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 | -251.460550 |
Energy at 298.15K | -251.465299 |
Nuclear repulsion energy | 114.502267 |
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' | 3877 | 3636 | 0.00 | |||
2 | A' | 1041 | 977 | 0.00 | |||
3 | A' | 858 | 804 | 0.00 | |||
4 | A" | 677 | 635 | 396.29 | |||
5 | A" | 512 | 480 | 409.86 | |||
6 | E' | 3873 | 3632 | 103.29 | |||
6 | E' | 3873 | 3632 | 103.29 | |||
7 | E' | 1472 | 1381 | 434.21 | |||
7 | E' | 1472 | 1381 | 434.21 | |||
8 | E' | 1026 | 962 | 295.26 | |||
8 | E' | 1026 | 962 | 295.26 | |||
9 | E' | 417 | 391 | 39.85 | |||
9 | E' | 417 | 391 | 39.85 | |||
10 | E" | 582 | 546 | 0.00 | |||
10 | E" | 582 | 546 | 0.00 |
A | B | C |
---|---|---|
0.32210 | 0.32210 | 0.16105 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.387 | 0.000 |
O3 | -1.201 | -0.693 | 0.000 |
O4 | 1.201 | -0.693 | 0.000 |
H5 | -0.852 | 1.839 | 0.000 |
H6 | -1.167 | -1.657 | 0.000 |
H7 | 2.019 | -0.182 | 0.000 |
B1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
B1 | 1.3866 | 1.3866 | 1.3866 | 2.0268 | 2.0268 | 2.0268 | O2 | 1.3866 | 2.4016 | 2.4016 | 0.9646 | 3.2598 | 2.5563 | O3 | 1.3866 | 2.4016 | 2.4016 | 2.5563 | 0.9646 | 3.2598 | O4 | 1.3866 | 2.4016 | 2.4016 | 3.2598 | 2.5563 | 0.9646 | H5 | 2.0268 | 0.9646 | 2.5563 | 3.2598 | 3.5106 | 3.5106 | H6 | 2.0268 | 3.2598 | 0.9646 | 2.5563 | 3.5106 | 3.5106 | H7 | 2.0268 | 2.5563 | 3.2598 | 0.9646 | 3.5106 | 3.5106 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | O2 | H5 | 117.976 | B1 | O3 | H6 | 117.976 | |
B1 | O4 | H7 | 117.976 | O2 | B1 | O3 | 120.000 | |
O2 | B1 | O4 | 120.000 | O3 | B1 | O4 | 120.000 |