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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 | -208.323019 |
| Energy at 298.15K | -208.328992 |
| HF Energy | -207.917006 |
| Nuclear repulsion energy | 118.722538 |
| 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 | 3759 | 3628 | 35.53 | |||
| 2 | A | 3600 | 3476 | 48.95 | |||
| 3 | A | 3160 | 3050 | 15.17 | |||
| 4 | A | 3142 | 3033 | 22.40 | |||
| 5 | A | 3040 | 2934 | 12.98 | |||
| 6 | A | 1700 | 1641 | 203.75 | |||
| 7 | A | 1642 | 1585 | 142.44 | |||
| 8 | A | 1533 | 1480 | 18.86 | |||
| 9 | A | 1516 | 1463 | 13.73 | |||
| 10 | A | 1460 | 1409 | 34.42 | |||
| 11 | A | 1363 | 1316 | 195.16 | |||
| 12 | A | 1139 | 1099 | 1.55 | |||
| 13 | A | 1097 | 1059 | 6.10 | |||
| 14 | A | 1015 | 979 | 17.86 | |||
| 15 | A | 836 | 807 | 1.45 | |||
| 16 | A | 662 | 639 | 97.16 | |||
| 17 | A | 539 | 520 | 102.86 | |||
| 18 | A | 521 | 503 | 20.67 | |||
| 19 | A | 445 | 430 | 190.61 | |||
| 20 | A | 425 | 410 | 3.88 | |||
| 21 | A | 38 | 37 | 2.32 |
| A | B | C |
|---|---|---|
| 0.34016 | 0.29764 | 0.16369 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.397 | -0.316 | 0.001 |
| C2 | 0.073 | 0.143 | -0.007 |
| N3 | 1.023 | -0.883 | 0.000 |
| O4 | 0.414 | 1.369 | 0.000 |
| H5 | -1.964 | 0.293 | -0.721 |
| H6 | -1.505 | -1.383 | -0.257 |
| H7 | -1.825 | -0.143 | 1.003 |
| H8 | 2.008 | -0.635 | 0.021 |
| H9 | 0.761 | -1.862 | -0.011 |
| C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5402 | 2.4856 | 2.4739 | 1.1011 | 1.1026 | 1.1033 | 3.4202 | 2.6555 | C2 | 1.5402 | 1.3981 | 1.2725 | 2.1633 | 2.2089 | 2.1689 | 2.0857 | 2.1202 | N3 | 2.4856 | 1.3981 | 2.3326 | 3.2896 | 2.5892 | 3.1083 | 1.0163 | 1.0135 | O4 | 2.4739 | 1.2725 | 2.3326 | 2.7078 | 3.3645 | 2.8821 | 2.5602 | 3.2497 | H5 | 1.1011 | 2.1633 | 3.2896 | 2.7078 | 1.7983 | 1.7839 | 4.1455 | 3.5463 | H6 | 1.1026 | 2.2089 | 2.5892 | 3.3645 | 1.7983 | 1.7957 | 3.6023 | 2.3296 | H7 | 1.1033 | 2.1689 | 3.1083 | 2.8821 | 1.7839 | 1.7957 | 3.9871 | 3.2667 | H8 | 3.4202 | 2.0857 | 1.0163 | 2.5602 | 4.1455 | 3.6023 | 3.9871 | 1.7497 | H9 | 2.6555 | 2.1202 | 1.0135 | 3.2497 | 3.5463 | 2.3296 | 3.2667 | 1.7497 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 115.453 | C1 | C2 | O4 | 122.891 | |
| C2 | C1 | H5 | 108.841 | C2 | C1 | H6 | 112.348 | |
| C2 | C1 | H7 | 109.146 | C2 | N3 | H8 | 118.644 | |
| C2 | N3 | H9 | 122.271 | N3 | C2 | O4 | 121.648 | |
| H5 | C1 | H6 | 109.386 | H5 | C1 | H7 | 108.041 | |
| H6 | C1 | H7 | 108.985 | H8 | N3 | H9 | 119.084 |