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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -369.788531 |
Energy at 298.15K | -369.796472 |
Nuclear repulsion energy | 113.983471 |
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 | 3174 | 3016 | 10.54 | |||
2 | A1 | 3077 | 2924 | 3.43 | |||
3 | A1 | 2289 | 2175 | 124.87 | |||
4 | A1 | 1481 | 1407 | 3.07 | |||
5 | A1 | 1320 | 1255 | 14.58 | |||
6 | A1 | 1008 | 958 | 128.52 | |||
7 | A1 | 875 | 831 | 32.50 | |||
8 | A1 | 673 | 639 | 4.80 | |||
9 | A1 | 208 | 197 | 1.34 | |||
10 | A2 | 3171 | 3013 | 0.00 | |||
11 | A2 | 1473 | 1400 | 0.00 | |||
12 | A2 | 911 | 866 | 0.00 | |||
13 | A2 | 588 | 559 | 0.00 | |||
14 | A2 | 154 | 146 | 0.00 | |||
15 | B1 | 3172 | 3014 | 18.82 | |||
16 | B1 | 2285 | 2172 | 174.46 | |||
17 | B1 | 1485 | 1411 | 9.81 | |||
18 | B1 | 905 | 860 | 81.59 | |||
19 | B1 | 468 | 444 | 15.59 | |||
20 | B1 | 172 | 163 | 0.01 | |||
21 | B2 | 3174 | 3016 | 6.20 | |||
22 | B2 | 3078 | 2924 | 5.79 | |||
23 | B2 | 1474 | 1401 | 1.63 | |||
24 | B2 | 1313 | 1247 | 36.05 | |||
25 | B2 | 956 | 908 | 277.20 | |||
26 | B2 | 745 | 708 | 13.93 | |||
27 | B2 | 649 | 617 | 15.55 |
A | B | C |
---|---|---|
0.55712 | 0.19648 | 0.16213 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.551 |
H2 | -1.197 | 0.000 | 1.423 |
H3 | 1.197 | 0.000 | 1.423 |
C4 | 0.000 | 1.549 | -0.512 |
C5 | 0.000 | -1.549 | -0.512 |
H6 | 0.000 | 2.452 | 0.104 |
H7 | 0.000 | -2.452 | 0.104 |
H8 | 0.884 | 1.582 | -1.155 |
H9 | -0.884 | 1.582 | -1.155 |
H10 | -0.884 | -1.582 | -1.155 |
H11 | 0.884 | -1.582 | -1.155 |
Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 1.4814 | 1.4814 | 1.8781 | 1.8781 | 2.4923 | 2.4923 | 2.4885 | 2.4885 | 2.4885 | 2.4885 | H2 | 1.4814 | 2.3942 | 2.7526 | 2.7526 | 3.0307 | 3.0307 | 3.6718 | 3.0409 | 3.0409 | 3.6718 | H3 | 1.4814 | 2.3942 | 2.7526 | 2.7526 | 3.0307 | 3.0307 | 3.0409 | 3.6718 | 3.6718 | 3.0409 | C4 | 1.8781 | 2.7526 | 2.7526 | 3.0972 | 1.0936 | 4.0478 | 1.0940 | 1.0940 | 3.3156 | 3.3156 | C5 | 1.8781 | 2.7526 | 2.7526 | 3.0972 | 4.0478 | 1.0936 | 3.3156 | 3.3156 | 1.0940 | 1.0940 | H6 | 2.4923 | 3.0307 | 3.0307 | 1.0936 | 4.0478 | 4.9040 | 1.7680 | 1.7680 | 4.3172 | 4.3172 | H7 | 2.4923 | 3.0307 | 3.0307 | 4.0478 | 1.0936 | 4.9040 | 4.3172 | 4.3172 | 1.7680 | 1.7680 | H8 | 2.4885 | 3.6718 | 3.0409 | 1.0940 | 3.3156 | 1.7680 | 4.3172 | 1.7687 | 3.6240 | 3.1631 | H9 | 2.4885 | 3.0409 | 3.6718 | 1.0940 | 3.3156 | 1.7680 | 4.3172 | 1.7687 | 3.1631 | 3.6240 | H10 | 2.4885 | 3.0409 | 3.6718 | 3.3156 | 1.0940 | 4.3172 | 1.7680 | 3.6240 | 3.1631 | 1.7687 | H11 | 2.4885 | 3.6718 | 3.0409 | 3.3156 | 1.0940 | 4.3172 | 1.7680 | 3.1631 | 3.6240 | 1.7687 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C4 | H6 | 111.242 | Si1 | C4 | H8 | 110.944 | |
Si1 | C4 | H9 | 110.944 | Si1 | C5 | H7 | 111.242 | |
Si1 | C5 | H10 | 110.944 | Si1 | C5 | H11 | 110.944 | |
H2 | Si1 | H3 | 107.815 | H2 | Si1 | C4 | 109.469 | |
H2 | Si1 | C5 | 109.469 | H3 | Si1 | C4 | 109.469 | |
H3 | Si1 | C5 | 109.469 | C4 | Si1 | C5 | 111.087 | |
H6 | C4 | H8 | 107.843 | H6 | C4 | H9 | 107.843 | |
H7 | C5 | H10 | 107.843 | H7 | C5 | H11 | 107.843 | |
H8 | C4 | H9 | 107.879 | H10 | C5 | H11 | 107.879 |