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 | -468.789780 |
Energy at 298.15K | -468.793839 |
HF Energy | -468.390771 |
Nuclear repulsion energy | 159.537296 |
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' | 3964 | 3827 | 0.00 | |||
2 | A' | 726 | 701 | 0.00 | |||
3 | A' | 488 | 471 | 0.00 | |||
4 | A" | 417 | 403 | 925.83 | |||
5 | A" | 288 | 278 | 17.33 | |||
6 | E' | 3963 | 3826 | 165.59 | |||
6 | E' | 3963 | 3826 | 165.59 | |||
7 | E' | 962 | 929 | 172.71 | |||
7 | E' | 962 | 929 | 172.71 | |||
8 | E' | 488 | 471 | 394.10 | |||
8 | E' | 488 | 471 | 394.10 | |||
9 | E' | 241 | 233 | 47.99 | |||
9 | E' | 241 | 233 | 47.99 | |||
10 | E" | 380 | 367 | 0.00 | |||
10 | E" | 380 | 367 | 0.00 |
A | B | C |
---|---|---|
0.21121 | 0.21121 | 0.10560 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.708 | 0.000 |
O3 | -1.479 | -0.854 | 0.000 |
O4 | 1.479 | -0.854 | 0.000 |
H5 | -0.579 | 2.480 | 0.000 |
H6 | -1.859 | -1.741 | 0.000 |
H7 | 2.437 | -0.739 | 0.000 |
Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Al1 | 1.7082 | 1.7082 | 1.7082 | 2.5469 | 2.5469 | 2.5469 | O2 | 1.7082 | 2.9587 | 2.9587 | 0.9648 | 3.9184 | 3.4539 | O3 | 1.7082 | 2.9587 | 2.9587 | 3.4539 | 0.9648 | 3.9184 | O4 | 1.7082 | 2.9587 | 2.9587 | 3.9184 | 3.4539 | 0.9648 | H5 | 2.5469 | 0.9648 | 3.4539 | 3.9184 | 4.4114 | 4.4114 | H6 | 2.5469 | 3.9184 | 0.9648 | 3.4539 | 4.4114 | 4.4114 | H7 | 2.5469 | 3.4539 | 3.9184 | 0.9648 | 4.4114 | 4.4114 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | O2 | H5 | 143.153 | Al1 | O3 | H6 | 143.153 | |
Al1 | O4 | H7 | 143.153 | O2 | Al1 | O3 | 120.000 | |
O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |