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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -303.025015 |
| Energy at 298.15K | -303.035174 |
| HF Energy | -302.037668 |
| Nuclear repulsion energy | 247.405927 |
| 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 | 3579 | 3441 | ||||
| 2 | A | 3190 | 3067 | ||||
| 3 | A | 3138 | 3017 | ||||
| 4 | A | 3053 | 2936 | ||||
| 5 | A | 1792 | 1723 | ||||
| 6 | A | 1562 | 1502 | ||||
| 7 | A | 1535 | 1476 | ||||
| 8 | A | 1506 | 1448 | ||||
| 9 | A | 1485 | 1428 | ||||
| 10 | A | 1219 | 1173 | ||||
| 11 | A | 1192 | 1146 | ||||
| 12 | A | 1158 | 1114 | ||||
| 13 | A | 931 | 896 | ||||
| 14 | A | 584 | 561 | ||||
| 15 | A | 459 | 441 | ||||
| 16 | A | 228 | 219 | ||||
| 17 | A | 198 | 190 | ||||
| 18 | A | 106 | 102 | ||||
| 19 | B | 3576 | 3439 | ||||
| 20 | B | 3190 | 3067 | ||||
| 21 | B | 3138 | 3017 | ||||
| 22 | B | 3053 | 2935 | ||||
| 23 | B | 1587 | 1526 | ||||
| 24 | B | 1549 | 1489 | ||||
| 25 | B | 1530 | 1471 | ||||
| 26 | B | 1488 | 1430 | ||||
| 27 | B | 1289 | 1240 | ||||
| 28 | B | 1176 | 1131 | ||||
| 29 | B | 1162 | 1118 | ||||
| 30 | B | 1065 | 1024 | ||||
| 31 | B | 757 | 728 | ||||
| 32 | B | 741 | 713 | ||||
| 33 | B | 509 | 490 | ||||
| 34 | B | 324 | 311 | ||||
| 35 | B | 126 | 121 | ||||
| 36 | B | 115 | 111 |
| A | B | C |
|---|---|---|
| 0.32114 | 0.07257 | 0.06083 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.090 |
| O2 | 0.000 | 0.000 | 1.323 |
| N3 | 0.000 | 1.162 | -0.677 |
| N4 | 0.000 | -1.162 | -0.677 |
| C5 | -0.265 | 2.416 | 0.023 |
| C6 | 0.265 | -2.416 | 0.023 |
| H7 | -0.465 | 1.069 | -1.575 |
| H8 | 0.465 | -1.069 | -1.575 |
| H9 | -0.073 | 3.246 | -0.665 |
| H10 | 0.073 | -3.246 | -0.665 |
| H11 | 0.417 | 2.489 | 0.874 |
| H12 | -0.417 | -2.489 | 0.874 |
| H13 | -1.295 | 2.486 | 0.402 |
| H14 | 1.295 | -2.486 | 0.402 |
| C1 | O2 | N3 | N4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.2334 | 1.3923 | 1.3923 | 2.4315 | 2.4315 | 2.0328 | 2.0328 | 3.3337 | 3.3337 | 2.6426 | 2.6426 | 2.8208 | 2.8208 | O2 | 1.2334 | 2.3131 | 2.3131 | 2.7566 | 2.7566 | 3.1243 | 3.1243 | 3.8076 | 3.8076 | 2.5635 | 2.5635 | 2.9511 | 2.9511 | N3 | 1.3923 | 2.3131 | 2.3245 | 1.4600 | 3.6557 | 1.0165 | 2.4498 | 2.0853 | 4.4091 | 2.0826 | 3.9886 | 2.1433 | 4.0191 | N4 | 1.3923 | 2.3131 | 2.3245 | 3.6557 | 1.4600 | 2.4498 | 1.0165 | 4.4091 | 2.0853 | 3.9886 | 2.0826 | 4.0191 | 2.1433 | C5 | 2.4315 | 2.7566 | 1.4600 | 3.6557 | 4.8612 | 2.1000 | 3.9028 | 1.0952 | 5.7139 | 1.0925 | 4.9808 | 1.1000 | 5.1587 | C6 | 2.4315 | 2.7566 | 3.6557 | 1.4600 | 4.8612 | 3.9028 | 2.1000 | 5.7139 | 1.0952 | 4.9808 | 1.0925 | 5.1587 | 1.1000 | H7 | 2.0328 | 3.1243 | 1.0165 | 2.4498 | 2.1000 | 3.9028 | 2.3313 | 2.3925 | 4.4426 | 2.9653 | 4.3195 | 2.5705 | 4.4326 | H8 | 2.0328 | 3.1243 | 2.4498 | 1.0165 | 3.9028 | 2.1000 | 2.3313 | 4.4426 | 2.3925 | 4.3195 | 2.9653 | 4.4326 | 2.5705 | H9 | 3.3337 | 3.8076 | 2.0853 | 4.4091 | 1.0952 | 5.7139 | 2.3925 | 4.4426 | 6.4940 | 1.7834 | 5.9482 | 1.7918 | 5.9893 | H10 | 3.3337 | 3.8076 | 4.4091 | 2.0853 | 5.7139 | 1.0952 | 4.4426 | 2.3925 | 6.4940 | 5.9482 | 1.7834 | 5.9893 | 1.7918 | H11 | 2.6426 | 2.5635 | 2.0826 | 3.9886 | 1.0925 | 4.9808 | 2.9653 | 4.3195 | 1.7834 | 5.9482 | 5.0475 | 1.7756 | 5.0745 | H12 | 2.6426 | 2.5635 | 3.9886 | 2.0826 | 4.9808 | 1.0925 | 4.3195 | 2.9653 | 5.9482 | 1.7834 | 5.0475 | 5.0745 | 1.7756 | H13 | 2.8208 | 2.9511 | 2.1433 | 4.0191 | 1.1000 | 5.1587 | 2.5705 | 4.4326 | 1.7918 | 5.9893 | 1.7756 | 5.0745 | 5.6070 | H14 | 2.8208 | 2.9511 | 4.0191 | 2.1433 | 5.1587 | 1.1000 | 4.4326 | 2.5705 | 5.9893 | 1.7918 | 5.0745 | 1.7756 | 5.6070 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N3 | C5 | 116.948 | C1 | N3 | H7 | 114.205 | |
| C1 | N4 | C6 | 116.948 | C1 | N4 | H8 | 114.205 | |
| O2 | C1 | N3 | 123.405 | O2 | C1 | N4 | 123.405 | |
| N3 | C1 | N4 | 113.189 | N3 | C5 | H9 | 108.547 | |
| N3 | C5 | H11 | 108.495 | N3 | C5 | H13 | 112.949 | |
| N4 | C6 | H10 | 108.547 | N4 | C6 | H12 | 108.495 | |
| N4 | C6 | H14 | 112.949 | C5 | N3 | H7 | 114.805 | |
| C6 | N4 | H8 | 114.805 | H9 | C5 | H11 | 109.207 | |
| H9 | C5 | H13 | 109.416 | H10 | C6 | H12 | 109.207 | |
| H10 | C6 | H14 | 109.416 | H11 | C5 | H13 | 108.169 | |
| H12 | C6 | H14 | 108.169 |