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 | -301.794005 |
Energy at 298.15K | |
HF Energy | -301.310866 |
Nuclear repulsion energy | 156.689800 |
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 | 3170 | 2973 | 70.23 | |||
2 | A1 | 1878 | 1761 | 29.29 | |||
3 | A1 | 1520 | 1425 | 0.14 | |||
4 | A1 | 1121 | 1052 | 119.61 | |||
5 | A1 | 535 | 502 | 1.45 | |||
6 | A1 | 260 | 243 | 14.44 | |||
7 | A2 | 1056 | 990 | 0.00 | |||
8 | A2 | 149 | 140 | 0.00 | |||
9 | B1 | 1061 | 995 | 1.84 | |||
10 | B1 | 122 | 114 | 1.19 | |||
11 | B2 | 3153 | 2957 | 1.85 | |||
12 | B2 | 1795 | 1684 | 625.30 | |||
13 | B2 | 1480 | 1388 | 6.36 | |||
14 | B2 | 1127 | 1057 | 663.04 | |||
15 | B2 | 701 | 658 | 52.33 |
A | B | C |
---|---|---|
1.58203 | 0.08287 | 0.07874 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.357 |
C2 | 0.000 | 1.214 | -0.333 |
C3 | 0.000 | -1.214 | -0.333 |
O4 | 0.000 | 2.275 | 0.249 |
O5 | 0.000 | -2.275 | 0.249 |
H6 | 0.000 | 1.107 | -1.421 |
H7 | 0.000 | -1.107 | -1.421 |
O1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3964 | 1.3964 | 2.2779 | 2.2779 | 2.0949 | 2.0949 | C2 | 1.3964 | 2.4272 | 1.2109 | 3.5372 | 1.0927 | 2.5631 | C3 | 1.3964 | 2.4272 | 3.5372 | 1.2109 | 2.5631 | 1.0927 | O4 | 2.2779 | 1.2109 | 3.5372 | 4.5506 | 2.0378 | 3.7724 | O5 | 2.2779 | 3.5372 | 1.2109 | 4.5506 | 3.7724 | 2.0378 | H6 | 2.0949 | 1.0927 | 2.5631 | 2.0378 | 3.7724 | 2.2148 | H7 | 2.0949 | 2.5631 | 1.0927 | 3.7724 | 2.0378 | 2.2148 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 121.607 | O1 | C2 | H6 | 114.067 | |
O1 | C3 | O5 | 121.607 | C2 | O1 | C3 | 120.707 | |
O4 | C2 | H6 | 124.326 |