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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -134.795780 |
| Energy at 298.15K | -134.804013 |
| HF Energy | -134.258708 |
| Nuclear repulsion energy | 84.350560 |
| 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' | 3591 | 3392 | 1.18 | |||
| 2 | A' | 3198 | 3020 | 24.26 | |||
| 3 | A' | 3145 | 2971 | 42.44 | |||
| 4 | A' | 3035 | 2867 | 85.56 | |||
| 5 | A' | 1551 | 1465 | 1.49 | |||
| 6 | A' | 1532 | 1447 | 11.16 | |||
| 7 | A' | 1494 | 1411 | 0.40 | |||
| 8 | A' | 1291 | 1220 | 0.44 | |||
| 9 | A' | 1214 | 1146 | 6.97 | |||
| 10 | A' | 974 | 920 | 1.41 | |||
| 11 | A' | 817 | 772 | 107.75 | |||
| 12 | A' | 391 | 369 | 5.26 | |||
| 13 | A' | 284 | 269 | 2.26 | |||
| 14 | A" | 3197 | 3020 | 13.91 | |||
| 15 | A" | 3147 | 2973 | 14.22 | |||
| 16 | A" | 3034 | 2866 | 37.18 | |||
| 17 | A" | 1545 | 1460 | 9.09 | |||
| 18 | A" | 1517 | 1433 | 4.93 | |||
| 19 | A" | 1489 | 1407 | 5.23 | |||
| 20 | A" | 1463 | 1382 | 1.35 | |||
| 21 | A" | 1203 | 1137 | 26.57 | |||
| 22 | A" | 1119 | 1057 | 0.22 | |||
| 23 | A" | 1047 | 989 | 8.97 | |||
| 24 | A" | 242 | 229 | 0.12 |
| A | B | C |
|---|---|---|
| 1.14030 | 0.31579 | 0.27761 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.027 | 0.589 | 0.000 |
| H2 | -0.790 | 1.186 | 0.000 |
| C3 | 0.027 | -0.223 | 1.202 |
| C4 | 0.027 | -0.223 | -1.202 |
| H5 | -0.794 | -0.956 | 1.255 |
| H6 | -0.794 | -0.956 | -1.255 |
| H7 | 0.966 | -0.779 | 1.258 |
| H8 | 0.966 | -0.779 | -1.258 |
| H9 | -0.031 | 0.420 | 2.081 |
| H10 | -0.031 | 0.420 | -2.081 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0116 | 1.4512 | 1.4512 | 2.1532 | 2.1532 | 2.0826 | 2.0826 | 2.0885 | 2.0885 | H2 | 1.0116 | 2.0245 | 2.0245 | 2.4823 | 2.4823 | 2.9201 | 2.9201 | 2.3434 | 2.3434 | C3 | 1.4512 | 2.0245 | 2.4044 | 1.1013 | 2.6921 | 1.0925 | 2.6917 | 1.0908 | 3.3461 | C4 | 1.4512 | 2.0245 | 2.4044 | 2.6921 | 1.1013 | 2.6917 | 1.0925 | 3.3461 | 1.0908 | H5 | 2.1532 | 2.4823 | 1.1013 | 2.6921 | 2.5098 | 1.7687 | 3.0732 | 1.7770 | 3.6882 | H6 | 2.1532 | 2.4823 | 2.6921 | 1.1013 | 2.5098 | 3.0732 | 1.7687 | 3.6882 | 1.7770 | H7 | 2.0826 | 2.9201 | 1.0925 | 2.6917 | 1.7687 | 3.0732 | 2.5168 | 1.7632 | 3.6855 | H8 | 2.0826 | 2.9201 | 2.6917 | 1.0925 | 3.0732 | 1.7687 | 2.5168 | 3.6855 | 1.7632 | H9 | 2.0885 | 2.3434 | 1.0908 | 3.3461 | 1.7770 | 3.6882 | 1.7632 | 3.6855 | 4.1616 | H10 | 2.0885 | 2.3434 | 3.3461 | 1.0908 | 3.6882 | 1.7770 | 3.6855 | 1.7632 | 4.1616 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 114.344 | N1 | C3 | H7 | 109.102 | |
| N1 | C3 | H9 | 109.679 | N1 | C4 | H6 | 114.344 | |
| N1 | C4 | H8 | 109.102 | N1 | C4 | H10 | 109.679 | |
| H2 | N1 | C3 | 109.277 | H2 | N1 | C4 | 109.277 | |
| C3 | N1 | C4 | 111.880 | H5 | C3 | H7 | 107.455 | |
| H5 | C3 | H9 | 108.322 | H6 | C4 | H8 | 107.455 | |
| H6 | C4 | H10 | 108.322 | H7 | C3 | H9 | 107.723 | |
| H8 | C4 | H10 | 107.723 |