| |
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 | -133.790589 |
| Energy at 298.15K | -133.798805 |
| Nuclear repulsion energy | 83.090964 |
| 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' | 3505 | 3300 | ||||
| 2 | A' | 3160 | 2974 | ||||
| 3 | A' | 3119 | 2936 | ||||
| 4 | A' | 3009 | 2833 | ||||
| 5 | A' | 1631 | 1535 | ||||
| 6 | A' | 1605 | 1511 | ||||
| 7 | A' | 1550 | 1459 | ||||
| 8 | A' | 1312 | 1235 | ||||
| 9 | A' | 1235 | 1163 | ||||
| 10 | A' | 944 | 889 | ||||
| 11 | A' | 747 | 703 | ||||
| 12 | A' | 391 | 368 | ||||
| 13 | A' | 266 | 250 | ||||
| 14 | A" | 3158 | 2973 | ||||
| 15 | A" | 3116 | 2933 | ||||
| 16 | A" | 3004 | 2827 | ||||
| 17 | A" | 1624 | 1529 | ||||
| 18 | A" | 1595 | 1501 | ||||
| 19 | A" | 1563 | 1471 | ||||
| 20 | A" | 1524 | 1435 | ||||
| 21 | A" | 1178 | 1109 | ||||
| 22 | A" | 1133 | 1066 | ||||
| 23 | A" | 1067 | 1005 | ||||
| 24 | A" | 255 | 240 |
| A | B | C |
|---|---|---|
| 1.12672 | 0.30186 | 0.26567 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.026 | 0.593 | 0.000 |
| H2 | -0.761 | 1.242 | 0.000 |
| C3 | 0.026 | -0.230 | 1.235 |
| C4 | 0.026 | -0.230 | -1.235 |
| H5 | -0.812 | -0.946 | 1.297 |
| H6 | -0.812 | -0.946 | -1.297 |
| H7 | 0.959 | -0.799 | 1.272 |
| H8 | 0.959 | -0.799 | -1.272 |
| H9 | -0.010 | 0.429 | 2.106 |
| H10 | -0.010 | 0.429 | -2.106 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0195 | 1.4841 | 1.4841 | 2.1801 | 2.1801 | 2.1043 | 2.1043 | 2.1124 | 2.1124 | H2 | 1.0195 | 2.0760 | 2.0760 | 2.5436 | 2.5436 | 2.9567 | 2.9567 | 2.3790 | 2.3790 | C3 | 1.4841 | 2.0760 | 2.4691 | 1.1032 | 2.7609 | 1.0938 | 2.7344 | 1.0931 | 3.4049 | C4 | 1.4841 | 2.0760 | 2.4691 | 2.7609 | 1.1032 | 2.7344 | 1.0938 | 3.4049 | 1.0931 | H5 | 2.1801 | 2.5436 | 1.1032 | 2.7609 | 2.5943 | 1.7769 | 3.1236 | 1.7853 | 3.7567 | H6 | 2.1801 | 2.5436 | 2.7609 | 1.1032 | 2.5943 | 3.1236 | 1.7769 | 3.7567 | 1.7853 | H7 | 2.1043 | 2.9567 | 1.0938 | 2.7344 | 1.7769 | 3.1236 | 2.5438 | 1.7725 | 3.7222 | H8 | 2.1043 | 2.9567 | 2.7344 | 1.0938 | 3.1236 | 1.7769 | 2.5438 | 3.7222 | 1.7725 | H9 | 2.1124 | 2.3790 | 1.0931 | 3.4049 | 1.7853 | 3.7567 | 1.7725 | 3.7222 | 4.2115 | H10 | 2.1124 | 2.3790 | 3.4049 | 1.0931 | 3.7567 | 1.7853 | 3.7222 | 1.7725 | 4.2115 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 114.031 | N1 | C3 | H7 | 108.486 | |
| N1 | C3 | H9 | 109.165 | N1 | C4 | H6 | 114.031 | |
| N1 | C4 | H8 | 108.486 | N1 | C4 | H10 | 109.165 | |
| H2 | N1 | C3 | 110.659 | H2 | N1 | C4 | 110.659 | |
| C3 | N1 | C4 | 112.581 | H5 | C3 | H7 | 107.955 | |
| H5 | C3 | H9 | 108.757 | H6 | C4 | H8 | 107.955 | |
| H6 | C4 | H10 | 108.757 | H7 | C3 | H9 | 108.301 | |
| H8 | C4 | H10 | 108.301 |