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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -139.016549 |
Energy at 298.15K | -139.018806 |
HF Energy | -138.926634 |
Nuclear repulsion energy | 54.257606 |
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' | 3539 | 3539 | 73.57 | |||
2 | A' | 3186 | 3186 | 4.86 | |||
3 | A' | 1850 | 1850 | 231.67 | |||
4 | A' | 1448 | 1448 | 9.21 | |||
5 | A' | 997 | 997 | 178.37 | |||
6 | A' | 941 | 941 | 82.36 | |||
7 | A' | 763 | 763 | 118.95 | |||
8 | A' | 347 | 347 | 21.03 | |||
9 | A" | 3256 | 3256 | 0.06 | |||
10 | A" | 864 | 864 | 62.81 | |||
11 | A" | 664 | 664 | 112.84 | |||
12 | A" | 329 | 329 | 0.41 |
A | B | C |
---|---|---|
7.01836 | 0.26364 | 0.25959 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.039 | 1.405 | 0.000 |
B2 | 0.039 | 0.014 | 0.000 |
O3 | 0.039 | -1.332 | 0.000 |
H4 | 0.039 | 1.983 | 0.918 |
H5 | 0.039 | 1.983 | -0.918 |
H6 | -0.828 | -1.809 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3911 | 2.7374 | 1.0847 | 1.0847 | 3.3293 | B2 | 1.3911 | 1.3463 | 2.1723 | 2.1723 | 2.0191 | O3 | 2.7374 | 1.3463 | 3.4398 | 3.4398 | 0.9901 | H4 | 1.0847 | 2.1723 | 3.4398 | 1.8363 | 3.9968 | H5 | 1.0847 | 2.1723 | 3.4398 | 1.8363 | 3.9968 | H6 | 3.3293 | 2.0191 | 0.9901 | 3.9968 | 3.9968 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 122.174 | |
B2 | C1 | H5 | 122.174 | B2 | O3 | H6 | 118.791 | |
H4 | C1 | H5 | 115.652 |