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 | -927.227247 |
Energy at 298.15K | |
HF Energy | -926.617684 |
Nuclear repulsion energy | 291.028514 |
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' | 2283 | 2283 | 0.00 | 840.98 | 0.00 | 0.00 |
2 | A' | 2270 | 2270 | 0.00 | 87.61 | 0.43 | 0.60 |
3 | A' | 1040 | 1040 | 0.00 | 1.91 | 0.69 | 0.82 |
4 | A' | 984 | 984 | 0.00 | 4.99 | 0.75 | 0.85 |
5 | A' | 661 | 661 | 0.00 | 0.34 | 0.19 | 0.31 |
6 | A' | 487 | 487 | 0.00 | 20.09 | 0.04 | 0.08 |
7 | A" | 2275 | 2275 | 388.00 | 0.00 | 0.75 | 0.86 |
8 | A" | 969 | 969 | 186.88 | 0.00 | 0.75 | 0.86 |
9 | A" | 744 | 744 | 110.03 | 0.00 | 0.75 | 0.86 |
10 | A" | 161 | 161 | 0.47 | 0.00 | 0.75 | 0.86 |
11 | A" | 98 | 98 | 0.17 | 0.00 | 0.75 | 0.86 |
12 | E' | 2281 | 2281 | 239.83 | 58.51 | 0.75 | 0.86 |
12 | E' | 2281 | 2281 | 239.82 | 58.52 | 0.75 | 0.86 |
13 | E' | 2269 | 2269 | 63.57 | 1.88 | 0.75 | 0.86 |
13 | E' | 2269 | 2269 | 63.56 | 1.88 | 0.75 | 0.86 |
14 | E' | 1021 | 1021 | 71.21 | 2.39 | 0.75 | 0.86 |
14 | E' | 1021 | 1021 | 71.25 | 2.39 | 0.75 | 0.86 |
15 | E' | 994 | 994 | 196.35 | 4.55 | 0.75 | 0.86 |
15 | E' | 994 | 994 | 196.46 | 4.55 | 0.75 | 0.86 |
16 | E' | 960 | 960 | 627.43 | 5.01 | 0.75 | 0.86 |
16 | E' | 960 | 960 | 627.43 | 5.01 | 0.75 | 0.86 |
17 | E' | 699 | 699 | 0.94 | 4.48 | 0.75 | 0.86 |
17 | E' | 699 | 699 | 0.94 | 4.48 | 0.75 | 0.86 |
18 | E' | 171 | 171 | 0.52 | 0.19 | 0.75 | 0.86 |
18 | E' | 171 | 171 | 0.52 | 0.19 | 0.75 | 0.86 |
19 | E" | 2272 | 2272 | 0.00 | 110.76 | 0.75 | 0.86 |
19 | E" | 2272 | 2272 | 0.00 | 110.76 | 0.75 | 0.86 |
20 | E" | 966 | 966 | 0.00 | 8.65 | 0.75 | 0.86 |
20 | E" | 966 | 966 | 0.00 | 8.65 | 0.75 | 0.86 |
21 | E" | 699 | 699 | 0.00 | 3.71 | 0.75 | 0.86 |
21 | E" | 698 | 698 | 0.00 | 3.71 | 0.75 | 0.86 |
22 | E" | 82 | 82 | 0.00 | 0.10 | 0.75 | 0.86 |
22 | E" | 82 | 82 | 0.00 | 0.10 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.10250 | 0.10250 | 0.05411 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.749 | 0.000 |
Si3 | -1.514 | -0.874 | 0.000 |
Si4 | 1.514 | -0.874 | 0.000 |
H5 | -1.416 | 2.185 | 0.000 |
H6 | -1.184 | -2.319 | 0.000 |
H7 | 2.600 | 0.134 | 0.000 |
H8 | 0.682 | 2.287 | 1.199 |
H9 | 0.682 | 2.287 | -1.199 |
H10 | -2.321 | -0.553 | 1.199 |
H11 | -2.321 | -0.553 | -1.199 |
H12 | 1.640 | -1.734 | 1.199 |
H13 | 1.640 | -1.734 | -1.199 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7485 | 1.7485 | 1.7485 | 2.6037 | 2.6037 | 2.6037 | 2.6706 | 2.6706 | 2.6706 | 2.6706 | 2.6706 | 2.6706 | Si2 | 1.7485 | 3.0285 | 3.0285 | 1.4816 | 4.2362 | 3.0610 | 1.4806 | 1.4806 | 3.4818 | 3.4818 | 4.0316 | 4.0316 | Si3 | 1.7485 | 3.0285 | 3.0285 | 3.0610 | 1.4816 | 4.2362 | 4.0316 | 4.0316 | 1.4806 | 1.4806 | 3.4818 | 3.4818 | Si4 | 1.7485 | 3.0285 | 3.0285 | 4.2362 | 3.0610 | 1.4816 | 3.4818 | 3.4818 | 4.0316 | 4.0316 | 1.4806 | 1.4806 | H5 | 2.6037 | 1.4816 | 3.0610 | 4.2362 | 4.5097 | 4.5097 | 2.4183 | 2.4183 | 3.1231 | 3.1231 | 5.1119 | 5.1119 | H6 | 2.6037 | 4.2362 | 1.4816 | 3.0610 | 4.5097 | 4.5097 | 5.1119 | 5.1119 | 2.4183 | 2.4183 | 3.1231 | 3.1231 | H7 | 2.6037 | 3.0610 | 4.2362 | 1.4816 | 4.5097 | 4.5097 | 3.1231 | 3.1231 | 5.1119 | 5.1119 | 2.4183 | 2.4183 | H8 | 2.6706 | 1.4806 | 4.0316 | 3.4818 | 2.4183 | 5.1119 | 3.1231 | 2.3978 | 4.1333 | 4.7785 | 4.1333 | 4.7785 | H9 | 2.6706 | 1.4806 | 4.0316 | 3.4818 | 2.4183 | 5.1119 | 3.1231 | 2.3978 | 4.7785 | 4.1333 | 4.7785 | 4.1333 | H10 | 2.6706 | 3.4818 | 1.4806 | 4.0316 | 3.1231 | 2.4183 | 5.1119 | 4.1333 | 4.7785 | 2.3978 | 4.1333 | 4.7785 | H11 | 2.6706 | 3.4818 | 1.4806 | 4.0316 | 3.1231 | 2.4183 | 5.1119 | 4.7785 | 4.1333 | 2.3978 | 4.7785 | 4.1333 | H12 | 2.6706 | 4.0316 | 3.4818 | 1.4806 | 5.1119 | 3.1231 | 2.4183 | 4.1333 | 4.7785 | 4.1333 | 4.7785 | 2.3978 | H13 | 2.6706 | 4.0316 | 3.4818 | 1.4806 | 5.1119 | 3.1231 | 2.4183 | 4.7785 | 4.1333 | 4.7785 | 4.1333 | 2.3978 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 107.138 | N1 | Si2 | H8 | 111.321 | |
N1 | Si2 | H9 | 111.321 | N1 | Si3 | H6 | 107.138 | |
N1 | Si3 | H10 | 111.321 | N1 | Si3 | H11 | 111.321 | |
N1 | Si4 | H7 | 107.138 | N1 | Si4 | H12 | 111.321 | |
N1 | Si4 | H13 | 111.321 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 109.451 | H5 | Si2 | H9 | 109.451 | |
H6 | Si3 | H10 | 109.451 | H6 | Si3 | H11 | 109.451 | |
H7 | Si4 | H12 | 109.451 | H7 | Si4 | H13 | 109.451 | |
H8 | Si2 | H9 | 108.139 | H10 | Si3 | H11 | 108.139 | |
H12 | Si4 | H13 | 108.139 |