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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 | -134.695948 |
| Energy at 298.15K | -134.704194 |
| HF Energy | -134.237910 |
| Nuclear repulsion energy | 84.080274 |
| 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' | 3558 | 3339 | 0.43 | |||
| 2 | A' | 3186 | 2990 | 36.81 | |||
| 3 | A' | 3138 | 2945 | 53.06 | |||
| 4 | A' | 3030 | 2844 | 110.22 | |||
| 5 | A' | 1577 | 1480 | 1.29 | |||
| 6 | A' | 1559 | 1463 | 10.76 | |||
| 7 | A' | 1526 | 1432 | 0.74 | |||
| 8 | A' | 1312 | 1232 | 1.03 | |||
| 9 | A' | 1234 | 1158 | 9.25 | |||
| 10 | A' | 980 | 920 | 1.10 | |||
| 11 | A' | 841 | 789 | 122.80 | |||
| 12 | A' | 403 | 378 | 5.58 | |||
| 13 | A' | 283 | 266 | 3.00 | |||
| 14 | A" | 3185 | 2990 | 21.47 | |||
| 15 | A" | 3138 | 2946 | 20.70 | |||
| 16 | A" | 3027 | 2841 | 34.94 | |||
| 17 | A" | 1573 | 1476 | 11.90 | |||
| 18 | A" | 1545 | 1450 | 3.51 | |||
| 19 | A" | 1537 | 1442 | 7.47 | |||
| 20 | A" | 1495 | 1403 | 0.60 | |||
| 21 | A" | 1221 | 1146 | 27.55 | |||
| 22 | A" | 1132 | 1062 | 0.55 | |||
| 23 | A" | 1061 | 995 | 8.97 | |||
| 24 | A" | 241 | 226 | 0.17 |
| A | B | C |
|---|---|---|
| 1.14109 | 0.31246 | 0.27529 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.028 | 0.593 | 0.000 |
| H2 | -0.806 | 1.175 | 0.000 |
| C3 | 0.028 | -0.225 | 1.208 |
| C4 | 0.028 | -0.225 | -1.208 |
| H5 | -0.795 | -0.959 | 1.253 |
| H6 | -0.795 | -0.959 | -1.253 |
| H7 | 0.972 | -0.776 | 1.264 |
| H8 | 0.972 | -0.776 | -1.264 |
| H9 | -0.036 | 0.423 | 2.086 |
| H10 | -0.036 | 0.423 | -2.086 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0171 | 1.4592 | 1.4592 | 2.1577 | 2.1577 | 2.0892 | 2.0892 | 2.0943 | 2.0943 | H2 | 1.0171 | 2.0289 | 2.0289 | 2.4751 | 2.4751 | 2.9272 | 2.9272 | 2.3477 | 2.3477 | C3 | 1.4592 | 2.0289 | 2.4168 | 1.1036 | 2.6969 | 1.0947 | 2.7037 | 1.0934 | 3.3587 | C4 | 1.4592 | 2.0289 | 2.4168 | 2.6969 | 1.1036 | 2.7037 | 1.0947 | 3.3587 | 1.0934 | H5 | 2.1577 | 2.4751 | 1.1036 | 2.6969 | 2.5055 | 1.7762 | 3.0807 | 1.7842 | 3.6931 | H6 | 2.1577 | 2.4751 | 2.6969 | 1.1036 | 2.5055 | 3.0807 | 1.7762 | 3.6931 | 1.7842 | H7 | 2.0892 | 2.9272 | 1.0947 | 2.7037 | 1.7762 | 3.0807 | 2.5287 | 1.7694 | 3.6991 | H8 | 2.0892 | 2.9272 | 2.7037 | 1.0947 | 3.0807 | 1.7762 | 2.5287 | 3.6991 | 1.7694 | H9 | 2.0943 | 2.3477 | 1.0934 | 3.3587 | 1.7842 | 3.6931 | 1.7694 | 3.6991 | 4.1730 | H10 | 2.0943 | 2.3477 | 3.3587 | 1.0934 | 3.6931 | 1.7842 | 3.6991 | 1.7694 | 4.1730 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 113.973 | N1 | C3 | H7 | 108.940 | |
| N1 | C3 | H9 | 109.426 | N1 | C4 | H6 | 113.973 | |
| N1 | C4 | H8 | 108.940 | N1 | C4 | H10 | 109.426 | |
| H2 | N1 | C3 | 108.717 | H2 | N1 | C4 | 108.717 | |
| C3 | N1 | C4 | 111.814 | H5 | C3 | H7 | 107.799 | |
| H5 | C3 | H9 | 108.606 | H6 | C4 | H8 | 107.799 | |
| H6 | C4 | H10 | 108.606 | H7 | C3 | H9 | 107.923 | |
| H8 | C4 | H10 | 107.923 |