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 | -264.835708 |
Energy at 298.15K | -264.837309 |
HF Energy | -264.300055 |
Nuclear repulsion energy | 141.135091 |
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' | 3591 | 3412 | 64.29 | |||
2 | A' | 3482 | 3308 | 43.49 | |||
3 | A' | 2150 | 2043 | 55.52 | |||
4 | A' | 1671 | 1588 | 184.34 | |||
5 | A' | 1367 | 1298 | 65.37 | |||
6 | A' | 1126 | 1070 | 413.70 | |||
7 | A' | 802 | 762 | 12.34 | |||
8 | A' | 708 | 673 | 44.19 | |||
9 | A' | 616 | 585 | 7.94 | |||
10 | A' | 517 | 491 | 29.61 | |||
11 | A' | 200 | 190 | 4.32 | |||
12 | A" | 745 | 708 | 48.22 | |||
13 | A" | 629 | 598 | 133.36 | |||
14 | A" | 621 | 590 | 81.87 | |||
15 | A" | 234 | 223 | 4.02 |
A | B | C |
---|---|---|
0.37997 | 0.13315 | 0.09860 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.482 | 0.000 |
C2 | -0.251 | -0.948 | 0.000 |
C3 | -0.527 | -2.149 | 0.000 |
O4 | 1.366 | 0.764 | 0.000 |
O5 | -0.874 | 1.378 | 0.000 |
H6 | -0.764 | -3.192 | 0.000 |
H7 | 1.494 | 1.742 | 0.000 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4519 | 2.6829 | 1.3952 | 1.2516 | 3.7527 | 1.9547 | C2 | 1.4519 | 1.2320 | 2.3553 | 2.4077 | 2.3020 | 3.2066 | C3 | 2.6829 | 1.2320 | 3.4742 | 3.5433 | 1.0700 | 4.3844 | O4 | 1.3952 | 2.3553 | 3.4742 | 2.3231 | 4.4933 | 0.9861 | O5 | 1.2516 | 2.4077 | 3.5433 | 2.3231 | 4.5712 | 2.3965 | H6 | 3.7527 | 2.3020 | 1.0700 | 4.4933 | 4.5712 | 5.4263 | H7 | 1.9547 | 3.2066 | 4.3844 | 0.9861 | 2.3965 | 5.4263 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 177.000 | C1 | O4 | H7 | 109.131 | |
C2 | C1 | O4 | 111.622 | C2 | C1 | O5 | 125.740 | |
C2 | C3 | H6 | 179.815 | O4 | C1 | O5 | 122.638 |