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 | -251.912887 |
Energy at 298.15K | -251.917626 |
HF Energy | -251.245721 |
Nuclear repulsion energy | 116.304886 |
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' | 3902 | 3708 | 0.00 | |||
2 | A' | 1055 | 1003 | 0.00 | |||
3 | A' | 881 | 838 | 0.00 | |||
4 | A" | 694 | 660 | 122.19 | |||
5 | A" | 458 | 435 | 402.74 | |||
6 | E' | 3901 | 3707 | 96.42 | |||
6 | E' | 3901 | 3707 | 96.42 | |||
7 | E' | 1486 | 1412 | 423.43 | |||
7 | E' | 1486 | 1412 | 423.43 | |||
8 | E' | 1046 | 994 | 191.83 | |||
8 | E' | 1046 | 994 | 191.83 | |||
9 | E' | 429 | 408 | 36.37 | |||
9 | E' | 429 | 408 | 36.37 | |||
10 | E" | 566 | 538 | 0.00 | |||
10 | E" | 566 | 538 | 0.00 |
A | B | C |
---|---|---|
0.33300 | 0.33300 | 0.16650 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.369 | 0.000 |
O3 | -1.186 | -0.685 | 0.000 |
O4 | 1.186 | -0.685 | 0.000 |
H5 | -0.901 | 1.701 | 0.000 |
H6 | -1.022 | -1.631 | 0.000 |
H7 | 1.924 | -0.070 | 0.000 |
B1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
B1 | 1.3695 | 1.3695 | 1.3695 | 1.9248 | 1.9248 | 1.9248 | O2 | 1.3695 | 2.3720 | 2.3720 | 0.9601 | 3.1698 | 2.4026 | O3 | 1.3695 | 2.3720 | 2.3720 | 2.4026 | 0.9601 | 3.1698 | O4 | 1.3695 | 2.3720 | 2.3720 | 3.1698 | 2.4026 | 0.9601 | H5 | 1.9248 | 0.9601 | 2.4026 | 3.1698 | 3.3339 | 3.3339 | H6 | 1.9248 | 3.1698 | 0.9601 | 2.4026 | 3.3339 | 3.3339 | H7 | 1.9248 | 2.4026 | 3.1698 | 0.9601 | 3.3339 | 3.3339 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | O2 | H5 | 110.193 | B1 | O3 | H6 | 110.193 | |
B1 | O4 | H7 | 110.193 | O2 | B1 | O3 | 120.000 | |
O2 | B1 | O4 | 120.000 | O3 | B1 | O4 | 120.000 |