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 | C3H | 1A' |
hartrees | |
---|---|
Energy at 0K | -921.898371 |
Energy at 298.15K | |
HF Energy | -921.600720 |
Nuclear repulsion energy | 284.938015 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 2208 | 2108 | 0.00 | 575.33 | 0.00 | 0.00 |
2 | A' | 2190 | 2091 | 0.00 | 73.96 | 0.75 | 0.86 |
3 | A' | 1066 | 1018 | 0.00 | 38.28 | 0.74 | 0.85 |
4 | A' | 989 | 944 | 0.00 | 21.21 | 0.75 | 0.86 |
5 | A' | 662 | 632 | 0.00 | 0.67 | 0.00 | 0.00 |
6 | A' | 473 | 451 | 0.00 | 20.49 | 0.10 | 0.18 |
7 | A" | 2188 | 2089 | 466.55 | 0.00 | 0.75 | 0.86 |
8 | A" | 958 | 914 | 284.69 | 0.00 | 0.75 | 0.86 |
9 | A" | 773 | 738 | 164.99 | 0.00 | 0.75 | 0.86 |
10 | A" | 241 | 230 | 0.49 | 0.00 | 0.00 | 0.00 |
11 | A" | 39i | 37i | 0.00 | 0.00 | 0.75 | 0.00 |
12 | E' | 2200 | 2101 | 288.74 | 68.55 | 0.75 | 0.86 |
12 | E' | 2200 | 2101 | 288.74 | 68.55 | 0.75 | 0.86 |
13 | E' | 2191 | 2092 | 75.36 | 2.42 | 0.75 | 0.86 |
13 | E' | 2191 | 2092 | 75.36 | 2.42 | 0.75 | 0.86 |
14 | E' | 1031 | 985 | 6.58 | 9.63 | 0.75 | 0.86 |
14 | E' | 1031 | 985 | 6.58 | 9.63 | 0.75 | 0.86 |
15 | E' | 1002 | 957 | 422.32 | 12.73 | 0.75 | 0.86 |
15 | E' | 1002 | 957 | 422.32 | 12.73 | 0.75 | 0.86 |
16 | E' | 974 | 930 | 594.34 | 51.31 | 0.75 | 0.86 |
16 | E' | 974 | 930 | 594.34 | 51.31 | 0.75 | 0.86 |
17 | E' | 704 | 672 | 2.54 | 15.35 | 0.75 | 0.86 |
17 | E' | 704 | 672 | 2.54 | 15.35 | 0.75 | 0.86 |
18 | E' | 210 | 201 | 0.42 | 0.16 | 0.75 | 0.86 |
18 | E' | 210 | 201 | 0.42 | 0.16 | 0.75 | 0.86 |
19 | E" | 2184 | 2085 | 0.00 | 106.10 | 0.75 | 0.86 |
19 | E" | 2184 | 2085 | 0.00 | 106.10 | 0.75 | 0.86 |
20 | E" | 949 | 906 | 0.00 | 46.45 | 0.75 | 0.86 |
20 | E" | 949 | 906 | 0.00 | 46.45 | 0.75 | 0.86 |
21 | E" | 702 | 670 | 0.00 | 20.47 | 0.75 | 0.86 |
21 | E" | 702 | 670 | 0.00 | 20.47 | 0.75 | 0.86 |
22 | E" | 64 | 61 | 0.00 | 0.80 | 0.75 | 0.86 |
22 | E" | 64 | 61 | 0.00 | 0.80 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.09807 | 0.09807 | 0.05170 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.788 | 0.000 |
Si3 | -1.548 | -0.894 | 0.000 |
Si4 | 1.548 | -0.894 | 0.000 |
H5 | -1.435 | 2.231 | 0.000 |
H6 | -1.215 | -2.358 | 0.000 |
H7 | 2.649 | 0.127 | 0.000 |
H8 | 0.676 | 2.362 | 1.212 |
H9 | 0.676 | 2.362 | -1.212 |
H10 | -2.384 | -0.595 | 1.212 |
H11 | -2.384 | -0.595 | -1.212 |
H12 | 1.708 | -1.767 | 1.212 |
H13 | 1.708 | -1.767 | -1.212 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7878 | 1.7878 | 1.7878 | 2.6522 | 2.6522 | 2.6522 | 2.7396 | 2.7396 | 2.7396 | 2.7396 | 2.7396 | 2.7396 | Si2 | 1.7878 | 3.0966 | 3.0966 | 1.5014 | 4.3199 | 3.1268 | 1.5018 | 1.5018 | 3.5819 | 3.5819 | 4.1255 | 4.1255 | Si3 | 1.7878 | 3.0966 | 3.0966 | 3.1268 | 1.5014 | 4.3199 | 4.1255 | 4.1255 | 1.5018 | 1.5018 | 3.5819 | 3.5819 | Si4 | 1.7878 | 3.0966 | 3.0966 | 4.3199 | 3.1268 | 1.5014 | 3.5819 | 3.5819 | 4.1255 | 4.1255 | 1.5018 | 1.5018 | H5 | 2.6522 | 1.5014 | 3.1268 | 4.3199 | 4.5938 | 4.5938 | 2.4375 | 2.4375 | 3.2181 | 3.2181 | 5.2270 | 5.2270 | H6 | 2.6522 | 4.3199 | 1.5014 | 3.1268 | 4.5938 | 4.5938 | 5.2270 | 5.2270 | 2.4375 | 2.4375 | 3.2181 | 3.2181 | H7 | 2.6522 | 3.1268 | 4.3199 | 1.5014 | 4.5938 | 4.5938 | 3.2181 | 3.2181 | 5.2270 | 5.2270 | 2.4375 | 2.4375 | H8 | 2.7396 | 1.5018 | 4.1255 | 3.5819 | 2.4375 | 5.2270 | 3.2181 | 2.4232 | 4.2559 | 4.8974 | 4.2559 | 4.8974 | H9 | 2.7396 | 1.5018 | 4.1255 | 3.5819 | 2.4375 | 5.2270 | 3.2181 | 2.4232 | 4.8974 | 4.2559 | 4.8974 | 4.2559 | H10 | 2.7396 | 3.5819 | 1.5018 | 4.1255 | 3.2181 | 2.4375 | 5.2270 | 4.2559 | 4.8974 | 2.4232 | 4.2559 | 4.8974 | H11 | 2.7396 | 3.5819 | 1.5018 | 4.1255 | 3.2181 | 2.4375 | 5.2270 | 4.8974 | 4.2559 | 2.4232 | 4.8974 | 4.2559 | H12 | 2.7396 | 4.1255 | 3.5819 | 1.5018 | 5.2270 | 3.2181 | 2.4375 | 4.2559 | 4.8974 | 4.2559 | 4.8974 | 2.4232 | H13 | 2.7396 | 4.1255 | 3.5819 | 1.5018 | 5.2270 | 3.2181 | 2.4375 | 4.8974 | 4.2559 | 4.8974 | 4.2559 | 2.4232 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 107.160 | N1 | Si2 | H8 | 112.486 | |
N1 | Si2 | H9 | 112.486 | N1 | Si3 | H6 | 107.160 | |
N1 | Si3 | H10 | 112.486 | N1 | Si3 | H11 | 112.486 | |
N1 | Si4 | H7 | 107.160 | N1 | Si4 | H12 | 112.486 | |
N1 | Si4 | H13 | 112.486 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 108.512 | H5 | Si2 | H9 | 108.512 | |
H6 | Si3 | H10 | 108.512 | H6 | Si3 | H11 | 108.512 | |
H7 | Si4 | H12 | 108.512 | H7 | Si4 | H13 | 108.512 | |
H8 | Si2 | H9 | 107.562 | H10 | Si3 | H11 | 107.562 | |
H12 | Si4 | H13 | 107.562 |