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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 | -134.772576 |
| Energy at 298.15K | -134.780798 |
| HF Energy | -134.277403 |
| Nuclear repulsion energy | 84.207542 |
| 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' | 3571 | 3393 | 0.10 | |||
| 2 | A' | 3167 | 3010 | 36.85 | |||
| 3 | A' | 3114 | 2959 | 55.44 | |||
| 4 | A' | 2998 | 2849 | 126.57 | |||
| 5 | A' | 1542 | 1466 | 1.84 | |||
| 6 | A' | 1517 | 1441 | 11.16 | |||
| 7 | A' | 1487 | 1413 | 1.16 | |||
| 8 | A' | 1290 | 1225 | 0.66 | |||
| 9 | A' | 1212 | 1152 | 9.84 | |||
| 10 | A' | 971 | 922 | 1.40 | |||
| 11 | A' | 837 | 795 | 111.11 | |||
| 12 | A' | 392 | 373 | 3.96 | |||
| 13 | A' | 281 | 267 | 2.56 | |||
| 14 | A" | 3167 | 3009 | 20.29 | |||
| 15 | A" | 3116 | 2961 | 20.12 | |||
| 16 | A" | 2997 | 2847 | 43.90 | |||
| 17 | A" | 1537 | 1460 | 11.07 | |||
| 18 | A" | 1504 | 1429 | 4.28 | |||
| 19 | A" | 1489 | 1415 | 5.44 | |||
| 20 | A" | 1458 | 1385 | 0.67 | |||
| 21 | A" | 1200 | 1141 | 28.04 | |||
| 22 | A" | 1117 | 1062 | 0.26 | |||
| 23 | A" | 1043 | 991 | 6.64 | |||
| 24 | A" | 228 | 217 | 0.14 |
| A | B | C |
|---|---|---|
| 1.13679 | 0.31465 | 0.27684 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.028 | 0.598 | 0.000 |
| H2 | -0.815 | 1.162 | 0.000 |
| C3 | 0.028 | -0.225 | 1.203 |
| C4 | 0.028 | -0.225 | -1.203 |
| H5 | -0.792 | -0.963 | 1.238 |
| H6 | -0.792 | -0.963 | -1.238 |
| H7 | 0.973 | -0.774 | 1.260 |
| H8 | 0.973 | -0.774 | -1.260 |
| H9 | -0.041 | 0.415 | 2.086 |
| H10 | -0.041 | 0.415 | -2.086 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0147 | 1.4579 | 1.4579 | 2.1547 | 2.1547 | 2.0888 | 2.0888 | 2.0956 | 2.0956 | H2 | 1.0147 | 2.0208 | 2.0208 | 2.4596 | 2.4596 | 2.9214 | 2.9214 | 2.3475 | 2.3475 | C3 | 1.4579 | 2.0208 | 2.4067 | 1.1038 | 2.6793 | 1.0943 | 2.6949 | 1.0929 | 3.3523 | C4 | 1.4579 | 2.0208 | 2.4067 | 2.6793 | 1.1038 | 2.6949 | 1.0943 | 3.3523 | 1.0929 | H5 | 2.1547 | 2.4596 | 1.1038 | 2.6793 | 2.4764 | 1.7751 | 3.0646 | 1.7839 | 3.6765 | H6 | 2.1547 | 2.4596 | 2.6793 | 1.1038 | 2.4764 | 3.0646 | 1.7751 | 3.6765 | 1.7839 | H7 | 2.0888 | 2.9214 | 1.0943 | 2.6949 | 1.7751 | 3.0646 | 2.5200 | 1.7679 | 3.6934 | H8 | 2.0888 | 2.9214 | 2.6949 | 1.0943 | 3.0646 | 1.7751 | 2.5200 | 3.6934 | 1.7679 | H9 | 2.0956 | 2.3475 | 1.0929 | 3.3523 | 1.7839 | 3.6765 | 1.7679 | 3.6934 | 4.1730 | H10 | 2.0956 | 2.3475 | 3.3523 | 1.0929 | 3.6765 | 1.7839 | 3.6934 | 1.7679 | 4.1730 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 113.799 | N1 | C3 | H7 | 109.026 | |
| N1 | C3 | H9 | 109.657 | N1 | C4 | H6 | 113.799 | |
| N1 | C4 | H8 | 109.026 | N1 | C4 | H10 | 109.657 | |
| H2 | N1 | C3 | 108.287 | H2 | N1 | C4 | 108.287 | |
| C3 | N1 | C4 | 111.261 | H5 | C3 | H7 | 107.716 | |
| H5 | C3 | H9 | 108.603 | H6 | C4 | H8 | 107.716 | |
| H6 | C4 | H10 | 108.603 | H7 | C3 | H9 | 107.863 | |
| H8 | C4 | H10 | 107.863 |