Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3H | 1A' |
hartrees | |
---|---|
Energy at 0K | -921.927521 |
Energy at 298.15K | |
HF Energy | -921.600037 |
Nuclear repulsion energy | 284.863532 |
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' | 2150 | 2091 | 0.00 | |||
2 | A' | 2136 | 2077 | 0.00 | |||
3 | A' | 1036 | 1008 | 0.00 | |||
4 | A' | 963 | 937 | 0.00 | |||
5 | A' | 655 | 637 | 0.00 | |||
6 | A' | 477 | 464 | 0.00 | |||
7 | A" | 2134 | 2075 | 387.29 | |||
8 | A" | 933 | 907 | 252.92 | |||
9 | A" | 770 | 748 | 165.14 | |||
10 | A" | 243 | 236 | 0.61 | |||
11 | A" | 14i | 14i | 0.01 | |||
12 | E' | 2145 | 2086 | 232.52 | |||
12 | E' | 2145 | 2086 | 232.52 | |||
13 | E' | 2135 | 2076 | 72.62 | |||
13 | E' | 2135 | 2076 | 72.62 | |||
14 | E' | 1025 | 997 | 55.71 | |||
14 | E' | 1025 | 997 | 55.71 | |||
15 | E' | 983 | 956 | 456.05 | |||
15 | E' | 983 | 956 | 456.05 | |||
16 | E' | 951 | 924 | 420.46 | |||
16 | E' | 951 | 924 | 420.46 | |||
17 | E' | 697 | 677 | 3.81 | |||
17 | E' | 697 | 677 | 3.81 | |||
18 | E' | 213 | 207 | 0.37 | |||
18 | E' | 213 | 207 | 0.37 | |||
19 | E" | 2131 | 2072 | 0.00 | |||
19 | E" | 2131 | 2072 | 0.00 | |||
20 | E" | 925 | 899 | 0.00 | |||
20 | E" | 925 | 899 | 0.00 | |||
21 | E" | 692 | 673 | 0.00 | |||
21 | E" | 692 | 673 | 0.00 | |||
22 | E" | 63 | 61 | 0.00 | |||
22 | E" | 63 | 61 | 0.00 |
A | B | C |
---|---|---|
0.09814 | 0.09814 | 0.05178 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.786 | 0.000 |
Si3 | -1.547 | -0.893 | 0.000 |
Si4 | 1.547 | -0.893 | 0.000 |
H5 | -1.441 | 2.235 | 0.000 |
H6 | -1.215 | -2.365 | 0.000 |
H7 | 2.656 | 0.130 | 0.000 |
H8 | 0.680 | 2.362 | 1.219 |
H9 | 0.680 | 2.362 | -1.219 |
H10 | -2.385 | -0.592 | 1.219 |
H11 | -2.385 | -0.592 | -1.219 |
H12 | 1.705 | -1.770 | 1.219 |
H13 | 1.705 | -1.770 | -1.219 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7858 | 1.7858 | 1.7858 | 2.6593 | 2.6593 | 2.6593 | 2.7432 | 2.7432 | 2.7432 | 2.7432 | 2.7432 | 2.7432 | Si2 | 1.7858 | 3.0931 | 3.0931 | 1.5092 | 4.3254 | 3.1300 | 1.5096 | 1.5096 | 3.5817 | 3.5817 | 4.1274 | 4.1274 | Si3 | 1.7858 | 3.0931 | 3.0931 | 3.1300 | 1.5092 | 4.3254 | 4.1274 | 4.1274 | 1.5096 | 1.5096 | 3.5817 | 3.5817 | Si4 | 1.7858 | 3.0931 | 3.0931 | 4.3254 | 3.1300 | 1.5092 | 3.5817 | 3.5817 | 4.1274 | 4.1274 | 1.5096 | 1.5096 | H5 | 2.6593 | 1.5092 | 3.1300 | 4.3254 | 4.6061 | 4.6061 | 2.4492 | 2.4492 | 3.2203 | 3.2203 | 5.2366 | 5.2366 | H6 | 2.6593 | 4.3254 | 1.5092 | 3.1300 | 4.6061 | 4.6061 | 5.2366 | 5.2366 | 2.4492 | 2.4492 | 3.2203 | 3.2203 | H7 | 2.6593 | 3.1300 | 4.3254 | 1.5092 | 4.6061 | 4.6061 | 3.2203 | 3.2203 | 5.2366 | 5.2366 | 2.4492 | 2.4492 | H8 | 2.7432 | 1.5096 | 4.1274 | 3.5817 | 2.4492 | 5.2366 | 3.2203 | 2.4372 | 4.2568 | 4.9051 | 4.2568 | 4.9051 | H9 | 2.7432 | 1.5096 | 4.1274 | 3.5817 | 2.4492 | 5.2366 | 3.2203 | 2.4372 | 4.9051 | 4.2568 | 4.9051 | 4.2568 | H10 | 2.7432 | 3.5817 | 1.5096 | 4.1274 | 3.2203 | 2.4492 | 5.2366 | 4.2568 | 4.9051 | 2.4372 | 4.2568 | 4.9051 | H11 | 2.7432 | 3.5817 | 1.5096 | 4.1274 | 3.2203 | 2.4492 | 5.2366 | 4.9051 | 4.2568 | 2.4372 | 4.9051 | 4.2568 | H12 | 2.7432 | 4.1274 | 3.5817 | 1.5096 | 5.2366 | 3.2203 | 2.4492 | 4.2568 | 4.9051 | 4.2568 | 4.9051 | 2.4372 | H13 | 2.7432 | 4.1274 | 3.5817 | 1.5096 | 5.2366 | 3.2203 | 2.4492 | 4.9051 | 4.2568 | 4.9051 | 4.2568 | 2.4372 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 107.325 | N1 | Si2 | H8 | 112.424 | |
N1 | Si2 | H9 | 112.424 | N1 | Si3 | H6 | 107.325 | |
N1 | Si3 | H10 | 112.424 | N1 | Si3 | H11 | 112.424 | |
N1 | Si4 | H7 | 107.325 | N1 | Si4 | H12 | 112.424 | |
N1 | Si4 | H13 | 112.424 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 108.447 | H5 | Si2 | H9 | 108.447 | |
H6 | Si3 | H10 | 108.447 | H6 | Si3 | H11 | 108.447 | |
H7 | Si4 | H12 | 108.447 | H7 | Si4 | H13 | 108.447 | |
H8 | Si2 | H9 | 107.648 | H10 | Si3 | H11 | 107.648 | |
H12 | Si4 | H13 | 107.648 |