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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 | -134.773082 |
| Energy at 298.15K | -134.781293 |
| HF Energy | -134.254699 |
| Nuclear repulsion energy |
| 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' | 3599 | 3403 | 0.05 | |||
| 2 | A' | 3186 | 3012 | 39.93 | |||
| 3 | A' | 3134 | 2963 | 53.81 | |||
| 4 | A' | 3025 | 2860 | 142.44 | |||
| 5 | A' | 1564 | 1479 | 1.81 | |||
| 6 | A' | 1544 | 1460 | 8.49 | |||
| 7 | A' | 1514 | 1431 | 0.86 | |||
| 8 | A' | 1300 | 1229 | 0.90 | |||
| 9 | A' | 1223 | 1156 | 11.98 | |||
| 10 | A' | 963 | 911 | 2.65 | |||
| 11 | A' | 819 | 775 | 123.52 | |||
| 12 | A' | 395 | 373 | 5.01 | |||
| 13 | A' | 276 | 260 | 2.87 | |||
| 14 | A" | 3185 | 3011 | 24.26 | |||
| 15 | A" | 3135 | 2963 | 22.31 | |||
| 16 | A" | 3022 | 2857 | 49.38 | |||
| 17 | A" | 1560 | 1475 | 12.79 | |||
| 18 | A" | 1531 | 1448 | 3.26 | |||
| 19 | A" | 1521 | 1438 | 9.51 | |||
| 20 | A" | 1484 | 1403 | 0.95 | |||
| 21 | A" | 1208 | 1142 | 30.13 | |||
| 22 | A" | 1127 | 1065 | 0.27 | |||
| 23 | A" | 1053 | 995 | 7.24 | |||
| 24 | A" | 230 | 217 | 0.13 |
| A | B | C |
|---|---|---|
| 1.14880 | 0.31084 | 0.27408 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.027 | 0.588 | 0.000 |
| H2 | -0.786 | 1.194 | 0.000 |
| C3 | 0.027 | -0.225 | 1.213 |
| C4 | 0.027 | -0.225 | -1.213 |
| H5 | -0.801 | -0.948 | 1.260 |
| H6 | -0.801 | -0.948 | -1.260 |
| H7 | 0.964 | -0.783 | 1.265 |
| H8 | 0.964 | -0.783 | -1.265 |
| H9 | -0.028 | 0.426 | 2.086 |
| H10 | -0.028 | 0.426 | -2.086 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0139 | 1.4605 | 1.4605 | 2.1525 | 2.1525 | 2.0874 | 2.0874 | 2.0934 | 2.0934 | H2 | 1.0139 | 2.0361 | 2.0361 | 2.4847 | 2.4847 | 2.9275 | 2.9275 | 2.3491 | 2.3491 | C3 | 1.4605 | 2.0361 | 2.4267 | 1.1005 | 2.7070 | 1.0917 | 2.7073 | 1.0902 | 3.3637 | C4 | 1.4605 | 2.0361 | 2.4267 | 2.7070 | 1.1005 | 2.7073 | 1.0917 | 3.3637 | 1.0902 | H5 | 2.1525 | 2.4847 | 1.1005 | 2.7070 | 2.5206 | 1.7729 | 3.0852 | 1.7797 | 3.6994 | H6 | 2.1525 | 2.4847 | 2.7070 | 1.1005 | 2.5206 | 3.0852 | 1.7729 | 3.6994 | 1.7797 | H7 | 2.0874 | 2.9275 | 1.0917 | 2.7073 | 1.7729 | 3.0852 | 2.5292 | 1.7664 | 3.6978 | H8 | 2.0874 | 2.9275 | 2.7073 | 1.0917 | 3.0852 | 1.7729 | 2.5292 | 3.6978 | 1.7664 | H9 | 2.0934 | 2.3491 | 1.0902 | 3.3637 | 1.7797 | 3.6994 | 1.7664 | 3.6978 | 4.1728 | H10 | 2.0934 | 2.3491 | 3.3637 | 1.0902 | 3.6994 | 1.7797 | 3.6978 | 1.7664 | 4.1728 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 113.639 | N1 | C3 | H7 | 108.890 | |
| N1 | C3 | H9 | 109.459 | N1 | C4 | H6 | 113.639 | |
| N1 | C4 | H8 | 108.890 | N1 | C4 | H10 | 109.459 | |
| H2 | N1 | C3 | 109.421 | H2 | N1 | C4 | 109.421 | |
| C3 | N1 | C4 | 112.355 | H5 | C3 | H7 | 107.942 | |
| H5 | C3 | H9 | 108.657 | H6 | C4 | H8 | 107.942 | |
| H6 | C4 | H10 | 108.657 | H7 | C3 | H9 | 108.107 | |
| H8 | C4 | H10 | 108.107 |