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 | -139.529585 |
Energy at 298.15K | -139.531764 |
HF Energy | -139.139973 |
Nuclear repulsion energy | 54.710549 |
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' | 3770 | 3552 | 142.56 | |||
2 | A' | 3239 | 3052 | 8.67 | |||
3 | A' | 1829 | 1723 | 303.46 | |||
4 | A' | 1419 | 1337 | 1.51 | |||
5 | A' | 1031 | 971 | 183.40 | |||
6 | A' | 947 | 892 | 11.74 | |||
7 | A' | 650 | 612 | 97.43 | |||
8 | A' | 354 | 334 | 19.48 | |||
9 | A" | 3325 | 3133 | 0.09 | |||
10 | A" | 817 | 769 | 54.13 | |||
11 | A" | 635 | 598 | 95.40 | |||
12 | A" | 328 | 309 | 0.57 |
A | B | C |
---|---|---|
6.84646 | 0.26818 | 0.26415 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.041 | 1.395 | 0.000 |
B2 | 0.041 | 0.005 | 0.000 |
O3 | 0.041 | -1.326 | 0.000 |
H4 | 0.041 | 1.964 | 0.921 |
H5 | 0.041 | 1.964 | -0.921 |
H6 | -0.854 | -1.708 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3900 | 2.7207 | 1.0833 | 1.0833 | 3.2291 | B2 | 1.3900 | 1.3308 | 2.1654 | 2.1654 | 1.9323 | O3 | 2.7207 | 1.3308 | 3.4169 | 3.4169 | 0.9727 | H4 | 1.0833 | 2.1654 | 3.4169 | 1.8429 | 3.8904 | H5 | 1.0833 | 2.1654 | 3.4169 | 1.8429 | 3.8904 | H6 | 3.2291 | 1.9323 | 0.9727 | 3.8904 | 3.8904 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.724 | |
B2 | C1 | H5 | 121.724 | B2 | O3 | H6 | 113.122 | |
H4 | C1 | H5 | 116.552 |