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 | C3 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -330.639786 |
Energy at 298.15K | -330.645753 |
HF Energy | -330.321618 |
Nuclear repulsion energy | 62.986451 |
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 | 3082 | 2933 | 2.37 | |||
2 | A1 | 2286 | 2175 | 65.14 | |||
3 | A1 | 1294 | 1232 | 16.67 | |||
4 | A1 | 974 | 926 | 240.94 | |||
5 | A1 | 716 | 681 | 12.88 | |||
6 | A2 | 210 | 200 | 0.00 | |||
7 | E | 3179 | 3024 | 4.39 | |||
7 | E | 3179 | 3024 | 4.39 | |||
8 | E | 2285 | 2174 | 142.80 | |||
8 | E | 2285 | 2174 | 142.80 | |||
9 | E | 1476 | 1405 | 2.24 | |||
9 | E | 1476 | 1405 | 2.24 | |||
10 | E | 990 | 942 | 52.60 | |||
10 | E | 990 | 942 | 52.60 | |||
11 | E | 894 | 850 | 61.33 | |||
11 | E | 894 | 850 | 61.33 | |||
12 | E | 522 | 497 | 9.99 | |||
12 | E | 522 | 497 | 9.99 |
A | B | C |
---|---|---|
1.88931 | 0.36592 | 0.36592 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.240 |
Si2 | 0.000 | 0.000 | 0.633 |
H3 | 0.000 | -1.018 | -1.626 |
H4 | -0.881 | 0.509 | -1.626 |
H5 | 0.881 | 0.509 | -1.626 |
H6 | 0.000 | 1.384 | 1.150 |
H7 | -1.198 | -0.692 | 1.150 |
H8 | 1.198 | -0.692 | 1.150 |
C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.8728 | 1.0886 | 1.0886 | 1.0886 | 2.7618 | 2.7618 | 2.7618 | Si2 | 1.8728 | 2.4777 | 2.4777 | 2.4777 | 1.4774 | 1.4774 | 1.4774 | H3 | 1.0886 | 2.4777 | 1.7630 | 1.7630 | 3.6709 | 3.0414 | 3.0414 | H4 | 1.0886 | 2.4777 | 1.7630 | 1.7630 | 3.0414 | 3.0414 | 3.6709 | H5 | 1.0886 | 2.4777 | 1.7630 | 1.7630 | 3.0414 | 3.6709 | 3.0414 | H6 | 2.7618 | 1.4774 | 3.6709 | 3.0414 | 3.0414 | 2.3969 | 2.3969 | H7 | 2.7618 | 1.4774 | 3.0414 | 3.0414 | 3.6709 | 2.3969 | 2.3969 | H8 | 2.7618 | 1.4774 | 3.0414 | 3.6709 | 3.0414 | 2.3969 | 2.3969 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Si2 | H6 | 110.493 | C1 | Si2 | H7 | 110.493 | |
C1 | Si2 | H8 | 110.493 | Si2 | C1 | H3 | 110.776 | |
Si2 | C1 | H4 | 110.776 | Si2 | C1 | H5 | 110.776 | |
H3 | C1 | H4 | 108.135 | H3 | C1 | H5 | 108.135 | |
H4 | C1 | H5 | 108.135 | H6 | Si2 | H7 | 108.430 | |
H6 | Si2 | H8 | 108.430 | H7 | Si2 | H8 | 108.430 |