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 | -922.249724 |
Energy at 298.15K | |
HF Energy | -921.910803 |
Nuclear repulsion energy | 289.872880 |
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' | 2344 | 2230 | 0.00 | 470.43 | 0.01 | 0.01 |
2 | A' | 2329 | 2216 | 0.00 | 69.21 | 0.62 | 0.76 |
3 | A' | 1098 | 1045 | 0.00 | 21.03 | 0.75 | 0.85 |
4 | A' | 1016 | 966 | 0.00 | 16.96 | 0.75 | 0.86 |
5 | A' | 691 | 657 | 0.00 | 1.01 | 0.04 | 0.07 |
6 | A' | 498 | 473 | 0.00 | 14.81 | 0.09 | 0.17 |
7 | A" | 2334 | 2220 | 419.46 | 0.00 | 0.75 | 0.86 |
8 | A" | 990 | 941 | 259.22 | 0.00 | 0.75 | 0.86 |
9 | A" | 795 | 756 | 138.85 | 0.00 | 0.75 | 0.86 |
10 | A" | 218 | 207 | 0.40 | 0.00 | 0.00 | 0.00 |
11 | A" | 73 | 70 | 0.05 | 0.00 | 0.00 | 0.00 |
12 | E' | 2340 | 2226 | 263.75 | 54.12 | 0.75 | 0.86 |
12 | E' | 2340 | 2226 | 263.75 | 54.12 | 0.75 | 0.86 |
13 | E' | 2328 | 2214 | 68.29 | 0.39 | 0.75 | 0.86 |
13 | E' | 2328 | 2214 | 68.29 | 0.39 | 0.75 | 0.86 |
14 | E' | 1053 | 1001 | 16.91 | 6.51 | 0.75 | 0.86 |
14 | E' | 1053 | 1001 | 16.91 | 6.51 | 0.75 | 0.86 |
15 | E' | 1025 | 975 | 457.39 | 2.61 | 0.75 | 0.86 |
15 | E' | 1025 | 975 | 457.39 | 2.61 | 0.75 | 0.86 |
16 | E' | 1002 | 954 | 549.41 | 34.22 | 0.75 | 0.86 |
16 | E' | 1002 | 954 | 549.41 | 34.22 | 0.75 | 0.86 |
17 | E' | 722 | 687 | 1.31 | 12.56 | 0.75 | 0.86 |
17 | E' | 722 | 687 | 1.31 | 12.56 | 0.75 | 0.86 |
18 | E' | 195 | 185 | 0.56 | 0.10 | 0.75 | 0.86 |
18 | E' | 195 | 185 | 0.56 | 0.10 | 0.75 | 0.86 |
19 | E" | 2331 | 2217 | 0.00 | 84.44 | 0.75 | 0.86 |
19 | E" | 2331 | 2217 | 0.00 | 84.44 | 0.75 | 0.86 |
20 | E" | 981 | 933 | 0.00 | 29.09 | 0.75 | 0.86 |
20 | E" | 981 | 933 | 0.00 | 29.09 | 0.75 | 0.86 |
21 | E" | 728 | 693 | 0.00 | 14.68 | 0.75 | 0.86 |
21 | E" | 728 | 693 | 0.00 | 14.68 | 0.75 | 0.86 |
22 | E" | 78 | 75 | 0.00 | 0.50 | 0.75 | 0.86 |
22 | E" | 78 | 75 | 0.00 | 0.50 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.10163 | 0.10163 | 0.05362 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.755 | 0.000 |
Si3 | -1.520 | -0.878 | 0.000 |
Si4 | 1.520 | -0.878 | 0.000 |
H5 | -1.418 | 2.194 | 0.000 |
H6 | -1.191 | -2.325 | 0.000 |
H7 | 2.609 | 0.131 | 0.000 |
H8 | 0.671 | 2.316 | 1.199 |
H9 | 0.671 | 2.316 | -1.199 |
H10 | -2.341 | -0.577 | 1.199 |
H11 | -2.341 | -0.577 | -1.199 |
H12 | 1.670 | -1.739 | 1.199 |
H13 | 1.670 | -1.739 | -1.199 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7553 | 1.7553 | 1.7553 | 2.6120 | 2.6120 | 2.6120 | 2.6925 | 2.6925 | 2.6925 | 2.6925 | 2.6925 | 2.6925 | Si2 | 1.7553 | 3.0402 | 3.0402 | 1.4839 | 4.2502 | 3.0732 | 1.4836 | 1.4836 | 3.5151 | 3.5151 | 4.0540 | 4.0540 | Si3 | 1.7553 | 3.0402 | 3.0402 | 3.0732 | 1.4839 | 4.2502 | 4.0540 | 4.0540 | 1.4836 | 1.4836 | 3.5151 | 3.5151 | Si4 | 1.7553 | 3.0402 | 3.0402 | 4.2502 | 3.0732 | 1.4839 | 3.5151 | 3.5151 | 4.0540 | 4.0540 | 1.4836 | 1.4836 | H5 | 2.6120 | 1.4839 | 3.0732 | 4.2502 | 4.5242 | 4.5242 | 2.4111 | 2.4111 | 3.1570 | 3.1570 | 5.1417 | 5.1417 | H6 | 2.6120 | 4.2502 | 1.4839 | 3.0732 | 4.5242 | 4.5242 | 5.1417 | 5.1417 | 2.4111 | 2.4111 | 3.1570 | 3.1570 | H7 | 2.6120 | 3.0732 | 4.2502 | 1.4839 | 4.5242 | 4.5242 | 3.1570 | 3.1570 | 5.1417 | 5.1417 | 2.4111 | 2.4111 | H8 | 2.6925 | 1.4836 | 4.0540 | 3.5151 | 2.4111 | 5.1417 | 3.1570 | 2.3974 | 4.1758 | 4.8151 | 4.1758 | 4.8151 | H9 | 2.6925 | 1.4836 | 4.0540 | 3.5151 | 2.4111 | 5.1417 | 3.1570 | 2.3974 | 4.8151 | 4.1758 | 4.8151 | 4.1758 | H10 | 2.6925 | 3.5151 | 1.4836 | 4.0540 | 3.1570 | 2.4111 | 5.1417 | 4.1758 | 4.8151 | 2.3974 | 4.1758 | 4.8151 | H11 | 2.6925 | 3.5151 | 1.4836 | 4.0540 | 3.1570 | 2.4111 | 5.1417 | 4.8151 | 4.1758 | 2.3974 | 4.8151 | 4.1758 | H12 | 2.6925 | 4.0540 | 3.5151 | 1.4836 | 5.1417 | 3.1570 | 2.4111 | 4.1758 | 4.8151 | 4.1758 | 4.8151 | 2.3974 | H13 | 2.6925 | 4.0540 | 3.5151 | 1.4836 | 5.1417 | 3.1570 | 2.4111 | 4.8151 | 4.1758 | 4.8151 | 4.1758 | 2.3974 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 107.192 | N1 | Si2 | H8 | 112.194 | |
N1 | Si2 | H9 | 112.194 | N1 | Si3 | H6 | 107.192 | |
N1 | Si3 | H10 | 112.194 | N1 | Si3 | H11 | 112.194 | |
N1 | Si4 | H7 | 107.192 | N1 | Si4 | H12 | 112.194 | |
N1 | Si4 | H13 | 112.194 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 108.683 | H5 | Si2 | H9 | 108.683 | |
H6 | Si3 | H10 | 108.683 | H6 | Si3 | H11 | 108.683 | |
H7 | Si4 | H12 | 108.683 | H7 | Si4 | H13 | 108.683 | |
H8 | Si2 | H9 | 107.799 | H10 | Si3 | H11 | 107.799 | |
H12 | Si4 | H13 | 107.799 |