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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 | -134.737667 |
| Energy at 298.15K | -134.745927 |
| HF Energy | -134.251259 |
| Nuclear repulsion energy | 84.428595 |
| 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' | 3611 | 3374 | 0.15 | |||
| 2 | A' | 3230 | 3018 | 36.21 | |||
| 3 | A' | 3174 | 2966 | 57.85 | |||
| 4 | A' | 3056 | 2855 | 110.79 | |||
| 5 | A' | 1582 | 1478 | 0.60 | |||
| 6 | A' | 1561 | 1459 | 8.70 | |||
| 7 | A' | 1523 | 1423 | 0.48 | |||
| 8 | A' | 1309 | 1223 | 0.69 | |||
| 9 | A' | 1232 | 1151 | 8.88 | |||
| 10 | A' | 981 | 917 | 1.24 | |||
| 11 | A' | 829 | 775 | 122.44 | |||
| 12 | A' | 398 | 372 | 5.18 | |||
| 13 | A' | 287 | 268 | 2.70 | |||
| 14 | A" | 3229 | 3017 | 19.59 | |||
| 15 | A" | 3175 | 2967 | 18.60 | |||
| 16 | A" | 3053 | 2853 | 42.58 | |||
| 17 | A" | 1576 | 1472 | 8.66 | |||
| 18 | A" | 1546 | 1445 | 6.53 | |||
| 19 | A" | 1518 | 1419 | 8.32 | |||
| 20 | A" | 1490 | 1392 | 1.68 | |||
| 21 | A" | 1219 | 1139 | 29.47 | |||
| 22 | A" | 1135 | 1061 | 0.48 | |||
| 23 | A" | 1059 | 990 | 8.43 | |||
| 24 | A" | 245 | 229 | 0.17 |
| A | B | C |
|---|---|---|
| 1.14863 | 0.31525 | 0.27749 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.028 | 0.592 | 0.000 |
| H2 | -0.804 | 1.172 | 0.000 |
| C3 | 0.028 | -0.224 | 1.203 |
| C4 | 0.028 | -0.224 | -1.203 |
| H5 | -0.788 | -0.959 | 1.246 |
| H6 | -0.788 | -0.959 | -1.246 |
| H7 | 0.967 | -0.771 | 1.260 |
| H8 | 0.967 | -0.771 | -1.260 |
| H9 | -0.040 | 0.417 | 2.079 |
| H10 | -0.040 | 0.417 | -2.079 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0132 | 1.4541 | 1.4541 | 2.1502 | 2.1502 | 2.0810 | 2.0810 | 2.0874 | 2.0874 | H2 | 1.0132 | 2.0216 | 2.0216 | 2.4680 | 2.4680 | 2.9154 | 2.9154 | 2.3400 | 2.3400 | C3 | 1.4541 | 2.0216 | 2.4061 | 1.0981 | 2.6835 | 1.0890 | 2.6922 | 1.0874 | 3.3446 | C4 | 1.4541 | 2.0216 | 2.4061 | 2.6835 | 1.0981 | 2.6922 | 1.0890 | 3.3446 | 1.0874 | H5 | 2.1502 | 2.4680 | 1.0981 | 2.6835 | 2.4917 | 1.7650 | 3.0648 | 1.7734 | 3.6749 | H6 | 2.1502 | 2.4680 | 2.6835 | 1.0981 | 2.4917 | 3.0648 | 1.7650 | 3.6749 | 1.7734 | H7 | 2.0810 | 2.9154 | 1.0890 | 2.6922 | 1.7650 | 3.0648 | 2.5195 | 1.7598 | 3.6841 | H8 | 2.0810 | 2.9154 | 2.6922 | 1.0890 | 3.0648 | 1.7650 | 2.5195 | 3.6841 | 1.7598 | H9 | 2.0874 | 2.3400 | 1.0874 | 3.3446 | 1.7734 | 3.6749 | 1.7598 | 3.6841 | 4.1578 | H10 | 2.0874 | 2.3400 | 3.3446 | 1.0874 | 3.6749 | 1.7734 | 3.6841 | 1.7598 | 4.1578 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 114.079 | N1 | C3 | H7 | 108.985 | |
| N1 | C3 | H9 | 109.593 | N1 | C4 | H6 | 114.079 | |
| N1 | C4 | H8 | 108.985 | N1 | C4 | H10 | 109.593 | |
| H2 | N1 | C3 | 108.727 | H2 | N1 | C4 | 108.727 | |
| C3 | N1 | C4 | 111.653 | H5 | C3 | H7 | 107.607 | |
| H5 | C3 | H9 | 108.474 | H6 | C4 | H8 | 107.607 | |
| H6 | C4 | H10 | 108.474 | H7 | C3 | H9 | 107.919 | |
| H8 | C4 | H10 | 107.919 |
Electronic state