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 | -871.746321 |
Energy at 298.15K | -871.754122 |
HF Energy | -871.400703 |
Nuclear repulsion energy | 192.852312 |
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 | 2318 | 2157 | 173.03 | |||
2 | A1 | 2307 | 2147 | 28.35 | |||
3 | A1 | 2284 | 2125 | 99.35 | |||
4 | A1 | 994 | 925 | 85.87 | |||
5 | A1 | 969 | 902 | 17.80 | |||
6 | A1 | 936 | 871 | 220.86 | |||
7 | A1 | 591 | 550 | 10.23 | |||
8 | A1 | 404 | 375 | 0.97 | |||
9 | A1 | 102 | 95 | 2.10 | |||
10 | A2 | 2314 | 2153 | 0.00 | |||
11 | A2 | 983 | 915 | 0.00 | |||
12 | A2 | 733 | 682 | 0.00 | |||
13 | A2 | 430 | 400 | 0.00 | |||
14 | A2 | 82 | 76 | 0.00 | |||
15 | B1 | 2319 | 2157 | 308.27 | |||
16 | B1 | 2294 | 2135 | 43.54 | |||
17 | B1 | 987 | 919 | 99.58 | |||
18 | B1 | 624 | 580 | 12.07 | |||
19 | B1 | 323 | 301 | 31.45 | |||
20 | B1 | 101 | 94 | 0.08 | |||
21 | B2 | 2317 | 2156 | 103.16 | |||
22 | B2 | 2302 | 2142 | 117.91 | |||
23 | B2 | 984 | 916 | 39.48 | |||
24 | B2 | 927 | 863 | 375.60 | |||
25 | B2 | 760 | 708 | 352.35 | |||
26 | B2 | 487 | 453 | 5.66 | |||
27 | B2 | 455 | 423 | 29.11 |
A | B | C |
---|---|---|
0.31473 | 0.06577 | 0.05763 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.886 |
Si2 | 0.000 | 1.946 | -0.417 |
Si3 | 0.000 | -1.946 | -0.417 |
H4 | 1.196 | 0.000 | 1.757 |
H5 | -1.196 | 0.000 | 1.757 |
H6 | 0.000 | 3.150 | 0.437 |
H7 | 0.000 | -3.150 | 0.437 |
H8 | 1.199 | 1.975 | -1.279 |
H9 | -1.199 | 1.975 | -1.279 |
H10 | -1.199 | -1.975 | -1.279 |
H11 | 1.199 | -1.975 | -1.279 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3420 | 2.3420 | 1.4799 | 1.4799 | 3.1821 | 3.1821 | 3.1662 | 3.1662 | 3.1662 | 3.1662 | Si2 | 2.3420 | 3.8923 | 3.1537 | 3.1537 | 1.4762 | 5.1674 | 1.4768 | 1.4768 | 4.1901 | 4.1901 | Si3 | 2.3420 | 3.8923 | 3.1537 | 3.1537 | 5.1674 | 1.4762 | 4.1901 | 4.1901 | 1.4768 | 1.4768 | H4 | 1.4799 | 3.1537 | 3.1537 | 2.3924 | 3.6191 | 3.6191 | 3.6221 | 4.3423 | 4.3423 | 3.6221 | H5 | 1.4799 | 3.1537 | 3.1537 | 2.3924 | 3.6191 | 3.6191 | 4.3423 | 3.6221 | 3.6221 | 4.3423 | H6 | 3.1821 | 1.4762 | 5.1674 | 3.6191 | 3.6191 | 6.3005 | 2.4004 | 2.4004 | 5.5364 | 5.5364 | H7 | 3.1821 | 5.1674 | 1.4762 | 3.6191 | 3.6191 | 6.3005 | 5.5364 | 5.5364 | 2.4004 | 2.4004 | H8 | 3.1662 | 1.4768 | 4.1901 | 3.6221 | 4.3423 | 2.4004 | 5.5364 | 2.3977 | 4.6211 | 3.9504 | H9 | 3.1662 | 1.4768 | 4.1901 | 4.3423 | 3.6221 | 2.4004 | 5.5364 | 2.3977 | 3.9504 | 4.6211 | H10 | 3.1662 | 4.1901 | 1.4768 | 4.3423 | 3.6221 | 5.5364 | 2.4004 | 4.6211 | 3.9504 | 2.3977 | H11 | 3.1662 | 4.1901 | 1.4768 | 3.6221 | 4.3423 | 5.5364 | 2.4004 | 3.9504 | 4.6211 | 2.3977 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 110.856 | S1 | S2 | H8 | 109.940 | |
S1 | S2 | H9 | 109.940 | S1 | S3 | H7 | 110.856 | |
S1 | S3 | H10 | 109.940 | S1 | S3 | H11 | 109.940 | |
S2 | S1 | S3 | 112.396 | S2 | S1 | H4 | 109.120 | |
S2 | S1 | H5 | 109.120 | S3 | S1 | H4 | 109.120 | |
S3 | S1 | H5 | 109.120 | H4 | S1 | H5 | 107.860 | |
H6 | S2 | H8 | 108.758 | H6 | S2 | H9 | 108.758 | |
H7 | S3 | H10 | 108.758 | H7 | S3 | H11 | 108.758 | |
H8 | S2 | H9 | 108.540 | H10 | S3 | H11 | 108.540 |