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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -409.950534 |
Energy at 298.15K | -409.960133 |
HF Energy | -409.950534 |
Nuclear repulsion energy | 174.489617 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3091 | 2990 | 34.32 | |||
2 | A1 | 3026 | 2928 | 3.98 | |||
3 | A1 | 2172 | 2102 | 166.07 | |||
4 | A1 | 1475 | 1427 | 8.81 | |||
5 | A1 | 1298 | 1256 | 4.77 | |||
6 | A1 | 877 | 848 | 56.13 | |||
7 | A1 | 610 | 590 | 2.18 | |||
8 | A1 | 240 | 232 | 2.00 | |||
9 | A2 | 3095 | 2995 | 0.00 | |||
10 | A2 | 1455 | 1408 | 0.00 | |||
11 | A2 | 692 | 669 | 0.00 | |||
12 | A2 | 139 | 134 | 0.00 | |||
13 | E | 3096 | 2995 | 20.59 | |||
13 | E | 3096 | 2995 | 20.61 | |||
14 | E | 3089 | 2988 | 1.61 | |||
14 | E | 3089 | 2988 | 1.61 | |||
15 | E | 3025 | 2927 | 9.41 | |||
15 | E | 3025 | 2927 | 9.41 | |||
16 | E | 1468 | 1420 | 2.63 | |||
16 | E | 1468 | 1420 | 2.63 | |||
17 | E | 1459 | 1411 | 0.09 | |||
17 | E | 1459 | 1411 | 0.09 | |||
18 | E | 1289 | 1247 | 29.07 | |||
18 | E | 1289 | 1247 | 29.07 | |||
19 | E | 918 | 888 | 159.05 | |||
19 | E | 918 | 888 | 159.05 | |||
20 | E | 856 | 828 | 15.37 | |||
20 | E | 856 | 828 | 15.38 | |||
21 | E | 703 | 680 | 16.20 | |||
21 | E | 703 | 680 | 16.19 | |||
22 | E | 625 | 604 | 10.91 | |||
22 | E | 625 | 604 | 10.93 | |||
23 | E | 204 | 197 | 0.98 | |||
23 | E | 204 | 197 | 0.98 | |||
24 | E | 153 | 148 | 0.00 | |||
24 | E | 153 | 148 | 0.00 |
A | B | C |
---|---|---|
0.17568 | 0.17568 | 0.10345 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.327 |
H2 | 0.000 | 0.000 | 1.839 |
C3 | 0.000 | 1.547 | -0.200 |
C4 | 1.340 | -0.773 | -0.200 |
C5 | -1.340 | -0.773 | -0.200 |
H6 | 0.000 | 1.561 | -1.241 |
H7 | 1.352 | -0.781 | -1.241 |
H8 | -1.352 | -0.781 | -1.241 |
H9 | -0.853 | 2.046 | 0.150 |
H10 | 0.853 | 2.046 | 0.150 |
H11 | 2.198 | -0.284 | 0.150 |
H12 | 1.345 | -1.762 | 0.150 |
H13 | -1.345 | -1.762 | 0.150 |
H14 | -2.198 | -0.284 | 0.150 |
Si1 | H2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 1.5121 | 1.6338 | 1.6338 | 1.6338 | 2.2126 | 2.2126 | 2.2126 | 2.2236 | 2.2236 | 2.2236 | 2.2236 | 2.2236 | 2.2236 | H2 | 1.5121 | 2.5588 | 2.5588 | 2.5588 | 3.4530 | 3.4530 | 3.4530 | 2.7865 | 2.7865 | 2.7865 | 2.7865 | 2.7865 | 2.7865 | C3 | 1.6338 | 2.5588 | 2.6790 | 2.6790 | 1.0416 | 2.8861 | 2.8861 | 1.0484 | 1.0484 | 2.8822 | 3.5885 | 3.5885 | 2.8822 | C4 | 1.6338 | 2.5588 | 2.6790 | 2.6790 | 2.8861 | 1.0416 | 2.8861 | 3.5885 | 2.8822 | 1.0484 | 1.0484 | 2.8822 | 3.5885 | C5 | 1.6338 | 2.5588 | 2.6790 | 2.6790 | 2.8861 | 2.8861 | 1.0416 | 2.8822 | 3.5885 | 3.5885 | 2.8822 | 1.0484 | 1.0484 | H6 | 2.2126 | 3.4530 | 1.0416 | 2.8861 | 2.8861 | 2.7042 | 2.7042 | 1.7024 | 1.7024 | 3.1896 | 3.8454 | 3.8454 | 3.1896 | H7 | 2.2126 | 3.4530 | 2.8861 | 1.0416 | 2.8861 | 2.7042 | 2.7042 | 3.8454 | 3.1896 | 1.7024 | 1.7024 | 3.1896 | 3.8454 | H8 | 2.2126 | 3.4530 | 2.8861 | 2.8861 | 1.0416 | 2.7042 | 2.7042 | 3.1896 | 3.8454 | 3.8454 | 3.1896 | 1.7024 | 1.7024 | H9 | 2.2236 | 2.7865 | 1.0484 | 3.5885 | 2.8822 | 1.7024 | 3.8454 | 3.1896 | 1.7060 | 3.8392 | 4.3965 | 3.8392 | 2.6905 | H10 | 2.2236 | 2.7865 | 1.0484 | 2.8822 | 3.5885 | 1.7024 | 3.1896 | 3.8454 | 1.7060 | 2.6905 | 3.8392 | 4.3965 | 3.8392 | H11 | 2.2236 | 2.7865 | 2.8822 | 1.0484 | 3.5885 | 3.1896 | 1.7024 | 3.8454 | 3.8392 | 2.6905 | 1.7060 | 3.8392 | 4.3965 | H12 | 2.2236 | 2.7865 | 3.5885 | 1.0484 | 2.8822 | 3.8454 | 1.7024 | 3.1896 | 4.3965 | 3.8392 | 1.7060 | 2.6905 | 3.8392 | H13 | 2.2236 | 2.7865 | 3.5885 | 2.8822 | 1.0484 | 3.8454 | 3.1896 | 1.7024 | 3.8392 | 4.3965 | 3.8392 | 2.6905 | 1.7060 | H14 | 2.2236 | 2.7865 | 2.8822 | 3.5885 | 1.0484 | 3.1896 | 3.8454 | 1.7024 | 2.6905 | 3.8392 | 4.3965 | 3.8392 | 1.7060 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C3 | H6 | 109.591 | Si1 | C3 | H9 | 110.073 | |
Si1 | C3 | H10 | 110.073 | Si1 | C4 | H7 | 109.591 | |
Si1 | C4 | H11 | 110.073 | Si1 | C4 | H12 | 110.073 | |
Si1 | C5 | H8 | 109.591 | Si1 | C5 | H13 | 110.073 | |
Si1 | C5 | H14 | 110.073 | H2 | Si1 | C3 | 108.791 | |
H2 | Si1 | C4 | 108.791 | H2 | Si1 | C5 | 108.791 | |
C3 | Si1 | C4 | 110.143 | C3 | Si1 | C5 | 110.143 | |
C4 | Si1 | C5 | 110.143 | H6 | C3 | H9 | 109.085 | |
H6 | C3 | H10 | 109.085 | H7 | C4 | H11 | 109.085 | |
H7 | C4 | H12 | 109.085 | H8 | C5 | H13 | 109.085 | |
H8 | C5 | H14 | 109.085 | H9 | C3 | H10 | 108.910 | |
H11 | C4 | H12 | 108.910 | H13 | C5 | H14 | 108.910 |