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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 trans | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -134.722154 |
| Energy at 298.15K | -134.730404 |
| Nuclear repulsion energy | 83.119119 |
| 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' | 3663 | 3385 | 0.30 | |||
| 2 | A' | 3236 | 2990 | 46.47 | |||
| 3 | A' | 3177 | 2936 | 33.97 | |||
| 4 | A' | 3152 | 2912 | 25.77 | |||
| 5 | A' | 1747 | 1614 | 34.43 | |||
| 6 | A' | 1585 | 1464 | 1.97 | |||
| 7 | A' | 1567 | 1448 | 0.39 | |||
| 8 | A' | 1496 | 1382 | 12.70 | |||
| 9 | A' | 1457 | 1346 | 14.69 | |||
| 10 | A' | 1205 | 1114 | 10.17 | |||
| 11 | A' | 1137 | 1051 | 32.10 | |||
| 12 | A' | 937 | 866 | 14.18 | |||
| 13 | A' | 896 | 828 | 175.04 | |||
| 14 | A' | 419 | 387 | 8.95 | |||
| 15 | A" | 3758 | 3472 | 1.83 | |||
| 16 | A" | 3242 | 2995 | 69.97 | |||
| 17 | A" | 3215 | 2970 | 2.00 | |||
| 18 | A" | 1573 | 1453 | 7.14 | |||
| 19 | A" | 1449 | 1339 | 0.13 | |||
| 20 | A" | 1335 | 1234 | 0.06 | |||
| 21 | A" | 1046 | 967 | 1.08 | |||
| 22 | A" | 810 | 748 | 0.14 | |||
| 23 | A" | 300 | 277 | 31.34 | |||
| 24 | A" | 259 | 240 | 28.00 |
| A | B | C |
|---|---|---|
| 1.07780 | 0.29389 | 0.26269 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -1.299 | -0.090 | 0.000 |
| C2 | 0.000 | 0.573 | 0.000 |
| C3 | 1.211 | -0.353 | 0.000 |
| H4 | 2.138 | 0.215 | 0.000 |
| H5 | 1.208 | -0.993 | 0.879 |
| H6 | 1.208 | -0.993 | -0.879 |
| H7 | 0.036 | 1.222 | -0.871 |
| H8 | 0.036 | 1.222 | 0.871 |
| H9 | -1.402 | -0.678 | 0.811 |
| H10 | -1.402 | -0.678 | -0.811 |
| N1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4580 | 2.5237 | 3.4505 | 2.8058 | 2.8058 | 2.0642 | 2.0642 | 1.0076 | 1.0076 | C2 | 1.4580 | 1.5247 | 2.1681 | 2.1642 | 2.1642 | 1.0870 | 1.0870 | 2.0466 | 2.0466 | C3 | 2.5237 | 1.5247 | 1.0874 | 1.0873 | 1.0873 | 2.1502 | 2.1502 | 2.7555 | 2.7555 | H4 | 3.4505 | 2.1681 | 1.0874 | 1.7600 | 1.7600 | 2.4889 | 2.4889 | 3.7403 | 3.7403 | H5 | 2.8058 | 2.1642 | 1.0873 | 1.7600 | 1.7585 | 3.0570 | 2.5066 | 2.6297 | 3.1256 | H6 | 2.8058 | 2.1642 | 1.0873 | 1.7600 | 1.7585 | 2.5066 | 3.0570 | 3.1256 | 2.6297 | H7 | 2.0642 | 1.0870 | 2.1502 | 2.4889 | 3.0570 | 2.5066 | 1.7414 | 2.9170 | 2.3838 | H8 | 2.0642 | 1.0870 | 2.1502 | 2.4889 | 2.5066 | 3.0570 | 1.7414 | 2.3838 | 2.9170 | H9 | 1.0076 | 2.0466 | 2.7555 | 3.7403 | 2.6297 | 3.1256 | 2.9170 | 2.3838 | 1.6230 | H10 | 1.0076 | 2.0466 | 2.7555 | 3.7403 | 3.1256 | 2.6297 | 2.3838 | 2.9170 | 1.6230 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | C3 | 115.571 | N1 | C2 | H7 | 107.511 | |
| N1 | C2 | H8 | 107.511 | C2 | N1 | H9 | 110.891 | |
| C2 | N1 | H10 | 110.891 | C2 | C3 | H4 | 111.100 | |
| C2 | C3 | H5 | 110.792 | C2 | C3 | H6 | 110.792 | |
| C3 | C2 | H7 | 109.694 | C3 | C2 | H8 | 109.694 | |
| H4 | C3 | H5 | 108.056 | H4 | C3 | H6 | 108.056 | |
| H5 | C3 | H6 | 107.921 | H7 | C2 | H8 | 106.451 | |
| H9 | N1 | H10 | 107.295 |
Electronic state