Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3H | 1A' |
hartrees | |
---|---|
Energy at 0K | -251.809041 |
Energy at 298.15K | -251.813725 |
Nuclear repulsion energy | 115.744914 |
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' | 3819 | 3636 | 0.00 | |||
2 | A' | 1069 | 1018 | 0.00 | |||
3 | A' | 883 | 840 | 0.00 | |||
4 | A" | 678 | 646 | 130.02 | |||
5 | A" | 444 | 422 | 372.72 | |||
6 | E' | 3818 | 3636 | 92.37 | |||
6 | E' | 3818 | 3636 | 92.37 | |||
7 | E' | 1502 | 1430 | 433.35 | |||
7 | E' | 1502 | 1430 | 433.35 | |||
8 | E' | 1063 | 1012 | 189.94 | |||
8 | E' | 1063 | 1012 | 189.94 | |||
9 | E' | 428 | 407 | 32.37 | |||
9 | E' | 428 | 407 | 32.37 | |||
10 | E" | 550 | 524 | 0.00 | |||
10 | E" | 550 | 524 | 0.00 |
A | B | C |
---|---|---|
0.33024 | 0.33024 | 0.16512 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.375 | 0.000 |
O3 | -1.191 | -0.687 | 0.000 |
O4 | 1.191 | -0.687 | 0.000 |
H5 | -0.907 | 1.717 | 0.000 |
H6 | -1.034 | -1.644 | 0.000 |
H7 | 1.941 | -0.073 | 0.000 |
B1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
B1 | 1.3748 | 1.3748 | 1.3748 | 1.9420 | 1.9420 | 1.9420 | O2 | 1.3748 | 2.3812 | 2.3812 | 0.9695 | 3.1909 | 2.4212 | O3 | 1.3748 | 2.3812 | 2.3812 | 2.4212 | 0.9695 | 3.1909 | O4 | 1.3748 | 2.3812 | 2.3812 | 3.1909 | 2.4212 | 0.9695 | H5 | 1.9420 | 0.9695 | 2.4212 | 3.1909 | 3.3636 | 3.3636 | H6 | 1.9420 | 3.1909 | 0.9695 | 2.4212 | 3.3636 | 3.3636 | H7 | 1.9420 | 2.4212 | 3.1909 | 0.9695 | 3.3636 | 3.3636 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | O2 | H5 | 110.683 | B1 | O3 | H6 | 110.682 | |
B1 | O4 | H7 | 110.683 | O2 | B1 | O3 | 120.000 | |
O2 | B1 | O4 | 120.000 | O3 | B1 | O4 | 120.000 |