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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -230.470182 |
| Energy at 298.15K | -230.477443 |
| Nuclear repulsion energy | 175.135966 |
| 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 | 3334 | 3098 | 8.93 | |||
| 2 | A1 | 3126 | 2904 | 12.69 | |||
| 3 | A1 | 1782 | 1655 | 0.22 | |||
| 4 | A1 | 1616 | 1502 | 0.88 | |||
| 5 | A1 | 1486 | 1380 | 6.74 | |||
| 6 | A1 | 1172 | 1089 | 1.25 | |||
| 7 | A1 | 1041 | 968 | 15.91 | |||
| 8 | A1 | 990 | 920 | 17.93 | |||
| 9 | A1 | 789 | 733 | 7.10 | |||
| 10 | A2 | 3152 | 2928 | 0.00 | |||
| 11 | A2 | 1295 | 1203 | 0.00 | |||
| 12 | A2 | 1123 | 1043 | 0.00 | |||
| 13 | A2 | 993 | 923 | 0.00 | |||
| 14 | A2 | 397 | 369 | 0.00 | |||
| 15 | B1 | 3154 | 2931 | 109.48 | |||
| 16 | B1 | 1256 | 1167 | 1.16 | |||
| 17 | B1 | 1090 | 1013 | 27.09 | |||
| 18 | B1 | 717 | 666 | 41.14 | |||
| 19 | B1 | 86 | 80 | 9.30 | |||
| 20 | B2 | 3308 | 3074 | 3.92 | |||
| 21 | B2 | 3120 | 2899 | 142.48 | |||
| 22 | B2 | 1604 | 1491 | 1.38 | |||
| 23 | B2 | 1451 | 1348 | 2.11 | |||
| 24 | B2 | 1397 | 1298 | 0.10 | |||
| 25 | B2 | 1232 | 1144 | 120.00 | |||
| 26 | B2 | 967 | 899 | 0.03 | |||
| 27 | B2 | 848 | 788 | 1.43 |
| A | B | C |
|---|---|---|
| 0.27156 | 0.26591 | 0.14143 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 1.177 |
| C2 | 0.000 | 1.163 | 0.374 |
| C3 | 0.000 | 0.661 | -1.041 |
| C4 | 0.000 | -0.661 | -1.041 |
| C5 | 0.000 | -1.163 | 0.374 |
| H6 | 0.883 | 1.765 | 0.599 |
| H7 | -0.883 | 1.765 | 0.599 |
| H8 | -0.883 | -1.765 | 0.599 |
| H9 | 0.883 | -1.765 | 0.599 |
| H10 | 0.000 | 1.309 | -1.903 |
| H11 | 0.000 | -1.309 | -1.903 |
| O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4128 | 2.3143 | 2.3143 | 1.4128 | 2.0562 | 2.0562 | 2.0562 | 2.0562 | 3.3465 | 3.3465 | C2 | 1.4128 | 1.5020 | 2.3084 | 2.3257 | 1.0919 | 1.0919 | 3.0663 | 3.0663 | 2.2822 | 3.3608 | C3 | 2.3143 | 1.5020 | 1.3212 | 2.3084 | 2.1657 | 2.1657 | 3.0585 | 3.0585 | 1.0784 | 2.1496 | C4 | 2.3143 | 2.3084 | 1.3212 | 1.5020 | 3.0585 | 3.0585 | 2.1657 | 2.1657 | 2.1496 | 1.0784 | C5 | 1.4128 | 2.3257 | 2.3084 | 1.5020 | 3.0663 | 3.0663 | 1.0919 | 1.0919 | 3.3608 | 2.2822 | H6 | 2.0562 | 1.0919 | 2.1657 | 3.0585 | 3.0663 | 1.7652 | 3.9469 | 3.5301 | 2.6926 | 4.0607 | H7 | 2.0562 | 1.0919 | 2.1657 | 3.0585 | 3.0663 | 1.7652 | 3.5301 | 3.9469 | 2.6926 | 4.0607 | H8 | 2.0562 | 3.0663 | 3.0585 | 2.1657 | 1.0919 | 3.9469 | 3.5301 | 1.7652 | 4.0607 | 2.6926 | H9 | 2.0562 | 3.0663 | 3.0585 | 2.1657 | 1.0919 | 3.5301 | 3.9469 | 1.7652 | 4.0607 | 2.6926 | H10 | 3.3465 | 2.2822 | 1.0784 | 2.1496 | 3.3608 | 2.6926 | 2.6926 | 4.0607 | 4.0607 | 2.6173 | H11 | 3.3465 | 3.3608 | 2.1496 | 1.0784 | 2.2822 | 4.0607 | 4.0607 | 2.6926 | 2.6926 | 2.6173 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 105.074 | O1 | C2 | H6 | 109.687 | |
| O1 | C2 | H7 | 109.687 | O1 | C5 | C4 | 105.074 | |
| O1 | C5 | H8 | 109.687 | O1 | C5 | H9 | 109.687 | |
| C2 | O1 | C5 | 110.782 | C2 | C3 | C4 | 109.535 | |
| C2 | C3 | H10 | 123.528 | C3 | C2 | H6 | 112.250 | |
| C3 | C2 | H7 | 112.250 | C3 | C4 | C5 | 109.535 | |
| C3 | C4 | H11 | 126.937 | C4 | C3 | H10 | 126.937 | |
| C4 | C5 | H8 | 112.250 | C4 | C5 | H9 | 112.250 | |
| C5 | C4 | H11 | 123.528 | H6 | C2 | H7 | 107.859 | |
| H8 | C5 | H9 | 107.859 |