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 | -250.182142 |
Energy at 298.15K | -250.186823 |
Nuclear repulsion energy | 114.247520 |
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' | 3741 | 3495 | 0.00 | |||
2 | A' | 1051 | 982 | 0.00 | |||
3 | A' | 899 | 840 | 0.00 | |||
4 | A" | 678 | 634 | 299.38 | |||
5 | A" | 455 | 426 | 403.22 | |||
6 | E' | 3739 | 3494 | 66.75 | |||
6 | E' | 3739 | 3494 | 66.75 | |||
7 | E' | 1552 | 1450 | 393.36 | |||
7 | E' | 1552 | 1450 | 393.36 | |||
8 | E' | 1050 | 981 | 271.21 | |||
8 | E' | 1050 | 981 | 271.21 | |||
9 | E' | 428 | 400 | 37.70 | |||
9 | E' | 428 | 400 | 37.70 | |||
10 | E" | 529 | 495 | 0.00 | |||
10 | E" | 529 | 495 | 0.00 |
A | B | C |
---|---|---|
0.32151 | 0.32151 | 0.16075 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.389 | 0.000 |
O3 | -1.203 | -0.695 | 0.000 |
O4 | 1.203 | -0.695 | 0.000 |
H5 | -0.883 | 1.810 | 0.000 |
H6 | -1.126 | -1.669 | 0.000 |
H7 | 2.009 | -0.141 | 0.000 |
B1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
B1 | 1.3892 | 1.3892 | 1.3892 | 2.0138 | 2.0138 | 2.0138 | O2 | 1.3892 | 2.4062 | 2.4062 | 0.9778 | 3.2594 | 2.5250 | O3 | 1.3892 | 2.4062 | 2.4062 | 2.5250 | 0.9778 | 3.2594 | O4 | 1.3892 | 2.4062 | 2.4062 | 3.2594 | 2.5250 | 0.9778 | H5 | 2.0138 | 0.9778 | 2.5250 | 3.2594 | 3.4880 | 3.4880 | H6 | 2.0138 | 3.2594 | 0.9778 | 2.5250 | 3.4880 | 3.4880 | H7 | 2.0138 | 2.5250 | 3.2594 | 0.9778 | 3.4880 | 3.4880 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | O2 | H5 | 115.491 | B1 | O3 | H6 | 115.491 | |
B1 | O4 | H7 | 115.491 | O2 | B1 | O3 | 120.000 | |
O2 | B1 | O4 | 120.000 | O3 | B1 | O4 | 120.000 |