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 | -251.850033 |
Energy at 298.15K | -251.854691 |
Nuclear repulsion energy | 115.571490 |
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' | 3920 | 3687 | 0.00 | |||
2 | A' | 1024 | 963 | 0.00 | |||
3 | A' | 874 | 823 | 0.00 | |||
4 | A" | 673 | 633 | 99.94 | |||
5 | A" | 442 | 416 | 380.36 | |||
6 | E' | 3921 | 3688 | 129.24 | |||
6 | E' | 3921 | 3688 | 129.24 | |||
7 | E' | 1457 | 1371 | 472.93 | |||
7 | E' | 1457 | 1371 | 472.93 | |||
8 | E' | 1022 | 961 | 173.92 | |||
8 | E' | 1022 | 961 | 173.92 | |||
9 | E' | 424 | 399 | 34.59 | |||
9 | E' | 424 | 399 | 34.59 | |||
10 | E" | 543 | 511 | 0.00 | |||
10 | E" | 543 | 511 | 0.00 |
A | B | C |
---|---|---|
0.32877 | 0.32877 | 0.16438 |
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 | -0.895 | 1.737 | 0.000 |
H6 | -1.057 | -1.643 | 0.000 |
H7 | 1.952 | -0.094 | 0.000 |
B1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
B1 | 1.3772 | 1.3772 | 1.3772 | 1.9538 | 1.9538 | 1.9538 | O2 | 1.3772 | 2.3853 | 2.3853 | 0.9644 | 3.2001 | 2.4437 | O3 | 1.3772 | 2.3853 | 2.3853 | 2.4438 | 0.9644 | 3.2001 | O4 | 1.3772 | 2.3853 | 2.3853 | 3.2001 | 2.4437 | 0.9644 | H5 | 1.9538 | 0.9644 | 2.4438 | 3.2001 | 3.3841 | 3.3841 | H6 | 1.9538 | 3.2001 | 0.9644 | 2.4437 | 3.3841 | 3.3841 | H7 | 1.9538 | 2.4437 | 3.2001 | 0.9644 | 3.3841 | 3.3841 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | O2 | H5 | 111.904 | B1 | O3 | H6 | 111.904 | |
B1 | O4 | H7 | 111.904 | O2 | B1 | O3 | 120.000 | |
O2 | B1 | O4 | 120.000 | O3 | B1 | O4 | 120.000 |