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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 | -134.916172 |
| Energy at 298.15K | -134.924386 |
| HF Energy | -134.292695 |
| Nuclear repulsion energy | 84.751509 |
| 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' | 3582 | 3401 | 1.07 | |||
| 2 | A' | 3169 | 3009 | 24.90 | |||
| 3 | A' | 3121 | 2963 | 42.64 | |||
| 4 | A' | 3013 | 2860 | 121.48 | |||
| 5 | A' | 1548 | 1470 | 2.43 | |||
| 6 | A' | 1526 | 1449 | 12.53 | |||
| 7 | A' | 1482 | 1407 | 0.44 | |||
| 8 | A' | 1281 | 1217 | 0.15 | |||
| 9 | A' | 1206 | 1145 | 9.03 | |||
| 10 | A' | 972 | 923 | 3.09 | |||
| 11 | A' | 809 | 769 | 108.32 | |||
| 12 | A' | 388 | 368 | 4.99 | |||
| 13 | A' | 275 | 261 | 2.16 | |||
| 14 | A" | 3169 | 3008 | 20.75 | |||
| 15 | A" | 3124 | 2966 | 16.88 | |||
| 16 | A" | 3013 | 2861 | 38.67 | |||
| 17 | A" | 1542 | 1464 | 10.60 | |||
| 18 | A" | 1514 | 1437 | 4.95 | |||
| 19 | A" | 1486 | 1410 | 4.31 | |||
| 20 | A" | 1453 | 1379 | 1.69 | |||
| 21 | A" | 1205 | 1144 | 28.91 | |||
| 22 | A" | 1118 | 1062 | 0.27 | |||
| 23 | A" | 1040 | 987 | 7.45 | |||
| 24 | A" | 234 | 222 | 0.09 |
| A | B | C |
|---|---|---|
| 1.15280 | 0.31855 | 0.28003 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.027 | 0.587 | 0.000 |
| H2 | -0.785 | 1.184 | 0.000 |
| C3 | 0.027 | -0.223 | 1.197 |
| C4 | 0.027 | -0.223 | -1.197 |
| H5 | -0.791 | -0.950 | 1.243 |
| H6 | -0.791 | -0.950 | -1.243 |
| H7 | 0.960 | -0.775 | 1.250 |
| H8 | 0.960 | -0.775 | -1.250 |
| H9 | -0.030 | 0.415 | 2.072 |
| H10 | -0.030 | 0.415 | -2.072 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0078 | 1.4451 | 1.4451 | 2.1394 | 2.1394 | 2.0712 | 2.0712 | 2.0800 | 2.0800 | H2 | 1.0078 | 2.0178 | 2.0178 | 2.4700 | 2.4700 | 2.9067 | 2.9067 | 2.3359 | 2.3359 | C3 | 1.4451 | 2.0178 | 2.3937 | 1.0953 | 2.6744 | 1.0861 | 2.6766 | 1.0843 | 3.3310 | C4 | 1.4451 | 2.0178 | 2.3937 | 2.6744 | 1.0953 | 2.6766 | 1.0861 | 3.3310 | 1.0843 | H5 | 2.1394 | 2.4700 | 1.0953 | 2.6744 | 2.4868 | 1.7603 | 3.0522 | 1.7687 | 3.6652 | H6 | 2.1394 | 2.4700 | 2.6744 | 1.0953 | 2.4868 | 3.0522 | 1.7603 | 3.6652 | 1.7687 | H7 | 2.0712 | 2.9067 | 1.0861 | 2.6766 | 1.7603 | 3.0522 | 2.5001 | 1.7527 | 3.6651 | H8 | 2.0712 | 2.9067 | 2.6766 | 1.0861 | 3.0522 | 1.7603 | 2.5001 | 3.6651 | 1.7527 | H9 | 2.0800 | 2.3359 | 1.0843 | 3.3310 | 1.7687 | 3.6652 | 1.7527 | 3.6651 | 4.1442 | H10 | 2.0800 | 2.3359 | 3.3310 | 1.0843 | 3.6652 | 1.7687 | 3.6651 | 1.7527 | 4.1442 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 114.032 | N1 | C3 | H7 | 108.995 | |
| N1 | C3 | H9 | 109.820 | N1 | C4 | H6 | 114.032 | |
| N1 | C4 | H8 | 108.995 | N1 | C4 | H10 | 109.820 | |
| H2 | N1 | C3 | 109.396 | H2 | N1 | C4 | 109.396 | |
| C3 | N1 | C4 | 111.827 | H5 | C3 | H7 | 107.597 | |
| H5 | C3 | H9 | 108.483 | H6 | C4 | H8 | 107.597 | |
| H6 | C4 | H10 | 108.483 | H7 | C3 | H9 | 107.712 | |
| H8 | C4 | H10 | 107.712 |