 | 111.741 | |
N1 | Si2 | H9 | 111.741 | N1 | Si3 | H6 | 107.756 | |
N1 | Si3 | H10 | 111.741 | N1 | Si3 | H11 | 111.741 | |
N1 | Si4 | H7 | 107.756 | N1 | Si4 | H12 | 111.741 | |
N1 | Si4 | H13 | 111.741 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 108.934 | H5 | Si2 | H9 | 108.934 | |
H6 | Si3 | H10 | 108.934 | H6 | Si3 | H11 | 108.934 | |
H7 | Si4 | H12 | 108.934 | H7 | Si4 | H13 | 108.934 | |
H8 | Si2 | H9 | 107.677 | H10 | Si3 | H11 | 107.677 | |
H12 | Si4 | H13 | 107.677 |