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 | -301.788680 |
Energy at 298.15K | |
HF Energy | -301.311171 |
Nuclear repulsion energy | 156.847867 |
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 | 3174 | 2968 | 69.29 | |||
2 | A1 | 1887 | 1765 | 28.21 | |||
3 | A1 | 1523 | 1424 | 0.15 | |||
4 | A1 | 1127 | 1054 | 120.45 | |||
5 | A1 | 538 | 503 | 1.56 | |||
6 | A1 | 261 | 244 | 14.46 | |||
7 | A2 | 1058 | 989 | 0.00 | |||
8 | A2 | 149 | 139 | 0.00 | |||
9 | B1 | 1062 | 993 | 1.81 | |||
10 | B1 | 122 | 114 | 1.16 | |||
11 | B2 | 3157 | 2952 | 1.88 | |||
12 | B2 | 1806 | 1689 | 618.69 | |||
13 | B2 | 1483 | 1387 | 7.36 | |||
14 | B2 | 1136 | 1063 | 658.42 | |||
15 | B2 | 704 | 658 | 51.40 |
A | B | C |
---|---|---|
1.58398 | 0.08305 | 0.07891 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.357 |
C2 | 0.000 | 1.212 | -0.333 |
C3 | 0.000 | -1.212 | -0.333 |
O4 | 0.000 | 2.273 | 0.249 |
O5 | 0.000 | -2.273 | 0.249 |
H6 | 0.000 | 1.107 | -1.421 |
H7 | 0.000 | -1.107 | -1.421 |
O1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3948 | 1.3948 | 2.2753 | 2.2753 | 2.0941 | 2.0941 | C2 | 1.3948 | 2.4243 | 1.2098 | 3.5332 | 1.0926 | 2.5616 | C3 | 1.3948 | 2.4243 | 3.5332 | 1.2098 | 2.5616 | 1.0926 | O4 | 2.2753 | 1.2098 | 3.5332 | 4.5455 | 2.0362 | 3.7697 | O5 | 2.2753 | 3.5332 | 1.2098 | 4.5455 | 3.7697 | 2.0362 | H6 | 2.0941 | 1.0926 | 2.5616 | 2.0362 | 3.7697 | 2.2142 | H7 | 2.0941 | 2.5616 | 1.0926 | 3.7697 | 2.0362 | 2.2142 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 121.596 | O1 | C2 | H6 | 114.131 | |
O1 | C3 | O5 | 121.596 | C2 | O1 | C3 | 120.702 | |
O4 | C2 | H6 | 124.273 |