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 | -265.261074 |
Energy at 298.15K | -265.262550 |
HF Energy | -264.468094 |
Nuclear repulsion energy | 143.298689 |
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' | 3781 | 3642 | 89.28 | |||
2 | A' | 3464 | 3337 | 45.45 | |||
3 | A' | 2205 | 2124 | 70.98 | |||
4 | A' | 1814 | 1748 | 359.52 | |||
5 | A' | 1383 | 1333 | 72.43 | |||
6 | A' | 1205 | 1161 | 385.77 | |||
7 | A' | 825 | 795 | 26.59 | |||
8 | A' | 622 | 599 | 35.65 | |||
9 | A' | 576 | 555 | 6.45 | |||
10 | A' | 524 | 505 | 23.78 | |||
11 | A' | 160 | 154 | 4.36 | |||
12 | A" | 766 | 738 | 61.88 | |||
13 | A" | 646 | 622 | 4.45 | |||
14 | A" | 607 | 584 | 97.52 | |||
15 | A" | 195 | 188 | 5.39 |
A | B | C |
---|---|---|
0.39902 | 0.13504 | 0.10089 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.500 | 0.000 |
C2 | -0.225 | -0.949 | 0.000 |
C3 | -0.478 | -2.145 | 0.000 |
O4 | 1.323 | 0.796 | 0.000 |
O5 | -0.883 | 1.329 | 0.000 |
H6 | -0.687 | -3.201 | 0.000 |
H7 | 1.385 | 1.765 | 0.000 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4667 | 2.6883 | 1.3555 | 1.2111 | 3.7644 | 1.8757 | C2 | 1.4667 | 1.2226 | 2.3328 | 2.3714 | 2.2988 | 3.1558 | C3 | 2.6883 | 1.2226 | 3.4488 | 3.4982 | 1.0762 | 4.3314 | O4 | 1.3555 | 2.3328 | 3.4488 | 2.2691 | 4.4739 | 0.9708 | O5 | 1.2111 | 2.3714 | 3.4982 | 2.2691 | 4.5346 | 2.3094 | H6 | 3.7644 | 2.2988 | 1.0762 | 4.4739 | 4.5346 | 5.3809 | H7 | 1.8757 | 3.1558 | 4.3314 | 0.9708 | 2.3094 | 5.3809 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 176.904 | C1 | O4 | H7 | 106.294 | |
C2 | C1 | O4 | 111.443 | C2 | C1 | O5 | 124.376 | |
C2 | C3 | H6 | 179.269 | O4 | C1 | O5 | 124.181 |