Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -367.737251 |
Energy at 298.15K | -367.745333 |
Nuclear repulsion energy | 113.408025 |
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 | 3140 | 2934 | 16.75 | |||
2 | A1 | 3070 | 2869 | 4.21 | |||
3 | A1 | 2310 | 2159 | 119.73 | |||
4 | A1 | 1573 | 1470 | 3.80 | |||
5 | A1 | 1425 | 1332 | 17.16 | |||
6 | A1 | 1018 | 951 | 141.33 | |||
7 | A1 | 944 | 882 | 26.21 | |||
8 | A1 | 676 | 632 | 4.43 | |||
9 | A1 | 215 | 201 | 0.85 | |||
10 | A2 | 3135 | 2930 | 0.00 | |||
11 | A2 | 1565 | 1462 | 0.00 | |||
12 | A2 | 955 | 893 | 0.00 | |||
13 | A2 | 636 | 594 | 0.00 | |||
14 | A2 | 159 | 149 | 0.00 | |||
15 | B1 | 3137 | 2931 | 27.46 | |||
16 | B1 | 2307 | 2155 | 171.56 | |||
17 | B1 | 1576 | 1473 | 10.76 | |||
18 | B1 | 966 | 903 | 93.81 | |||
19 | B1 | 488 | 456 | 14.21 | |||
20 | B1 | 173 | 162 | 0.01 | |||
21 | B2 | 3140 | 2934 | 8.46 | |||
22 | B2 | 3068 | 2867 | 6.78 | |||
23 | B2 | 1567 | 1464 | 2.25 | |||
24 | B2 | 1421 | 1328 | 39.01 | |||
25 | B2 | 991 | 926 | 267.30 | |||
26 | B2 | 752 | 703 | 14.04 | |||
27 | B2 | 703 | 657 | 17.58 |
A | B | C |
---|---|---|
0.55478 | 0.19366 | 0.16010 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.551 |
H2 | -1.199 | 0.000 | 1.431 |
H3 | 1.199 | 0.000 | 1.431 |
C4 | 0.000 | 1.561 | -0.513 |
C5 | 0.000 | -1.561 | -0.513 |
H6 | 0.000 | 2.463 | 0.110 |
H7 | 0.000 | -2.463 | 0.110 |
H8 | 0.887 | 1.596 | -1.158 |
H9 | -0.887 | 1.596 | -1.158 |
H10 | -0.887 | -1.596 | -1.158 |
H11 | 0.887 | -1.596 | -1.158 |
Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 1.4879 | 1.4879 | 1.8890 | 1.8890 | 2.5022 | 2.5022 | 2.5002 | 2.5002 | 2.5002 | 2.5002 | H2 | 1.4879 | 2.3987 | 2.7669 | 2.7669 | 3.0416 | 3.0416 | 3.6879 | 3.0572 | 3.0572 | 3.6879 | H3 | 1.4879 | 2.3987 | 2.7669 | 2.7669 | 3.0416 | 3.0416 | 3.0572 | 3.6879 | 3.6879 | 3.0572 | C4 | 1.8890 | 2.7669 | 2.7669 | 3.1221 | 1.0963 | 4.0721 | 1.0968 | 1.0968 | 3.3418 | 3.3418 | C5 | 1.8890 | 2.7669 | 2.7669 | 3.1221 | 4.0721 | 1.0963 | 3.3418 | 3.3418 | 1.0968 | 1.0968 | H6 | 2.5022 | 3.0416 | 3.0416 | 1.0963 | 4.0721 | 4.9262 | 1.7734 | 1.7734 | 4.3438 | 4.3438 | H7 | 2.5022 | 3.0416 | 3.0416 | 4.0721 | 1.0963 | 4.9262 | 4.3438 | 4.3438 | 1.7734 | 1.7734 | H8 | 2.5002 | 3.6879 | 3.0572 | 1.0968 | 3.3418 | 1.7734 | 4.3438 | 1.7735 | 3.6514 | 3.1918 | H9 | 2.5002 | 3.0572 | 3.6879 | 1.0968 | 3.3418 | 1.7734 | 4.3438 | 1.7735 | 3.1918 | 3.6514 | H10 | 2.5002 | 3.0572 | 3.6879 | 3.3418 | 1.0968 | 4.3438 | 1.7734 | 3.6514 | 3.1918 | 1.7735 | H11 | 2.5002 | 3.6879 | 3.0572 | 3.3418 | 1.0968 | 4.3438 | 1.7734 | 3.1918 | 3.6514 | 1.7735 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C4 | H6 | 111.098 | Si1 | C4 | H8 | 110.926 | |
Si1 | C4 | H9 | 110.926 | Si1 | C5 | H7 | 111.098 | |
Si1 | C5 | H10 | 110.926 | Si1 | C5 | H11 | 110.926 | |
H2 | Si1 | H3 | 107.425 | H2 | Si1 | C4 | 109.467 | |
H2 | Si1 | C5 | 109.467 | H3 | Si1 | C4 | 109.467 | |
H3 | Si1 | C5 | 109.467 | C4 | Si1 | C5 | 111.458 | |
H6 | C4 | H8 | 107.928 | H6 | C4 | H9 | 107.928 | |
H7 | C5 | H10 | 107.928 | H7 | C5 | H11 | 107.928 | |
H8 | C4 | H9 | 107.896 | H10 | C5 | H11 | 107.896 |