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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 | C1 | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -208.514103 |
| Energy at 298.15K | -208.520006 |
| HF Energy | -207.975310 |
| Nuclear repulsion energy | 122.018809 |
| 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 | 3846 | 3561 | 43.21 | |||
| 2 | A | 3720 | 3444 | 45.24 | |||
| 3 | A | 3287 | 3043 | 5.67 | |||
| 4 | A | 3233 | 2993 | 12.10 | |||
| 5 | A | 3162 | 2927 | 5.47 | |||
| 6 | A | 1916 | 1774 | 346.55 | |||
| 7 | A | 1719 | 1591 | 118.52 | |||
| 8 | A | 1573 | 1456 | 8.93 | |||
| 9 | A | 1566 | 1450 | 8.98 | |||
| 10 | A | 1504 | 1392 | 91.33 | |||
| 11 | A | 1424 | 1318 | 100.17 | |||
| 12 | A | 1195 | 1106 | 0.52 | |||
| 13 | A | 1121 | 1038 | 7.18 | |||
| 14 | A | 1039 | 962 | 8.70 | |||
| 15 | A | 897 | 831 | 1.03 | |||
| 16 | A | 666 | 617 | 26.17 | |||
| 17 | A | 579 | 536 | 22.88 | |||
| 18 | A | 533 | 493 | 13.38 | |||
| 19 | A | 434 | 402 | 5.30 | |||
| 20 | A | 290 | 269 | 289.24 | |||
| 21 | A | 45 | 41 | 0.60 |
| A | B | C |
|---|---|---|
| 0.36245 | 0.31226 | 0.17335 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.365 | -0.301 | -0.000 |
| C2 | 0.077 | 0.151 | -0.006 |
| N3 | 0.996 | -0.859 | -0.044 |
| O4 | 0.404 | 1.319 | 0.008 |
| H5 | -2.001 | 0.561 | -0.175 |
| H6 | -1.545 | -1.053 | -0.767 |
| H7 | -1.616 | -0.736 | 0.968 |
| H8 | 1.956 | -0.605 | 0.105 |
| H9 | 0.733 | -1.806 | 0.153 |
| C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5117 | 2.4265 | 2.3988 | 1.0849 | 1.0894 | 1.0907 | 3.3370 | 2.5865 | C2 | 1.5117 | 1.3661 | 1.2125 | 2.1244 | 2.1597 | 2.1456 | 2.0286 | 2.0705 | N3 | 2.4265 | 1.3661 | 2.2575 | 3.3182 | 2.6492 | 2.8041 | 1.0045 | 1.0027 | O4 | 2.3988 | 1.2125 | 2.2575 | 2.5277 | 3.1666 | 3.0377 | 2.4741 | 3.1457 | H5 | 1.0849 | 2.1244 | 3.3182 | 2.5277 | 1.7785 | 1.7710 | 4.1344 | 3.6305 | H6 | 1.0894 | 2.1597 | 2.6492 | 3.1666 | 1.7785 | 1.7654 | 3.6363 | 2.5696 | H7 | 1.0907 | 2.1456 | 2.8041 | 3.0377 | 1.7710 | 1.7654 | 3.6776 | 2.7069 | H8 | 3.3370 | 2.0286 | 1.0045 | 2.4741 | 4.1344 | 3.6363 | 3.6776 | 1.7152 | H9 | 2.5865 | 2.0705 | 1.0027 | 3.1457 | 3.6305 | 2.5696 | 2.7069 | 1.7152 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 114.856 | C1 | C2 | O4 | 123.047 | |
| C2 | C1 | H5 | 108.681 | C2 | C1 | H6 | 111.219 | |
| C2 | C1 | H7 | 110.014 | C2 | N3 | H8 | 116.861 | |
| C2 | N3 | H9 | 121.106 | N3 | C2 | O4 | 122.092 | |
| H5 | C1 | H6 | 109.768 | H5 | C1 | H7 | 108.979 | |
| H6 | C1 | H7 | 108.152 | H8 | N3 | H9 | 117.410 |