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 | -927.258998 |
Energy at 298.15K | |
HF Energy | -926.611811 |
Nuclear repulsion energy | 292.230201 |
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' | 2252 | 2147 | 0.00 | |||
2 | A' | 2236 | 2132 | 0.00 | |||
3 | A' | 1039 | 991 | 0.00 | |||
4 | A' | 981 | 935 | 0.00 | |||
5 | A' | 667 | 636 | 0.00 | |||
6 | A' | 495 | 472 | 0.00 | |||
7 | A" | 2240 | 2137 | 382.36 | |||
8 | A" | 966 | 921 | 183.22 | |||
9 | A" | 757 | 722 | 113.40 | |||
10 | A" | 170 | 162 | 0.37 | |||
11 | A" | 115 | 110 | 0.16 | |||
12 | E' | 2246 | 2142 | 255.58 | |||
12 | E' | 2246 | 2142 | 255.58 | |||
13 | E' | 2237 | 2134 | 39.60 | |||
13 | E' | 2237 | 2134 | 39.60 | |||
14 | E' | 1029 | 981 | 101.32 | |||
14 | E' | 1029 | 981 | 101.32 | |||
15 | E' | 990 | 944 | 204.95 | |||
15 | E' | 990 | 944 | 204.95 | |||
16 | E' | 962 | 917 | 581.80 | |||
16 | E' | 962 | 917 | 581.80 | |||
17 | E' | 705 | 672 | 0.93 | |||
17 | E' | 705 | 672 | 0.93 | |||
18 | E' | 179 | 171 | 0.56 | |||
18 | E' | 179 | 171 | 0.56 | |||
19 | E" | 2237 | 2134 | 0.00 | |||
19 | E" | 2237 | 2134 | 0.00 | |||
20 | E" | 962 | 917 | 0.00 | |||
20 | E" | 962 | 917 | 0.00 | |||
21 | E" | 702 | 670 | 0.00 | |||
21 | E" | 702 | 670 | 0.00 | |||
22 | E" | 92 | 88 | 0.00 | |||
22 | E" | 92 | 88 | 0.00 |
A | B | C |
---|---|---|
0.10348 | 0.10348 | 0.05466 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
Si2 | 0.000 | 1.739 | 0.000 |
Si3 | -1.506 | -0.869 | 0.000 |
Si4 | 1.506 | -0.869 | 0.000 |
H5 | -1.415 | 2.181 | 0.000 |
H6 | -1.181 | -2.316 | 0.000 |
H7 | 2.596 | 0.135 | 0.000 |
H8 | 0.681 | 2.281 | 1.199 |
H9 | 0.681 | 2.281 | -1.199 |
H10 | -2.316 | -0.551 | 1.199 |
H11 | -2.316 | -0.551 | -1.199 |
H12 | 1.635 | -1.730 | 1.199 |
H13 | 1.635 | -1.730 | -1.199 |
N1 | Si2 | Si3 | Si4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7387 | 1.7387 | 1.7387 | 2.5998 | 2.5998 | 2.5998 | 2.6655 | 2.6655 | 2.6655 | 2.6655 | 2.6655 | 2.6655 | Si2 | 1.7387 | 3.0115 | 3.0115 | 1.4826 | 4.2232 | 3.0515 | 1.4817 | 1.4817 | 3.4705 | 3.4705 | 4.0180 | 4.0180 | Si3 | 1.7387 | 3.0115 | 3.0115 | 3.0515 | 1.4826 | 4.2232 | 4.0180 | 4.0180 | 1.4817 | 1.4817 | 3.4705 | 3.4705 | Si4 | 1.7387 | 3.0115 | 3.0115 | 4.2232 | 3.0515 | 1.4826 | 3.4705 | 3.4705 | 4.0180 | 4.0180 | 1.4817 | 1.4817 | H5 | 2.5998 | 1.4826 | 3.0515 | 4.2232 | 4.5029 | 4.5029 | 2.4167 | 2.4167 | 3.1165 | 3.1165 | 5.1028 | 5.1028 | H6 | 2.5998 | 4.2232 | 1.4826 | 3.0515 | 4.5029 | 4.5029 | 5.1028 | 5.1028 | 2.4167 | 2.4167 | 3.1165 | 3.1165 | H7 | 2.5998 | 3.0515 | 4.2232 | 1.4826 | 4.5029 | 4.5029 | 3.1165 | 3.1165 | 5.1028 | 5.1028 | 2.4167 | 2.4167 | H8 | 2.6655 | 1.4817 | 4.0180 | 3.4705 | 2.4167 | 5.1028 | 3.1165 | 2.3979 | 4.1234 | 4.7699 | 4.1234 | 4.7699 | H9 | 2.6655 | 1.4817 | 4.0180 | 3.4705 | 2.4167 | 5.1028 | 3.1165 | 2.3979 | 4.7699 | 4.1234 | 4.7699 | 4.1234 | H10 | 2.6655 | 3.4705 | 1.4817 | 4.0180 | 3.1165 | 2.4167 | 5.1028 | 4.1234 | 4.7699 | 2.3979 | 4.1234 | 4.7699 | H11 | 2.6655 | 3.4705 | 1.4817 | 4.0180 | 3.1165 | 2.4167 | 5.1028 | 4.7699 | 4.1234 | 2.3979 | 4.7699 | 4.1234 | H12 | 2.6655 | 4.0180 | 3.4705 | 1.4817 | 5.1028 | 3.1165 | 2.4167 | 4.1234 | 4.7699 | 4.1234 | 4.7699 | 2.3979 | H13 | 2.6655 | 4.0180 | 3.4705 | 1.4817 | 5.1028 | 3.1165 | 2.4167 | 4.7699 | 4.1234 | 4.7699 | 4.1234 | 2.3979 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | Si2 | H5 | 107.352 | N1 | Si2 | H8 | 111.480 | |
N1 | Si2 | H9 | 111.480 | N1 | Si3 | H6 | 107.352 | |
N1 | Si3 | H10 | 111.480 | N1 | Si3 | H11 | 111.480 | |
N1 | Si4 | H7 | 107.352 | N1 | Si4 | H12 | 111.480 | |
N1 | Si4 | H13 | 111.480 | Si2 | N1 | Si3 | 120.000 | |
Si2 | N1 | Si4 | 120.000 | Si3 | N1 | Si4 | 120.000 | |
H5 | Si2 | H8 | 109.229 | H5 | Si2 | H9 | 109.229 | |
H6 | Si3 | H10 | 109.229 | H6 | Si3 | H11 | 109.229 | |
H7 | Si4 | H12 | 109.229 | H7 | Si4 | H13 | 109.229 | |
H8 | Si2 | H9 | 108.036 | H10 | Si3 | H11 | 108.036 | |
H12 | Si4 | H13 | 108.036 |