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 | -367.767228 |
Energy at 298.15K | -367.775260 |
Nuclear repulsion energy | 113.090150 |
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 | 3088 | 2954 | 16.91 | |||
2 | A1 | 3014 | 2883 | 4.52 | |||
3 | A1 | 2273 | 2174 | 105.49 | |||
4 | A1 | 1549 | 1482 | 3.30 | |||
5 | A1 | 1402 | 1341 | 14.38 | |||
6 | A1 | 999 | 956 | 130.35 | |||
7 | A1 | 934 | 893 | 23.49 | |||
8 | A1 | 667 | 638 | 3.98 | |||
9 | A1 | 211 | 202 | 0.74 | |||
10 | A2 | 3083 | 2949 | 0.00 | |||
11 | A2 | 1541 | 1474 | 0.00 | |||
12 | A2 | 943 | 902 | 0.00 | |||
13 | A2 | 628 | 600 | 0.00 | |||
14 | A2 | 159 | 152 | 0.00 | |||
15 | B1 | 3084 | 2950 | 27.79 | |||
16 | B1 | 2274 | 2175 | 149.88 | |||
17 | B1 | 1552 | 1485 | 9.67 | |||
18 | B1 | 954 | 913 | 87.34 | |||
19 | B1 | 480 | 459 | 12.71 | |||
20 | B1 | 172 | 165 | 0.01 | |||
21 | B2 | 3088 | 2953 | 8.64 | |||
22 | B2 | 3015 | 2884 | 7.28 | |||
23 | B2 | 1543 | 1476 | 2.03 | |||
24 | B2 | 1398 | 1337 | 32.32 | |||
25 | B2 | 974 | 932 | 246.16 | |||
26 | B2 | 742 | 710 | 13.15 | |||
27 | B2 | 693 | 663 | 16.82 |
A | B | C |
---|---|---|
0.55124 | 0.19278 | 0.15934 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.552 |
H2 | -1.203 | 0.000 | 1.436 |
H3 | 1.203 | 0.000 | 1.436 |
C4 | 0.000 | 1.564 | -0.515 |
C5 | 0.000 | -1.564 | -0.515 |
H6 | 0.000 | 2.470 | 0.111 |
H7 | 0.000 | -2.470 | 0.111 |
H8 | 0.890 | 1.598 | -1.162 |
H9 | -0.890 | 1.598 | -1.162 |
H10 | -0.890 | -1.598 | -1.162 |
H11 | 0.890 | -1.598 | -1.162 |
Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 1.4929 | 1.4929 | 1.8934 | 1.8934 | 2.5095 | 2.5095 | 2.5071 | 2.5071 | 2.5071 | 2.5071 | H2 | 1.4929 | 2.4069 | 2.7746 | 2.7746 | 3.0507 | 3.0507 | 3.6994 | 3.0659 | 3.0659 | 3.6994 | H3 | 1.4929 | 2.4069 | 2.7746 | 2.7746 | 3.0507 | 3.0507 | 3.0659 | 3.6994 | 3.6994 | 3.0659 | C4 | 1.8934 | 2.7746 | 2.7746 | 3.1286 | 1.1008 | 4.0828 | 1.1013 | 1.1013 | 3.3489 | 3.3489 | C5 | 1.8934 | 2.7746 | 2.7746 | 3.1286 | 4.0828 | 1.1008 | 3.3489 | 3.3489 | 1.1013 | 1.1013 | H6 | 2.5095 | 3.0507 | 3.0507 | 1.1008 | 4.0828 | 4.9407 | 1.7809 | 1.7809 | 4.3551 | 4.3551 | H7 | 2.5095 | 3.0507 | 3.0507 | 4.0828 | 1.1008 | 4.9407 | 4.3551 | 4.3551 | 1.7809 | 1.7809 | H8 | 2.5071 | 3.6994 | 3.0659 | 1.1013 | 3.3489 | 1.7809 | 4.3551 | 1.7809 | 3.6595 | 3.1970 | H9 | 2.5071 | 3.0659 | 3.6994 | 1.1013 | 3.3489 | 1.7809 | 4.3551 | 1.7809 | 3.1970 | 3.6595 | H10 | 2.5071 | 3.0659 | 3.6994 | 3.3489 | 1.1013 | 4.3551 | 1.7809 | 3.6595 | 3.1970 | 1.7809 | H11 | 2.5071 | 3.6994 | 3.0659 | 3.3489 | 1.1013 | 4.3551 | 1.7809 | 3.1970 | 3.6595 | 1.7809 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | C4 | H6 | 111.106 | Si1 | C4 | H8 | 110.899 | |
Si1 | C4 | H9 | 110.899 | Si1 | C5 | H7 | 111.106 | |
Si1 | C5 | H10 | 110.899 | Si1 | C5 | H11 | 110.899 | |
H2 | Si1 | H3 | 107.433 | H2 | Si1 | C4 | 109.476 | |
H2 | Si1 | C5 | 109.476 | H3 | Si1 | C4 | 109.476 | |
H3 | Si1 | C5 | 109.476 | C4 | Si1 | C5 | 111.417 | |
H6 | C4 | H8 | 107.947 | H6 | C4 | H9 | 107.947 | |
H7 | C5 | H10 | 107.947 | H7 | C5 | H11 | 107.947 | |
H8 | C4 | H9 | 107.907 | H10 | C5 | H11 | 107.907 |