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 | -251.918399 |
Energy at 298.15K | -251.923051 |
Nuclear repulsion energy | 115.092512 |
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' | 3859 | 3701 | 0.00 | |||
2 | A' | 1040 | 997 | 0.00 | |||
3 | A' | 848 | 813 | 0.00 | |||
4 | A" | 678 | 651 | 67.86 | |||
5 | A" | 440 | 422 | 310.50 | |||
6 | E' | 3860 | 3702 | 119.60 | |||
6 | E' | 3860 | 3702 | 119.60 | |||
7 | E' | 1426 | 1368 | 418.48 | |||
7 | E' | 1426 | 1368 | 418.48 | |||
8 | E' | 1031 | 989 | 164.50 | |||
8 | E' | 1031 | 989 | 164.50 | |||
9 | E' | 421 | 403 | 28.09 | |||
9 | E' | 421 | 403 | 28.09 | |||
10 | E" | 531 | 509 | 0.00 | |||
10 | E" | 531 | 509 | 0.00 |
A | B | C |
---|---|---|
0.32584 | 0.32584 | 0.16292 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.384 | 0.000 |
O3 | -1.199 | -0.692 | 0.000 |
O4 | 1.199 | -0.692 | 0.000 |
H5 | -0.900 | 1.734 | 0.000 |
H6 | -1.052 | -1.647 | 0.000 |
H7 | 1.952 | -0.087 | 0.000 |
B1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
B1 | 1.3841 | 1.3841 | 1.3841 | 1.9539 | 1.9539 | 1.9539 | O2 | 1.3841 | 2.3974 | 2.3974 | 0.9659 | 3.2081 | 2.4444 | O3 | 1.3841 | 2.3974 | 2.3974 | 2.4444 | 0.9659 | 3.2081 | O4 | 1.3841 | 2.3974 | 2.3974 | 3.2081 | 2.4444 | 0.9659 | H5 | 1.9539 | 0.9659 | 2.4444 | 3.2081 | 3.3842 | 3.3842 | H6 | 1.9539 | 3.2081 | 0.9659 | 2.4444 | 3.3842 | 3.3842 | H7 | 1.9539 | 2.4444 | 3.2081 | 0.9659 | 3.3842 | 3.3842 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | O2 | H5 | 111.242 | B1 | O3 | H6 | 111.242 | |
B1 | O4 | H7 | 111.242 | O2 | B1 | O3 | 120.000 | |
O2 | B1 | O4 | 120.000 | O3 | B1 | O4 | 120.000 |