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 | -340.735955 |
Energy at 298.15K | |
HF Energy | -339.471425 |
Nuclear repulsion energy | 231.526580 |
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 | 3389 | 3389 | 0.64 | |||
2 | A1 | 1991 | 1991 | 775.09 | |||
3 | A1 | 1726 | 1726 | 6.20 | |||
4 | A1 | 1235 | 1235 | 190.94 | |||
5 | A1 | 1149 | 1149 | 15.00 | |||
6 | A1 | 949 | 949 | 33.06 | |||
7 | A1 | 767 | 767 | 5.16 | |||
8 | A2 | 878 | 878 | 0.00 | |||
9 | A2 | 589 | 589 | 0.00 | |||
10 | B1 | 832 | 832 | 1.30 | |||
11 | B1 | 781 | 781 | 89.09 | |||
12 | B1 | 247 | 247 | 0.60 | |||
13 | B2 | 3342 | 3342 | 11.48 | |||
14 | B2 | 1408 | 1408 | 43.34 | |||
15 | B2 | 1145 | 1145 | 128.97 | |||
16 | B2 | 1116 | 1116 | 1.97 | |||
17 | B2 | 927 | 927 | 1.85 | |||
18 | B2 | 548 | 548 | 0.07 |
A | B | C |
---|---|---|
0.31908 | 0.14221 | 0.09837 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.775 |
O2 | 0.000 | 0.000 | 1.952 |
O3 | 0.000 | 1.096 | -0.016 |
O4 | 0.000 | -1.096 | -0.016 |
C5 | 0.000 | 0.661 | -1.319 |
C6 | 0.000 | -0.661 | -1.319 |
H7 | 0.000 | 1.393 | -2.094 |
H8 | 0.000 | -1.393 | -2.094 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1772 | 1.3515 | 1.3515 | 2.1955 | 2.1955 | 3.1893 | 3.1893 | O2 | 1.1772 | 2.2525 | 2.2525 | 3.3369 | 3.3369 | 4.2792 | 4.2792 | O3 | 1.3515 | 2.2525 | 2.1924 | 1.3739 | 2.1874 | 2.0993 | 3.2430 | O4 | 1.3515 | 2.2525 | 2.1924 | 2.1874 | 1.3739 | 3.2430 | 2.0993 | C5 | 2.1955 | 3.3369 | 1.3739 | 2.1874 | 1.3216 | 1.0666 | 2.1956 | C6 | 2.1955 | 3.3369 | 2.1874 | 1.3739 | 1.3216 | 2.1956 | 1.0666 | H7 | 3.1893 | 4.2792 | 2.0993 | 3.2430 | 1.0666 | 2.1956 | 2.7870 | H8 | 3.1893 | 4.2792 | 3.2430 | 2.0993 | 2.1956 | 1.0666 | 2.7870 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.325 | C1 | O4 | C6 | 107.325 | |
O2 | C1 | O3 | 125.801 | O2 | C1 | O4 | 125.801 | |
O3 | C1 | O4 | 108.399 | O3 | C5 | C6 | 108.476 | |
O3 | C5 | H7 | 118.133 | O4 | C6 | C5 | 108.476 | |
O4 | C6 | H8 | 118.133 | C5 | C6 | H8 | 133.391 | |
C6 | C5 | H7 | 133.391 |