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 | -302.253723 |
Energy at 298.15K | |
HF Energy | -301.478822 |
Nuclear repulsion energy | 159.432991 |
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 | 3118 | 2926 | 77.98 | |||
2 | A1 | 1986 | 1864 | 27.74 | |||
3 | A1 | 1513 | 1420 | 0.16 | |||
4 | A1 | 1197 | 1123 | 119.41 | |||
5 | A1 | 559 | 524 | 1.20 | |||
6 | A1 | 289 | 271 | 14.40 | |||
7 | A2 | 1050 | 985 | 0.00 | |||
8 | A2 | 163 | 153 | 0.00 | |||
9 | B1 | 1054 | 989 | 1.37 | |||
10 | B1 | 125 | 117 | 3.63 | |||
11 | B2 | 3097 | 2907 | 0.14 | |||
12 | B2 | 1913 | 1795 | 626.18 | |||
13 | B2 | 1457 | 1367 | 18.96 | |||
14 | B2 | 1169 | 1097 | 621.44 | |||
15 | B2 | 720 | 676 | 41.16 |
A | B | C |
---|---|---|
1.61120 | 0.08649 | 0.08209 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.384 |
C2 | 0.000 | 1.176 | -0.324 |
C3 | 0.000 | -1.176 | -0.324 |
O4 | 0.000 | 2.233 | 0.228 |
O5 | 0.000 | -2.233 | 0.228 |
H6 | 0.000 | 1.044 | -1.416 |
H7 | 0.000 | -1.044 | -1.416 |
O1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3725 | 1.3725 | 2.2383 | 2.2383 | 2.0802 | 2.0802 | C2 | 1.3725 | 2.3525 | 1.1919 | 3.4535 | 1.1001 | 2.4742 | C3 | 1.3725 | 2.3525 | 3.4535 | 1.1919 | 2.4742 | 1.1001 | O4 | 2.2383 | 1.1919 | 3.4535 | 4.4658 | 2.0287 | 3.6658 | O5 | 2.2383 | 3.4535 | 1.1919 | 4.4658 | 3.6658 | 2.0287 | H6 | 2.0802 | 1.1001 | 2.4742 | 2.0287 | 3.6658 | 2.0876 | H7 | 2.0802 | 2.4742 | 1.1001 | 3.6658 | 2.0287 | 2.0876 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 121.419 | O1 | C2 | H6 | 114.103 | |
O1 | C3 | O5 | 121.419 | C2 | O1 | C3 | 117.965 | |
O4 | C2 | H6 | 124.478 |