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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 | -208.586462 |
| Energy at 298.15K | -208.592385 |
| HF Energy | -207.974403 |
| Nuclear repulsion energy | 121.540340 |
| 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 | 3768 | 3537 | 35.17 | |||
| 2 | A | 3647 | 3423 | 38.31 | |||
| 3 | A | 3238 | 3040 | 4.45 | |||
| 4 | A | 3184 | 2988 | 9.63 | |||
| 5 | A | 3112 | 2921 | 5.09 | |||
| 6 | A | 1892 | 1776 | 307.54 | |||
| 7 | A | 1685 | 1582 | 113.07 | |||
| 8 | A | 1541 | 1447 | 9.86 | |||
| 9 | A | 1538 | 1443 | 9.59 | |||
| 10 | A | 1469 | 1379 | 98.55 | |||
| 11 | A | 1397 | 1311 | 86.51 | |||
| 12 | A | 1178 | 1106 | 0.37 | |||
| 13 | A | 1095 | 1028 | 6.27 | |||
| 14 | A | 1018 | 955 | 7.34 | |||
| 15 | A | 883 | 829 | 1.32 | |||
| 16 | A | 646 | 606 | 30.79 | |||
| 17 | A | 569 | 534 | 21.39 | |||
| 18 | A | 520 | 488 | 31.78 | |||
| 19 | A | 429 | 403 | 11.48 | |||
| 20 | A | 351 | 330 | 266.70 | |||
| 21 | A | 43 | 40 | 0.23 |
| A | B | C |
|---|---|---|
| 0.35960 | 0.30993 | 0.17215 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.370 | -0.300 | -0.000 |
| C2 | 0.076 | 0.151 | 0.002 |
| N3 | 0.999 | -0.865 | -0.056 |
| O4 | 0.407 | 1.323 | 0.009 |
| H5 | -2.008 | 0.583 | -0.005 |
| H6 | -1.579 | -0.912 | -0.883 |
| H7 | -1.589 | -0.901 | 0.889 |
| H8 | 1.959 | -0.600 | 0.111 |
| H9 | 0.735 | -1.803 | 0.206 |
| C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5155 | 2.4362 | 2.4073 | 1.0893 | 1.0942 | 1.0952 | 3.3447 | 2.5948 | C2 | 1.5155 | 1.3741 | 1.2174 | 2.1287 | 2.1576 | 2.1608 | 2.0303 | 2.0722 | N3 | 2.4362 | 1.3741 | 2.2677 | 3.3380 | 2.7080 | 2.7555 | 1.0100 | 1.0084 | O4 | 2.4073 | 1.2174 | 2.2677 | 2.5265 | 3.1204 | 3.1158 | 2.4735 | 3.1489 | H5 | 1.0893 | 2.1287 | 3.3380 | 2.5265 | 1.7855 | 1.7824 | 4.1416 | 3.6416 | H6 | 1.0942 | 2.1576 | 2.7080 | 3.1204 | 1.7855 | 1.7719 | 3.6887 | 2.7087 | H7 | 1.0952 | 2.1608 | 2.7555 | 3.1158 | 1.7824 | 1.7719 | 3.6448 | 2.5850 | H8 | 3.3447 | 2.0303 | 1.0100 | 2.4735 | 4.1416 | 3.6887 | 3.6448 | 1.7179 | H9 | 2.5948 | 2.0722 | 1.0084 | 3.1489 | 3.6416 | 2.7087 | 2.5850 | 1.7179 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 114.851 | C1 | C2 | O4 | 123.119 | |
| C2 | C1 | H5 | 108.508 | C2 | C1 | H6 | 110.494 | |
| C2 | C1 | H7 | 110.694 | C2 | N3 | H8 | 115.934 | |
| C2 | N3 | H9 | 120.083 | N3 | C2 | O4 | 121.986 | |
| H5 | C1 | H6 | 109.716 | H5 | C1 | H7 | 109.361 | |
| H6 | C1 | H7 | 108.057 | H8 | N3 | H9 | 116.674 |