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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -134.704903 |
| Energy at 298.15K | -134.713180 |
| Nuclear repulsion energy | 84.553975 |
| 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' | 3690 | 3386 | ||||
| 2 | A' | 3252 | 2984 | ||||
| 3 | A' | 3203 | 2939 | ||||
| 4 | A' | 3097 | 2842 | ||||
| 5 | A' | 1607 | 1475 | ||||
| 6 | A' | 1588 | 1457 | ||||
| 7 | A' | 1557 | 1428 | ||||
| 8 | A' | 1337 | 1226 | ||||
| 9 | A' | 1259 | 1155 | ||||
| 10 | A' | 995 | 913 | ||||
| 11 | A' | 837 | 768 | ||||
| 12 | A' | 403 | 370 | ||||
| 13 | A' | 284 | 260 | ||||
| 14 | A" | 3251 | 2983 | ||||
| 15 | A" | 3202 | 2938 | ||||
| 16 | A" | 3092 | 2837 | ||||
| 17 | A" | 1603 | 1471 | ||||
| 18 | A" | 1573 | 1444 | ||||
| 19 | A" | 1562 | 1433 | ||||
| 20 | A" | 1524 | 1398 | ||||
| 21 | A" | 1246 | 1144 | ||||
| 22 | A" | 1157 | 1061 | ||||
| 23 | A" | 1082 | 993 | ||||
| 24 | A" | 240 | 220 |
| A | B | C |
|---|---|---|
| 1.16325 | 0.31437 | 0.27730 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.027 | 0.585 | 0.000 |
| H2 | -0.787 | 1.178 | 0.000 |
| C3 | 0.027 | -0.223 | 1.205 |
| C4 | 0.027 | -0.223 | -1.205 |
| H5 | -0.794 | -0.945 | 1.256 |
| H6 | -0.794 | -0.945 | -1.256 |
| H7 | 0.959 | -0.778 | 1.264 |
| H8 | 0.959 | -0.778 | -1.264 |
| H9 | -0.030 | 0.423 | 2.076 |
| H10 | -0.030 | 0.423 | -2.076 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0072 | 1.4510 | 1.4510 | 2.1437 | 2.1437 | 2.0793 | 2.0793 | 2.0831 | 2.0831 | H2 | 1.0072 | 2.0192 | 2.0192 | 2.4671 | 2.4671 | 2.9107 | 2.9107 | 2.3352 | 2.3352 | C3 | 1.4510 | 2.0192 | 2.4109 | 1.0950 | 2.6940 | 1.0867 | 2.6969 | 1.0851 | 3.3447 | C4 | 1.4510 | 2.0192 | 2.4109 | 2.6940 | 1.0950 | 2.6969 | 1.0867 | 3.3447 | 1.0851 | H5 | 2.1437 | 2.4671 | 1.0950 | 2.6940 | 2.5130 | 1.7611 | 3.0744 | 1.7683 | 3.6825 | H6 | 2.1437 | 2.4671 | 2.6940 | 1.0950 | 2.5130 | 3.0744 | 1.7611 | 3.6825 | 1.7683 | H7 | 2.0793 | 2.9107 | 1.0867 | 2.6969 | 1.7611 | 3.0744 | 2.5270 | 1.7551 | 3.6841 | H8 | 2.0793 | 2.9107 | 2.6969 | 1.0867 | 3.0744 | 1.7611 | 2.5270 | 3.6841 | 1.7551 | H9 | 2.0831 | 2.3352 | 1.0851 | 3.3447 | 1.7683 | 3.6825 | 1.7551 | 3.6841 | 4.1519 | H10 | 2.0831 | 2.3352 | 3.3447 | 1.0851 | 3.6825 | 1.7683 | 3.6841 | 1.7551 | 4.1519 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 113.963 | N1 | C3 | H7 | 109.204 | |
| N1 | C3 | H9 | 109.601 | N1 | C4 | H6 | 113.963 | |
| N1 | C4 | H8 | 109.204 | N1 | C4 | H10 | 109.601 | |
| H2 | N1 | C3 | 109.117 | H2 | N1 | C4 | 109.117 | |
| C3 | N1 | C4 | 112.355 | H5 | C3 | H7 | 107.646 | |
| H5 | C3 | H9 | 108.407 | H6 | C4 | H8 | 107.646 | |
| H6 | C4 | H10 | 108.407 | H7 | C3 | H9 | 107.834 | |
| H8 | C4 | H10 | 107.834 |