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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 | C1 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -153.957837 |
| Energy at 298.15K | -153.962866 |
| HF Energy | -153.481723 |
| Nuclear repulsion energy | 74.527725 |
| 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 | 3833 | 3676 | 62.31 | |||
| 2 | A | 3188 | 3057 | 42.99 | |||
| 3 | A | 3170 | 3040 | 3.19 | |||
| 4 | A | 3123 | 2995 | 14.30 | |||
| 5 | A | 3030 | 2906 | 26.82 | |||
| 6 | A | 1480 | 1420 | 2.52 | |||
| 7 | A | 1460 | 1400 | 11.75 | |||
| 8 | A | 1448 | 1388 | 16.99 | |||
| 9 | A | 1374 | 1318 | 0.09 | |||
| 10 | A | 1276 | 1223 | 99.21 | |||
| 11 | A | 1199 | 1150 | 69.88 | |||
| 12 | A | 1068 | 1024 | 20.48 | |||
| 13 | A | 1024 | 982 | 4.58 | |||
| 14 | A | 931 | 892 | 15.51 | |||
| 15 | A | 637 | 610 | 15.27 | |||
| 16 | A | 410 | 394 | 9.14 | |||
| 17 | A | 388 | 372 | 117.00 | |||
| 18 | A | 192 | 184 | 4.28 |
| A | B | C |
|---|---|---|
| 1.49505 | 0.31396 | 0.27481 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.089 | 0.519 | -0.112 |
| C2 | 1.230 | -0.169 | 0.013 |
| O3 | -1.169 | -0.344 | 0.024 |
| H4 | -0.230 | 1.532 | 0.280 |
| H5 | 1.289 | -1.015 | -0.689 |
| H6 | 2.045 | 0.534 | -0.213 |
| H7 | 1.391 | -0.568 | 1.033 |
| H8 | -1.985 | 0.172 | -0.007 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4924 | 1.3888 | 1.0958 | 2.1409 | 2.1364 | 2.1637 | 1.9300 | C2 | 1.4924 | 2.4050 | 2.2571 | 1.1014 | 1.0999 | 1.1071 | 3.2328 | O3 | 1.3888 | 2.4050 | 2.1136 | 2.6452 | 3.3400 | 2.7605 | 0.9666 | H4 | 1.0958 | 2.2571 | 2.1136 | 3.1199 | 2.5326 | 2.7573 | 2.2381 | H5 | 2.1409 | 1.1014 | 2.6452 | 3.1199 | 1.7886 | 1.7823 | 3.5487 | H6 | 2.1364 | 1.0999 | 3.3400 | 2.5326 | 1.7886 | 1.7876 | 4.0512 | H7 | 2.1637 | 1.1071 | 2.7605 | 2.7573 | 1.7823 | 1.7876 | 3.6089 | H8 | 1.9300 | 3.2328 | 0.9666 | 2.2381 | 3.5487 | 4.0512 | 3.6089 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.352 | C1 | C2 | H6 | 110.078 | |
| C1 | C2 | H7 | 111.829 | C1 | O3 | H8 | 108.722 | |
| C2 | C1 | O3 | 113.120 | C2 | C1 | H4 | 120.630 | |
| O3 | C1 | H4 | 116.080 | H5 | C2 | H6 | 108.686 | |
| H5 | C2 | H7 | 107.612 | H6 | C2 | H7 | 108.185 |