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 | -251.854265 |
Energy at 298.15K | -251.858973 |
Nuclear repulsion energy | 115.713700 |
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' | 3894 | 3709 | 0.00 | |||
2 | A' | 1055 | 1005 | 0.00 | |||
3 | A' | 872 | 831 | 0.00 | |||
4 | A" | 688 | 656 | 72.62 | |||
5 | A" | 440 | 419 | 340.93 | |||
6 | E' | 3894 | 3709 | 119.80 | |||
6 | E' | 3894 | 3709 | 119.80 | |||
7 | E' | 1482 | 1411 | 382.98 | |||
7 | E' | 1482 | 1411 | 382.98 | |||
8 | E' | 1050 | 1000 | 165.90 | |||
8 | E' | 1050 | 1000 | 165.90 | |||
9 | E' | 440 | 419 | 27.26 | |||
9 | E' | 440 | 419 | 27.26 | |||
10 | E" | 535 | 509 | 0.00 | |||
10 | E" | 535 | 509 | 0.00 |
A | B | C |
---|---|---|
0.32969 | 0.32969 | 0.16485 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.377 | 0.000 |
O3 | -1.193 | -0.689 | 0.000 |
O4 | 1.193 | -0.689 | 0.000 |
H5 | -0.911 | 1.697 | 0.000 |
H6 | -1.014 | -1.638 | 0.000 |
H7 | 1.925 | -0.059 | 0.000 |
B1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
B1 | 1.3775 | 1.3775 | 1.3775 | 1.9259 | 1.9259 | 1.9259 | O2 | 1.3775 | 2.3859 | 2.3859 | 0.9657 | 3.1809 | 2.4018 | O3 | 1.3775 | 2.3859 | 2.3859 | 2.4018 | 0.9657 | 3.1809 | O4 | 1.3775 | 2.3859 | 2.3859 | 3.1809 | 2.4018 | 0.9657 | H5 | 1.9259 | 0.9657 | 2.4018 | 3.1809 | 3.3358 | 3.3358 | H6 | 1.9259 | 3.1809 | 0.9657 | 2.4018 | 3.3358 | 3.3358 | H7 | 1.9259 | 2.4018 | 3.1809 | 0.9657 | 3.3358 | 3.3358 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | O2 | H5 | 109.294 | B1 | O3 | H6 | 109.294 | |
B1 | O4 | H7 | 109.294 | O2 | B1 | O3 | 120.000 | |
O2 | B1 | O4 | 120.000 | O3 | B1 | O4 | 120.000 |