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 | -300.376544 |
Energy at 298.15K | |
HF Energy | -299.770398 |
Nuclear repulsion energy | 154.433569 |
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 | 2964 | 2901 | ||||
2 | A1 | 1742 | 1705 | ||||
3 | A1 | 1478 | 1447 | ||||
4 | A1 | 1033 | 1011 | ||||
5 | A1 | 508 | 497 | ||||
6 | A1 | 260 | 255 | ||||
7 | A2 | 1034 | 1012 | ||||
8 | A2 | 176 | 172 | ||||
9 | B1 | 1029 | 1007 | ||||
10 | B1 | 116 | 113 | ||||
11 | B2 | 2944 | 2882 | ||||
12 | B2 | 1644 | 1610 | ||||
13 | B2 | 1433 | 1403 | ||||
14 | B2 | 985 | 964 | ||||
15 | B2 | 681 | 667 |
A | B | C |
---|---|---|
1.55563 | 0.08068 | 0.07670 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.423 |
C2 | 0.000 | 1.213 | -0.329 |
C3 | 0.000 | -1.213 | -0.329 |
O4 | 0.000 | 2.315 | 0.212 |
O5 | 0.000 | -2.315 | 0.212 |
H6 | 0.000 | 1.026 | -1.417 |
H7 | 0.000 | -1.026 | -1.417 |
O1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.4274 | 1.4274 | 2.3250 | 2.3250 | 2.1072 | 2.1072 | C2 | 1.4274 | 2.4267 | 1.2274 | 3.5698 | 1.1046 | 2.4899 | C3 | 1.4274 | 2.4267 | 3.5698 | 1.2274 | 2.4899 | 1.1046 | O4 | 2.3250 | 1.2274 | 3.5698 | 4.6307 | 2.0776 | 3.7174 | O5 | 2.3250 | 3.5698 | 1.2274 | 4.6307 | 3.7174 | 2.0776 | H6 | 2.1072 | 1.1046 | 2.4899 | 2.0776 | 3.7174 | 2.0521 | H7 | 2.1072 | 2.4899 | 1.1046 | 3.7174 | 2.0776 | 2.0521 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 122.085 | O1 | C2 | H6 | 112.026 | |
O1 | C3 | O5 | 122.085 | C2 | O1 | C3 | 116.424 | |
O4 | C2 | H6 | 125.889 |