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 | CS | 2A" |
hartrees | |
---|---|
Energy at 0K | -152.746759 |
Energy at 298.15K | -152.749388 |
HF Energy | -152.310168 |
Nuclear repulsion energy | 63.722582 |
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' | 3368 | 3174 | 2.01 | |||
2 | A' | 3244 | 3056 | 3.01 | |||
3 | A' | 3048 | 2872 | 82.30 | |||
4 | A' | 1726 | 1626 | 98.86 | |||
5 | A' | 1517 | 1429 | 12.81 | |||
6 | A' | 1458 | 1374 | 7.87 | |||
7 | A' | 1166 | 1099 | 45.12 | |||
8 | A' | 986 | 929 | 7.15 | |||
9 | A' | 515 | 485 | 15.50 | |||
10 | A" | 1039 | 979 | 1.17 | |||
11 | A" | 706 | 665 | 50.76 | |||
12 | A" | 410 | 386 | 0.95 |
A | B | C |
---|---|---|
2.26044 | 0.38105 | 0.32608 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.430 | 0.000 |
H2 | 0.327 | 1.483 | 0.000 |
C3 | 1.046 | -0.564 | 0.000 |
O4 | -1.183 | 0.151 | 0.000 |
H5 | 2.087 | -0.278 | 0.000 |
H6 | 0.776 | -1.610 | 0.000 |
C1 | H2 | C3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.1021 | 1.4434 | 1.2156 | 2.2042 | 2.1830 | H2 | 1.1021 | 2.1698 | 2.0135 | 2.4899 | 3.1253 | C3 | 1.4434 | 2.1698 | 2.3408 | 1.0801 | 1.0799 | O4 | 1.2156 | 2.0135 | 2.3408 | 3.2983 | 2.6342 | H5 | 2.2042 | 2.4899 | 1.0801 | 3.2983 | 1.8692 | H6 | 2.1830 | 3.1253 | 1.0799 | 2.6342 | 1.8692 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 121.059 | C1 | C3 | H6 | 119.095 | |
H2 | C1 | C3 | 116.308 | H2 | C1 | O4 | 120.546 | |
C3 | C1 | O4 | 123.147 | H5 | C3 | H6 | 119.845 |