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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -265.811134 |
| Energy at 298.15K | -265.819293 |
| HF Energy | -265.306844 |
| Nuclear repulsion energy | 188.935093 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3188 | 3033 | 8.04 | |||
| 2 | A | 3097 | 2946 | 2.05 | |||
| 3 | A | 3091 | 2941 | 84.42 | |||
| 4 | A | 1643 | 1563 | 8.00 | |||
| 5 | A | 1601 | 1523 | 2.07 | |||
| 6 | A | 1411 | 1342 | 9.66 | |||
| 7 | A | 1265 | 1203 | 4.02 | |||
| 8 | A | 1200 | 1142 | 12.09 | |||
| 9 | A | 1161 | 1104 | 0.03 | |||
| 10 | A | 1075 | 1022 | 129.82 | |||
| 11 | A | 933 | 888 | 8.39 | |||
| 12 | A | 910 | 866 | 1.54 | |||
| 13 | A | 683 | 649 | 0.14 | |||
| 14 | A | 257 | 244 | 1.00 | |||
| 15 | A | 3197 | 3041 | 34.42 | |||
| 16 | A | 3151 | 2998 | 58.42 | |||
| 17 | A | 3100 | 2949 | 52.47 | |||
| 18 | A | 1597 | 1519 | 0.93 | |||
| 19 | A | 1439 | 1369 | 0.61 | |||
| 20 | A | 1367 | 1301 | 3.43 | |||
| 21 | A | 1228 | 1168 | 1.29 | |||
| 22 | A | 1141 | 1085 | 15.96 | |||
| 23 | A | 1043 | 992 | 18.78 | |||
| 24 | A | 932 | 886 | 11.34 | |||
| 25 | A | 851 | 810 | 37.59 | |||
| 26 | A | 621 | 591 | 6.69 | |||
| 27 | A | 61 | 58 | 25.75 |
| A | B | C |
|---|---|---|
| 0.24431 | 0.23979 | 0.13522 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 1.249 |
| C2 | -0.323 | 0.699 | -0.978 |
| C3 | 0.323 | -0.699 | -0.978 |
| O4 | 0.000 | 1.196 | 0.384 |
| O5 | 0.000 | -1.196 | 0.384 |
| H6 | 0.903 | 0.051 | 1.863 |
| H7 | -0.903 | -0.051 | 1.863 |
| H8 | -1.405 | 0.623 | -1.127 |
| H9 | 1.405 | -0.623 | -1.127 |
| H10 | -0.121 | -1.395 | -1.690 |
| H11 | 0.121 | 1.395 | -1.690 |
| C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.3566 | 2.3566 | 1.4757 | 1.4757 | 1.0927 | 1.0927 | 2.8296 | 2.8296 | 3.2554 | 3.2554 | C2 | 2.3566 | 1.5388 | 1.4860 | 2.3556 | 3.1612 | 2.9951 | 1.0952 | 2.1801 | 2.2203 | 1.0898 | C3 | 2.3566 | 1.5388 | 2.3556 | 1.4860 | 2.9951 | 3.1612 | 2.1801 | 1.0952 | 1.0898 | 2.2203 | O4 | 1.4757 | 1.4860 | 2.3556 | 2.3914 | 2.0764 | 2.1342 | 2.1414 | 2.7504 | 3.3209 | 2.0871 | O5 | 1.4757 | 2.3556 | 1.4860 | 2.3914 | 2.1342 | 2.0764 | 2.7504 | 2.1414 | 2.0871 | 3.3209 | H6 | 1.0927 | 3.1612 | 2.9951 | 2.0764 | 2.1342 | 1.8079 | 3.8197 | 3.1056 | 3.9698 | 3.8780 | H7 | 1.0927 | 2.9951 | 3.1612 | 2.1342 | 2.0764 | 1.8079 | 3.1056 | 3.8197 | 3.8780 | 3.9698 | H8 | 2.8296 | 1.0952 | 2.1801 | 2.1414 | 2.7504 | 3.8197 | 3.1056 | 3.0739 | 2.4573 | 1.8004 | H9 | 2.8296 | 2.1801 | 1.0952 | 2.7504 | 2.1414 | 3.1056 | 3.8197 | 3.0739 | 1.8004 | 2.4573 | H10 | 3.2554 | 2.2203 | 1.0898 | 3.3209 | 2.0871 | 3.9698 | 3.8780 | 2.4573 | 1.8004 | 2.8006 | H11 | 3.2554 | 1.0898 | 2.2203 | 2.0871 | 3.3209 | 3.8780 | 3.9698 | 1.8004 | 2.4573 | 2.8006 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O4 | C2 | 105.447 | C1 | O5 | C3 | 105.447 | |
| C2 | C3 | O5 | 102.283 | C2 | C3 | H9 | 110.592 | |
| C2 | C3 | H10 | 114.185 | C3 | C2 | O4 | 102.283 | |
| C3 | C2 | H8 | 110.592 | C3 | C2 | H11 | 114.185 | |
| O4 | C1 | O5 | 108.245 | O4 | C1 | H6 | 106.945 | |
| O4 | C1 | H7 | 111.528 | O4 | C2 | H8 | 111.214 | |
| O4 | C2 | H11 | 107.241 | O5 | C1 | H6 | 111.528 | |
| O5 | C1 | H7 | 106.945 | O5 | C3 | H9 | 111.214 | |
| O5 | C3 | H10 | 107.241 | H6 | C1 | H7 | 111.649 | |
| H8 | C2 | H11 | 110.966 | H9 | C3 | H10 | 110.966 |