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 | -263.496163 |
Energy at 298.15K | -263.497749 |
HF Energy | -262.939606 |
Nuclear repulsion energy | 141.289815 |
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' | 3452 | 3348 | ||||
2 | A' | 3432 | 3329 | ||||
3 | A' | 2134 | 2069 | ||||
4 | A' | 1650 | 1600 | ||||
5 | A' | 1373 | 1331 | ||||
6 | A' | 1082 | 1049 | ||||
7 | A' | 766 | 743 | ||||
8 | A' | 681 | 660 | ||||
9 | A' | 595 | 577 | ||||
10 | A' | 501 | 486 | ||||
11 | A' | 182 | 177 | ||||
12 | A" | 762 | 739 | ||||
13 | A" | 684 | 664 | ||||
14 | A" | 620 | 601 | ||||
15 | A" | 251 | 243 |
A | B | C |
---|---|---|
0.37872 | 0.13391 | 0.09893 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.488 | 0.000 |
C2 | -0.224 | -0.956 | 0.000 |
C3 | -0.552 | -2.134 | 0.000 |
O4 | 1.371 | 0.755 | 0.000 |
O5 | -0.873 | 1.375 | 0.000 |
H6 | -0.802 | -3.173 | 0.000 |
H7 | 1.478 | 1.749 | 0.000 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4612 | 2.6790 | 1.3969 | 1.2448 | 3.7477 | 1.9431 | C2 | 1.4612 | 1.2224 | 2.3398 | 2.4198 | 2.2910 | 3.1965 | C3 | 2.6790 | 1.2224 | 3.4708 | 3.5234 | 1.0690 | 4.3818 | O4 | 1.3969 | 2.3398 | 3.4708 | 2.3280 | 4.4895 | 0.9998 | O5 | 1.2448 | 2.4198 | 3.5234 | 2.3280 | 4.5488 | 2.3803 | H6 | 3.7477 | 2.2910 | 1.0690 | 4.4895 | 4.5488 | 5.4249 | H7 | 1.9431 | 3.1965 | 4.3818 | 0.9998 | 2.3803 | 5.4249 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 173.276 | C1 | O4 | H7 | 107.177 | |
C2 | C1 | O4 | 109.884 | C2 | C1 | O5 | 126.633 | |
C2 | C3 | H6 | 177.947 | O4 | C1 | O5 | 123.483 |