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 | -926.961870 |
Energy at 298.15K | |
HF Energy | -926.488361 |
Nuclear repulsion energy | 289.218670 |
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 | 2251 | 2159 | ||||
2 | ?a | 2247 | 2156 | ||||
3 | ?a | 2247 | 2156 | ||||
4 | ?a | 958 | 919 | ||||
5 | ?a | 953 | 914 | ||||
6 | ?a | 953 | 914 | ||||
7 | ?a | 96 | 92 | ||||
8 | ?a | 84 | 80 | ||||
9 | ?a | 82 | 79 | ||||
10 | ?b | 702 | 673 | ||||
11 | ?b | 702 | 673 | ||||
12 | ?b | 673 | 646 | ||||
13 | ?c | 986 | 946 | ||||
14 | ?c | 986 | 946 | ||||
15 | ?c | 977 | 937 | ||||
16 | ?c | 962 | 923 | ||||
17 | ?c | 962 | 923 | ||||
18 | ?d | 2263 | 2171 | ||||
19 | ?d | 2263 | 2171 | ||||
20 | ?d | 2259 | 2167 | ||||
21 | ?d | 2252 | 2160 | ||||
22 | A' | 1043 | 1001 | ||||
23 | A' | 487 | 467 | ||||
24 | A" | 748 | 718 | ||||
25 | A" | 177 | 170 | ||||
26 | E' | 2242 | 2151 | ||||
26 | E' | 2242 | 2151 | ||||
27 | E' | 1016 | 975 | ||||
27 | E' | 1016 | 975 | ||||
28 | E' | 187 | 180 | ||||
28 | E' | 187 | 180 | ||||
29 | E" | 701 | 673 | ||||
29 | E" | 701 | 673 |
A | B | C |
---|---|---|
0.10129 | 0.10129 | 0.05348 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.758 | 0.000 |
Si3 | -1.522 | -0.879 | 0.000 |
Si4 | 1.522 | -0.879 | 0.000 |
H5 | -1.425 | 2.203 | 0.000 |
H6 | -1.195 | -2.335 | 0.000 |
H7 | 2.620 | 0.133 | 0.000 |
H8 | 0.684 | 2.311 | 1.207 |
H9 | 0.684 | 2.311 | -1.207 |
H10 | -2.343 | -0.563 | 1.207 |
H11 | -2.343 | -0.563 | -1.207 |
H12 | 1.659 | -1.748 | 1.207 |
H13 | 1.659 | -1.748 | -1.207 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7577 | 1.7577 | 1.7577 | 2.6234 | 2.6234 | 2.6234 | 2.6956 | 2.6956 | 2.6956 | 2.6956 | 2.6956 | 2.6956 | Si2 | 1.7577 | 3.0444 | 3.0444 | 1.4928 | 4.2640 | 3.0831 | 1.4939 | 1.4939 | 3.5121 | 3.5121 | 4.0621 | 4.0621 | Si3 | 1.7577 | 3.0444 | 3.0444 | 3.0831 | 1.4928 | 4.2640 | 4.0621 | 4.0621 | 1.4939 | 1.4939 | 3.5121 | 3.5121 | Si4 | 1.7577 | 3.0444 | 3.0444 | 4.2640 | 3.0831 | 1.4928 | 3.5121 | 3.5121 | 4.0621 | 4.0621 | 1.4939 | 1.4939 | H5 | 2.6234 | 1.4928 | 3.0831 | 4.2640 | 4.5439 | 4.5439 | 2.4325 | 2.4325 | 3.1544 | 3.1544 | 5.1553 | 5.1553 | H6 | 2.6234 | 4.2640 | 1.4928 | 3.0831 | 4.5439 | 4.5439 | 5.1553 | 5.1553 | 2.4325 | 2.4325 | 3.1544 | 3.1544 | H7 | 2.6234 | 3.0831 | 4.2640 | 1.4928 | 4.5439 | 4.5439 | 3.1544 | 3.1544 | 5.1553 | 5.1553 | 2.4325 | 2.4325 | H8 | 2.6956 | 1.4939 | 4.0621 | 3.5121 | 2.4325 | 5.1553 | 3.1544 | 2.4145 | 4.1744 | 4.8224 | 4.1744 | 4.8224 | H9 | 2.6956 | 1.4939 | 4.0621 | 3.5121 | 2.4325 | 5.1553 | 3.1544 | 2.4145 | 4.8224 | 4.1744 | 4.8224 | 4.1744 | H10 | 2.6956 | 3.5121 | 1.4939 | 4.0621 | 3.1544 | 2.4325 | 5.1553 | 4.1744 | 4.8224 | 2.4145 | 4.1744 | 4.8224 | H11 | 2.6956 | 3.5121 | 1.4939 | 4.0621 | 3.1544 | 2.4325 | 5.1553 | 4.8224 | 4.1744 | 2.4145 | 4.8224 | 4.1744 | H12 | 2.6956 | 4.0621 | 3.5121 | 1.4939 | 5.1553 | 3.1544 | 2.4325 | 4.1744 | 4.8224 | 4.1744 | 4.8224 | 2.4145 | H13 | 2.6956 | 4.0621 | 3.5121 | 1.4939 | 5.1553 | 3.1544 | 2.4325 | 4.8224 | 4.1744 | 4.8224 | 4.1744 | 2.4145 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 107.344 | N1 | Si2 | H8 | 111.739 | |
N1 | Si2 | H9 | 111.739 | N1 | Si3 | H6 | 107.344 | |
N1 | Si3 | H10 | 111.739 | N1 | Si3 | H11 | 111.739 | |
N1 | Si4 | H7 | 107.344 | N1 | Si4 | H12 | 111.739 | |
N1 | Si4 | H13 | 111.739 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 109.071 | H5 | Si2 | H9 | 109.071 | |
H6 | Si3 | H10 | 109.071 | H6 | Si3 | H11 | 109.071 | |
H7 | Si4 | H12 | 109.071 | H7 | Si4 | H13 | 109.071 | |
H8 | Si2 | H9 | 107.829 | H10 | Si3 | H11 | 107.829 | |
H12 | Si4 | H13 | 107.829 |