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 | -330.982010 |
Energy at 298.15K | -330.987949 |
HF Energy | -330.910951 |
Nuclear repulsion energy | 62.595835 |
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 | 3086 | 2929 | 4.75 | |||
2 | A1 | 2275 | 2159 | 76.49 | |||
3 | A1 | 1357 | 1288 | 15.15 | |||
4 | A1 | 966 | 917 | 242.32 | |||
5 | A1 | 701 | 666 | 7.86 | |||
6 | A2 | 197 | 187 | 0.00 | |||
7 | E | 3168 | 3007 | 9.71 | |||
7 | E | 3168 | 3007 | 9.71 | |||
8 | E | 2278 | 2163 | 186.08 | |||
8 | E | 2278 | 2163 | 186.10 | |||
9 | E | 1516 | 1439 | 3.48 | |||
9 | E | 1516 | 1439 | 3.48 | |||
10 | E | 978 | 929 | 55.35 | |||
10 | E | 978 | 929 | 55.35 | |||
11 | E | 919 | 872 | 68.33 | |||
11 | E | 919 | 872 | 68.32 | |||
12 | E | 528 | 501 | 10.35 | |||
12 | E | 528 | 501 | 10.34 |
A | B | C |
---|---|---|
1.87475 | 0.36078 | 0.36078 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.248 |
Si2 | 0.000 | 0.000 | 0.637 |
H3 | 0.000 | -1.021 | -1.640 |
H4 | -0.884 | 0.510 | -1.640 |
H5 | 0.884 | 0.510 | -1.640 |
H6 | 0.000 | 1.390 | 1.163 |
H7 | -1.204 | -0.695 | 1.163 |
H8 | 1.204 | -0.695 | 1.163 |
C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.8853 | 1.0933 | 1.0933 | 1.0933 | 2.7830 | 2.7830 | 2.7830 | Si2 | 1.8853 | 2.4954 | 2.4954 | 2.4954 | 1.4861 | 1.4861 | 1.4861 | H3 | 1.0933 | 2.4954 | 1.7680 | 1.7680 | 3.6969 | 3.0677 | 3.0677 | H4 | 1.0933 | 2.4954 | 1.7680 | 1.7680 | 3.0677 | 3.0677 | 3.6969 | H5 | 1.0933 | 2.4954 | 1.7680 | 1.7680 | 3.0677 | 3.6969 | 3.0677 | H6 | 2.7830 | 1.4861 | 3.6969 | 3.0677 | 3.0677 | 2.4076 | 2.4076 | H7 | 2.7830 | 1.4861 | 3.0677 | 3.0677 | 3.6969 | 2.4076 | 2.4076 | H8 | 2.7830 | 1.4861 | 3.0677 | 3.6969 | 3.0677 | 2.4076 | 2.4076 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Si2 | H6 | 110.716 | C1 | Si2 | H7 | 110.716 | |
C1 | Si2 | H8 | 110.716 | Si2 | C1 | H3 | 110.997 | |
Si2 | C1 | H4 | 110.997 | Si2 | C1 | H5 | 110.997 | |
H3 | C1 | H4 | 107.904 | H3 | C1 | H5 | 107.904 | |
H4 | C1 | H5 | 107.904 | H6 | Si2 | H7 | 108.199 | |
H6 | Si2 | H8 | 108.199 | H7 | Si2 | H8 | 108.199 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.716 | |||
2 | Si | 0.498 | |||
3 | H | 0.177 | |||
4 | H | 0.177 | |||
5 | H | 0.177 | |||
6 | H | -0.105 | |||
7 | H | -0.105 | |||
8 | H | -0.105 |
x | y | z | |
---|---|---|---|
x | 4.609 | 0.000 | 0.000 |
y | 0.000 | 4.609 | 0.000 |
z | 0.000 | 0.000 | 5.232 |
<r2> | 50.451 |
---|---|
(<r2>)1/2 | 7.103 |