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 | -247.948736 |
Energy at 298.15K | -247.953335 |
Nuclear repulsion energy | 114.881260 |
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' | 3951 | 3445 | 0.00 | |||
2 | A' | 1262 | 1100 | 0.00 | |||
3 | A' | 930 | 811 | 0.00 | |||
4 | A" | 637 | 556 | 88.91 | |||
5 | A" | 558 | 486 | 178.65 | |||
6 | E' | 3964 | 3456 | 22.51 | |||
6 | E' | 3964 | 3456 | 22.51 | |||
7 | E' | 1667 | 1453 | 230.07 | |||
7 | E' | 1667 | 1453 | 230.07 | |||
8 | E' | 1211 | 1056 | 142.64 | |||
8 | E' | 1211 | 1056 | 142.64 | |||
9 | E' | 426 | 372 | 16.43 | |||
9 | E' | 426 | 372 | 16.43 | |||
10 | E" | 593 | 517 | 0.00 | |||
10 | E" | 593 | 517 | 0.00 |
A | B | C |
---|---|---|
0.32738 | 0.32738 | 0.16369 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.383 | 0.000 |
O3 | -1.198 | -0.691 | 0.000 |
O4 | 1.198 | -0.691 | 0.000 |
H5 | -0.966 | 1.666 | 0.000 |
H6 | -0.960 | -1.669 | 0.000 |
H7 | 1.926 | 0.003 | 0.000 |
B1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
B1 | 1.3829 | 1.3829 | 1.3829 | 1.9259 | 1.9259 | 1.9259 | O2 | 1.3829 | 2.3953 | 2.3953 | 1.0065 | 3.1999 | 2.3691 | O3 | 1.3829 | 2.3953 | 2.3953 | 2.3691 | 1.0065 | 3.1999 | O4 | 1.3829 | 2.3953 | 2.3953 | 3.1999 | 2.3691 | 1.0065 | H5 | 1.9259 | 1.0065 | 2.3691 | 3.1999 | 3.3357 | 3.3357 | H6 | 1.9259 | 3.1999 | 1.0065 | 2.3691 | 3.3357 | 3.3357 | H7 | 1.9259 | 2.3691 | 3.1999 | 1.0065 | 3.3357 | 3.3357 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | O2 | H5 | 106.349 | B1 | O3 | H6 | 106.349 | |
B1 | O4 | H7 | 106.349 | O2 | B1 | O3 | 120.000 | |
O2 | B1 | O4 | 120.000 | O3 | B1 | O4 | 120.000 |