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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -262.614415 |
Energy at 298.15K | -262.618062 |
HF Energy | -262.160475 |
Nuclear repulsion energy | 120.042364 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3558 | 3396 | 0.31 | |||
2 | A1 | 1775 | 1694 | 277.18 | |||
3 | A1 | 1301 | 1242 | 46.84 | |||
4 | A1 | 920 | 878 | 17.52 | |||
5 | A1 | 529 | 505 | 5.95 | |||
6 | A2 | 502 | 479 | 0.00 | |||
7 | B1 | 746 | 712 | 67.94 | |||
8 | B1 | 595 | 568 | 303.58 | |||
9 | B2 | 3557 | 3395 | 90.15 | |||
10 | B2 | 1513 | 1444 | 75.95 | |||
11 | B2 | 1076 | 1027 | 502.28 | |||
12 | B2 | 589 | 562 | 55.35 |
A | B | C |
---|---|---|
0.37486 | 0.36045 | 0.18376 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.115 |
O2 | 0.000 | 0.000 | 1.347 |
O3 | 0.000 | 1.110 | -0.702 |
O4 | 0.000 | -1.110 | -0.702 |
H5 | 0.000 | 1.911 | -0.117 |
H6 | 0.000 | -1.911 | -0.117 |
C1 | O2 | O3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2326 | 1.3778 | 1.3778 | 1.9253 | 1.9253 | O2 | 1.2326 | 2.3303 | 2.3303 | 2.4078 | 2.4078 | O3 | 1.3778 | 2.3303 | 2.2197 | 0.9920 | 3.0772 | O4 | 1.3778 | 2.3303 | 2.2197 | 3.0772 | 0.9920 | H5 | 1.9253 | 2.4078 | 0.9920 | 3.0772 | 3.8226 | H6 | 1.9253 | 2.4078 | 3.0772 | 0.9920 | 3.8226 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H5 | 107.553 | C1 | O4 | H6 | 107.553 | |
O2 | C1 | O3 | 126.337 | O2 | C1 | O4 | 126.337 | |
O3 | C1 | O4 | 107.327 |