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 | -469.778466 |
Energy at 298.15K | |
HF Energy | -469.564819 |
Nuclear repulsion energy | 160.588248 |
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' | 3954 | 3954 | 0.00 | |||
2 | A' | 694 | 694 | 0.00 | |||
3 | A' | 625 | 625 | 0.00 | |||
4 | A" | 336 | 336 | 499.99 | |||
5 | A" | 288 | 288 | 1.41 | |||
6 | E' | 3953 | 3953 | 131.78 | |||
6 | E' | 3953 | 3953 | 131.80 | |||
7 | E' | 927 | 927 | 198.47 | |||
7 | E' | 927 | 927 | 198.45 | |||
8 | E' | 639 | 639 | 240.66 | |||
8 | E' | 639 | 639 | 240.63 | |||
9 | E' | 217 | 217 | 37.59 | |||
9 | E' | 217 | 217 | 37.59 | |||
10 | E" | 368 | 368 | 0.00 | |||
10 | E" | 368 | 368 | 0.00 |
A | B | C |
---|---|---|
0.21456 | 0.21456 | 0.10728 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.709 | 0.000 |
O3 | -1.480 | -0.854 | 0.000 |
O4 | 1.480 | -0.854 | 0.000 |
H5 | -0.802 | 2.236 | 0.000 |
H6 | -1.536 | -1.813 | 0.000 |
H7 | 2.338 | -0.424 | 0.000 |
Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Al1 | 1.7085 | 1.7085 | 1.7085 | 2.3759 | 2.3759 | 2.3759 | O2 | 1.7085 | 2.9592 | 2.9592 | 0.9602 | 3.8417 | 3.1641 | O3 | 1.7085 | 2.9592 | 2.9592 | 3.1641 | 0.9602 | 3.8417 | O4 | 1.7085 | 2.9592 | 2.9592 | 3.8417 | 3.1641 | 0.9602 | H5 | 2.3759 | 0.9602 | 3.1641 | 3.8417 | 4.1152 | 4.1152 | H6 | 2.3759 | 3.8417 | 0.9602 | 3.1641 | 4.1152 | 4.1152 | H7 | 2.3759 | 3.1641 | 3.8417 | 0.9602 | 4.1152 | 4.1152 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | O2 | H5 | 123.358 | Al1 | O3 | H6 | 123.358 | |
Al1 | O4 | H7 | 123.358 | O2 | Al1 | O3 | 120.000 | |
O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |