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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 | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -207.223556 |
| Energy at 298.15K | -207.229630 |
| HF Energy | -206.812245 |
| Nuclear repulsion energy | 119.943529 |
| 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 | 3708 | 3527 | 29.09 | |||
| 2 | A | 3569 | 3395 | 35.40 | |||
| 3 | A | 3208 | 3052 | 5.80 | |||
| 4 | A | 3164 | 3010 | 12.09 | |||
| 5 | A | 3097 | 2946 | 5.31 | |||
| 6 | A | 1744 | 1659 | 200.19 | |||
| 7 | A | 1703 | 1620 | 30.19 | |||
| 8 | A | 1591 | 1514 | 8.84 | |||
| 9 | A | 1576 | 1499 | 16.66 | |||
| 10 | A | 1461 | 1390 | 23.18 | |||
| 11 | A | 1348 | 1282 | 182.61 | |||
| 12 | A | 1150 | 1094 | 0.36 | |||
| 13 | A | 1113 | 1058 | 7.88 | |||
| 14 | A | 1014 | 964 | 15.55 | |||
| 15 | A | 812 | 773 | 2.35 | |||
| 16 | A | 661 | 628 | 45.16 | |||
| 17 | A | 546 | 519 | 10.76 | |||
| 18 | A | 541 | 514 | 42.88 | |||
| 19 | A | 420 | 400 | 2.62 | |||
| 20 | A | 386 | 367 | 268.58 | |||
| 21 | A | 112 | 106 | 0.01 |
| A | B | C |
|---|---|---|
| 0.34385 | 0.30658 | 0.16722 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.394 | -0.251 | 0.000 |
| C2 | -0.088 | 0.154 | -0.000 |
| N3 | -0.950 | -0.927 | -0.000 |
| O4 | -0.483 | 1.341 | -0.000 |
| H5 | 1.990 | 0.662 | -0.000 |
| H6 | 1.629 | -0.843 | 0.891 |
| H7 | 1.629 | -0.844 | -0.890 |
| H8 | -1.947 | -0.752 | 0.000 |
| H9 | -0.621 | -1.882 | -0.000 |
| C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5366 | 2.4391 | 2.4611 | 1.0906 | 1.0951 | 1.0951 | 3.3781 | 2.5919 | C2 | 1.5366 | 1.3823 | 1.2503 | 2.1394 | 2.1768 | 2.1768 | 2.0677 | 2.1045 | N3 | 2.4391 | 1.3823 | 2.3149 | 3.3417 | 2.7300 | 2.7296 | 1.0124 | 1.0099 | O4 | 2.4611 | 1.2503 | 2.3149 | 2.5645 | 3.1661 | 3.1664 | 2.5536 | 3.2252 | H5 | 1.0906 | 2.1394 | 3.3417 | 2.5645 | 1.7860 | 1.7860 | 4.1831 | 3.6453 | H6 | 1.0951 | 2.1768 | 2.7300 | 3.1661 | 1.7860 | 1.7813 | 3.6867 | 2.6338 | H7 | 1.0951 | 2.1768 | 2.7296 | 3.1664 | 1.7860 | 1.7813 | 3.6866 | 2.6331 | H8 | 3.3781 | 2.0677 | 1.0124 | 2.5536 | 4.1831 | 3.6867 | 3.6866 | 1.7421 | H9 | 2.5919 | 2.1045 | 1.0099 | 3.2252 | 3.6453 | 2.6338 | 2.6331 | 1.7421 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 113.254 | C1 | C2 | O4 | 123.706 | |
| C2 | C1 | H5 | 107.835 | C2 | C1 | H6 | 110.486 | |
| C2 | C1 | H7 | 110.487 | C2 | N3 | H8 | 118.595 | |
| C2 | N3 | H9 | 122.446 | N3 | C2 | O4 | 123.040 | |
| H5 | C1 | H6 | 109.591 | H5 | C1 | H7 | 109.590 | |
| H6 | C1 | H7 | 108.838 | H8 | N3 | H9 | 118.958 |