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 | -263.398042 |
Energy at 298.15K | -263.399907 |
HF Energy | -262.947758 |
Nuclear repulsion energy | 143.421139 |
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' | 3663 | 3448 | 51.94 | |||
2 | A' | 3540 | 3332 | 41.21 | |||
3 | A' | 2313 | 2177 | 65.44 | |||
4 | A' | 1832 | 1724 | 245.23 | |||
5 | A' | 1442 | 1357 | 60.87 | |||
6 | A' | 1171 | 1102 | 416.61 | |||
7 | A' | 824 | 776 | 32.27 | |||
8 | A' | 801 | 754 | 38.62 | |||
9 | A' | 641 | 604 | 12.24 | |||
10 | A' | 537 | 505 | 28.35 | |||
11 | A' | 199 | 188 | 5.05 | |||
12 | A" | 847 | 798 | 0.35 | |||
13 | A" | 803 | 756 | 98.51 | |||
14 | A" | 617 | 581 | 151.01 | |||
15 | A" | 285 | 268 | 12.55 |
A | B | C |
---|---|---|
0.39364 | 0.13705 | 0.10166 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.486 | 0.000 |
C2 | -0.250 | -0.943 | 0.000 |
C3 | -0.542 | -2.108 | 0.000 |
O4 | 1.349 | 0.737 | 0.000 |
O5 | -0.844 | 1.366 | 0.000 |
H6 | -0.784 | -3.141 | 0.000 |
H7 | 1.498 | 1.710 | 0.000 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4506 | 2.6500 | 1.3719 | 1.2190 | 3.7108 | 1.9345 | C2 | 1.4506 | 1.2011 | 2.3189 | 2.3833 | 2.2621 | 3.1770 | C3 | 2.6500 | 1.2011 | 3.4154 | 3.4866 | 1.0610 | 4.3286 | O4 | 1.3719 | 2.3189 | 3.4154 | 2.2815 | 4.4253 | 0.9847 | O5 | 1.2190 | 2.3833 | 3.4866 | 2.2815 | 4.5068 | 2.3677 | H6 | 3.7108 | 2.2621 | 1.0610 | 4.4253 | 4.5068 | 5.3608 | H7 | 1.9345 | 3.1770 | 4.3286 | 0.9847 | 2.3677 | 5.3608 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 175.905 | C1 | O4 | H7 | 109.250 | |
C2 | C1 | O4 | 110.454 | C2 | C1 | O5 | 126.228 | |
C2 | C3 | H6 | 179.167 | O4 | C1 | O5 | 123.317 |