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 |
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hartrees | |
---|---|
Energy at 0K | |
Energy at 298.15K | -0.049019 |
HF Energy | -0.049019 |
Nuclear repulsion energy | 77.959650 |
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' | 2234 | 2130 | 0.00 | 942.37 | 0.00 | 0.00 |
2 | A' | 2226 | 2122 | 0.00 | 254.10 | 0.69 | 0.81 |
3 | A' | 864 | 824 | 0.00 | 179.57 | 0.44 | 0.61 |
4 | A' | 830 | 791 | 0.00 | 44.11 | 0.52 | 0.68 |
5 | A' | 568 | 541 | 0.00 | 0.32 | 0.73 | 0.85 |
6 | A' | 508 | 484 | 0.00 | 4.32 | 0.19 | 0.32 |
7 | A" | 2225 | 2122 | 12.86 | 0.00 | 0.00 | 0.00 |
8 | A" | 837 | 798 | 31.99 | 0.00 | 0.00 | 0.00 |
9 | A" | 728 | 695 | 275.98 | 0.00 | 0.00 | 0.00 |
10 | A" | 270 | 257 | 0.66 | 0.00 | 0.00 | 0.00 |
11 | A" | 55 | 52 | 3.46 | 0.00 | 0.00 | 0.00 |
12 | E' | 2236 | 2132 | 1.21 | 5.92 | 0.75 | 0.86 |
12 | E' | 2236 | 2132 | 1.21 | 5.92 | 0.75 | 0.86 |
13 | E' | 2227 | 2123 | 2.28 | 264.80 | 0.75 | 0.86 |
13 | E' | 2227 | 2123 | 2.28 | 264.80 | 0.75 | 0.86 |
14 | E' | 1061 | 1012 | 151.04 | 0.50 | 0.75 | 0.86 |
14 | E' | 1061 | 1012 | 151.04 | 0.50 | 0.75 | 0.86 |
15 | E' | 854 | 814 | 253.70 | 79.38 | 0.75 | 0.86 |
15 | E' | 854 | 814 | 253.70 | 79.38 | 0.75 | 0.86 |
16 | E' | 827 | 788 | 91.87 | 151.13 | 0.75 | 0.86 |
16 | E' | 827 | 788 | 91.87 | 151.13 | 0.75 | 0.86 |
17 | E' | 607 | 579 | 26.81 | 1.56 | 0.75 | 0.86 |
17 | E' | 607 | 579 | 26.81 | 1.56 | 0.75 | 0.86 |
18 | E' | 119 | 113 | 0.54 | 0.10 | 0.75 | 0.86 |
18 | E' | 119 | 113 | 0.54 | 0.10 | 0.75 | 0.86 |
19 | E" | 2225 | 2121 | 0.00 | 407.66 | 0.75 | 0.86 |
19 | E" | 2225 | 2121 | 0.00 | 407.66 | 0.75 | 0.86 |
20 | E" | 835 | 796 | 0.00 | 177.71 | 0.75 | 0.86 |
20 | E" | 835 | 796 | 0.00 | 177.71 | 0.75 | 0.86 |
21 | E" | 612 | 584 | 0.00 | 0.09 | 0.75 | 0.86 |
21 | E" | 612 | 584 | 0.00 | 0.09 | 0.75 | 0.86 |
22 | E" | 45 | 43 | 0.00 | 0.25 | 0.75 | 0.86 |
22 | E" | 45 | 43 | 0.00 | 0.25 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.10536 | 0.10536 | 0.05558 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.718 | 0.000 |
Si3 | -1.488 | -0.859 | 0.000 |
Si4 | 1.488 | -0.859 | 0.000 |
H5 | -1.365 | 2.264 | 0.000 |
H6 | -1.278 | -2.314 | 0.000 |
H7 | 2.643 | 0.050 | 0.000 |
H8 | 0.674 | 2.288 | 1.176 |
H9 | 0.674 | 2.288 | -1.176 |
H10 | -2.318 | -0.561 | 1.176 |
H11 | -2.318 | -0.561 | -1.176 |
H12 | 1.645 | -1.727 | 1.176 |
H13 | 1.645 | -1.727 | -1.176 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7181 | 1.7181 | 1.7181 | 2.6438 | 2.6438 | 2.6438 | 2.6592 | 2.6592 | 2.6592 | 2.6592 | 2.6592 | 2.6592 | Si2 | 1.7181 | 2.9759 | 2.9759 | 1.4700 | 4.2300 | 3.1257 | 1.4701 | 1.4701 | 3.4568 | 3.4568 | 3.9949 | 3.9949 | Si3 | 1.7181 | 2.9759 | 2.9759 | 3.1257 | 1.4700 | 4.2300 | 3.9949 | 3.9949 | 1.4701 | 1.4701 | 3.4568 | 3.4568 | Si4 | 1.7181 | 2.9759 | 2.9759 | 4.2300 | 3.1257 | 1.4700 | 3.4568 | 3.4568 | 3.9949 | 3.9949 | 1.4701 | 1.4701 | H5 | 2.6438 | 1.4700 | 3.1257 | 4.2300 | 4.5791 | 4.5791 | 2.3534 | 2.3534 | 3.2049 | 3.2049 | 5.1354 | 5.1354 | H6 | 2.6438 | 4.2300 | 1.4700 | 3.1257 | 4.5791 | 4.5791 | 5.1354 | 5.1354 | 2.3534 | 2.3534 | 3.2049 | 3.2049 | H7 | 2.6438 | 3.1257 | 4.2300 | 1.4700 | 4.5791 | 4.5791 | 3.2049 | 3.2049 | 5.1354 | 5.1354 | 2.3534 | 2.3534 | H8 | 2.6592 | 1.4701 | 3.9949 | 3.4568 | 2.3534 | 5.1354 | 3.2049 | 2.3517 | 4.1311 | 4.7536 | 4.1311 | 4.7536 | H9 | 2.6592 | 1.4701 | 3.9949 | 3.4568 | 2.3534 | 5.1354 | 3.2049 | 2.3517 | 4.7536 | 4.1311 | 4.7536 | 4.1311 | H10 | 2.6592 | 3.4568 | 1.4701 | 3.9949 | 3.2049 | 2.3534 | 5.1354 | 4.1311 | 4.7536 | 2.3517 | 4.1311 | 4.7536 | H11 | 2.6592 | 3.4568 | 1.4701 | 3.9949 | 3.2049 | 2.3534 | 5.1354 | 4.7536 | 4.1311 | 2.3517 | 4.7536 | 4.1311 | H12 | 2.6592 | 3.9949 | 3.4568 | 1.4701 | 5.1354 | 3.2049 | 2.3534 | 4.1311 | 4.7536 | 4.1311 | 4.7536 | 2.3517 | H13 | 2.6592 | 3.9949 | 3.4568 | 1.4701 | 5.1354 | 3.2049 | 2.3534 | 4.7536 | 4.1311 | 4.7536 | 4.1311 | 2.3517 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 111.808 | N1 | Si2 | H8 | 112.807 | |
N1 | Si2 | H9 | 112.807 | N1 | Si3 | H6 | 111.808 | |
N1 | Si3 | H10 | 112.807 | N1 | Si3 | H11 | 112.807 | |
N1 | Si4 | H7 | 111.808 | N1 | Si4 | H12 | 112.807 | |
N1 | Si4 | H13 | 112.807 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 106.346 | H5 | Si2 | H9 | 106.346 | |
H6 | Si3 | H10 | 106.346 | H6 | Si3 | H11 | 106.346 | |
H7 | Si4 | H12 | 106.346 | H7 | Si4 | H13 | 106.346 | |
H8 | Si2 | H9 | 106.232 | H10 | Si3 | H11 | 106.232 | |
H12 | Si4 | H13 | 106.232 |