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 | -927.214119 |
Energy at 298.15K | |
HF Energy | -926.535059 |
Nuclear repulsion energy | 293.664883 |
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' | 2305 | 2305 | 0.00 | |||
2 | A' | 2291 | 2291 | 0.00 | |||
3 | A' | 1057 | 1057 | 0.00 | |||
4 | A' | 1001 | 1001 | 0.00 | |||
5 | A' | 671 | 671 | 0.00 | |||
6 | A' | 506 | 506 | 0.00 | |||
7 | A" | 2297 | 2297 | 340.22 | |||
8 | A" | 985 | 985 | 186.45 | |||
9 | A" | 766 | 766 | 116.49 | |||
10 | A" | 187 | 187 | 0.43 | |||
11 | A" | 121 | 121 | 0.16 | |||
12 | E' | 2303 | 2303 | 218.83 | |||
12 | E' | 2303 | 2303 | 218.83 | |||
13 | E' | 2291 | 2291 | 50.12 | |||
13 | E' | 2291 | 2291 | 50.12 | |||
14 | E' | 1052 | 1052 | 145.23 | |||
14 | E' | 1052 | 1052 | 145.23 | |||
15 | E' | 1011 | 1011 | 187.69 | |||
15 | E' | 1011 | 1011 | 187.69 | |||
16 | E' | 977 | 977 | 552.56 | |||
16 | E' | 977 | 977 | 552.56 | |||
17 | E' | 714 | 714 | 0.33 | |||
17 | E' | 714 | 714 | 0.33 | |||
18 | E' | 178 | 178 | 0.52 | |||
18 | E' | 178 | 178 | 0.52 | |||
19 | E" | 2295 | 2295 | 0.00 | |||
19 | E" | 2295 | 2295 | 0.00 | |||
20 | E" | 982 | 982 | 0.00 | |||
20 | E" | 982 | 982 | 0.00 | |||
21 | E" | 709 | 709 | 0.00 | |||
21 | E" | 709 | 709 | 0.00 | |||
22 | E" | 92 | 92 | 0.00 | |||
22 | E" | 92 | 92 | 0.00 |
A | B | C |
---|---|---|
0.10452 | 0.10452 | 0.05521 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.730 | 0.000 |
Si3 | -1.498 | -0.865 | 0.000 |
Si4 | 1.498 | -0.865 | 0.000 |
H5 | -1.410 | 2.169 | 0.000 |
H6 | -1.173 | -2.306 | 0.000 |
H7 | 2.583 | 0.137 | 0.000 |
H8 | 0.677 | 2.272 | 1.194 |
H9 | 0.677 | 2.272 | -1.194 |
H10 | -2.306 | -0.550 | 1.194 |
H11 | -2.306 | -0.550 | -1.194 |
H12 | 1.629 | -1.722 | 1.194 |
H13 | 1.629 | -1.722 | -1.194 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7297 | 1.7297 | 1.7297 | 2.5869 | 2.5869 | 2.5869 | 2.6541 | 2.6541 | 2.6541 | 2.6541 | 2.6541 | 2.6541 | Si2 | 1.7297 | 2.9959 | 2.9959 | 1.4770 | 4.2024 | 3.0349 | 1.4758 | 1.4758 | 3.4552 | 3.4552 | 3.9991 | 3.9991 | Si3 | 1.7297 | 2.9959 | 2.9959 | 3.0349 | 1.4770 | 4.2024 | 3.9991 | 3.9991 | 1.4758 | 1.4758 | 3.4552 | 3.4552 | Si4 | 1.7297 | 2.9959 | 2.9959 | 4.2024 | 3.0349 | 1.4770 | 3.4552 | 3.4552 | 3.9991 | 3.9991 | 1.4758 | 1.4758 | H5 | 2.5869 | 1.4770 | 3.0349 | 4.2024 | 4.4807 | 4.4807 | 2.4066 | 2.4066 | 3.1014 | 3.1014 | 5.0793 | 5.0793 | H6 | 2.5869 | 4.2024 | 1.4770 | 3.0349 | 4.4807 | 4.4807 | 5.0793 | 5.0793 | 2.4066 | 2.4066 | 3.1014 | 3.1014 | H7 | 2.5869 | 3.0349 | 4.2024 | 1.4770 | 4.4807 | 4.4807 | 3.1014 | 3.1014 | 5.0793 | 5.0793 | 2.4066 | 2.4066 | H8 | 2.6541 | 1.4758 | 3.9991 | 3.4552 | 2.4066 | 5.0793 | 3.1014 | 2.3887 | 4.1053 | 4.7497 | 4.1053 | 4.7497 | H9 | 2.6541 | 1.4758 | 3.9991 | 3.4552 | 2.4066 | 5.0793 | 3.1014 | 2.3887 | 4.7497 | 4.1053 | 4.7497 | 4.1053 | H10 | 2.6541 | 3.4552 | 1.4758 | 3.9991 | 3.1014 | 2.4066 | 5.0793 | 4.1053 | 4.7497 | 2.3887 | 4.1053 | 4.7497 | H11 | 2.6541 | 3.4552 | 1.4758 | 3.9991 | 3.1014 | 2.4066 | 5.0793 | 4.7497 | 4.1053 | 2.3887 | 4.7497 | 4.1053 | H12 | 2.6541 | 3.9991 | 3.4552 | 1.4758 | 5.0793 | 3.1014 | 2.4066 | 4.1053 | 4.7497 | 4.1053 | 4.7497 | 2.3887 | H13 | 2.6541 | 3.9991 | 3.4552 | 1.4758 | 5.0793 | 3.1014 | 2.4066 | 4.7497 | 4.1053 | 4.7497 | 4.1053 | 2.3887 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 107.295 | N1 | Si2 | H8 | 111.542 | |
N1 | Si2 | H9 | 111.542 | N1 | Si3 | H6 | 107.295 | |
N1 | Si3 | H10 | 111.542 | N1 | Si3 | H11 | 111.542 | |
N1 | Si4 | H7 | 107.295 | N1 | Si4 | H12 | 111.542 | |
N1 | Si4 | H13 | 111.542 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 109.184 | H5 | Si2 | H9 | 109.184 | |
H6 | Si3 | H10 | 109.184 | H6 | Si3 | H11 | 109.184 | |
H7 | Si4 | H12 | 109.184 | H7 | Si4 | H13 | 109.184 | |
H8 | Si2 | H9 | 108.054 | H10 | Si3 | H11 | 108.054 | |
H12 | Si4 | H13 | 108.054 |