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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -133.549467 |
| Energy at 298.15K | -133.555000 |
| HF Energy | -133.070924 |
| Nuclear repulsion energy | 71.681213 |
| 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' | 3195 | 3057 | 30.81 | |||
| 2 | A' | 3127 | 2992 | 30.83 | |||
| 3 | A' | 3055 | 2923 | 43.98 | |||
| 4 | A' | 3026 | 2895 | 39.98 | |||
| 5 | A' | 1757 | 1681 | 15.47 | |||
| 6 | A' | 1512 | 1447 | 15.69 | |||
| 7 | A' | 1485 | 1420 | 2.15 | |||
| 8 | A' | 1446 | 1384 | 2.61 | |||
| 9 | A' | 1254 | 1200 | 17.53 | |||
| 10 | A' | 1126 | 1077 | 0.82 | |||
| 11 | A' | 999 | 956 | 10.33 | |||
| 12 | A' | 492 | 471 | 5.00 | |||
| 13 | A" | 3151 | 3014 | 18.99 | |||
| 14 | A" | 1483 | 1419 | 3.45 | |||
| 15 | A" | 1146 | 1096 | 1.37 | |||
| 16 | A" | 1058 | 1012 | 17.13 | |||
| 17 | A" | 702 | 671 | 0.75 | |||
| 18 | A" | 210 | 201 | 6.27 |
| A | B | C |
|---|---|---|
| 1.70995 | 0.35544 | 0.31158 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.076 | -0.416 | 0.000 |
| N2 | 0.000 | 0.571 | 0.000 |
| C3 | 1.189 | 0.107 | 0.000 |
| H4 | -0.717 | -1.467 | 0.000 |
| H5 | -1.712 | -0.253 | 0.888 |
| H6 | -1.712 | -0.253 | -0.888 |
| H7 | 1.427 | -0.977 | 0.000 |
| H8 | 2.037 | 0.808 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4606 | 2.3248 | 1.1105 | 1.1045 | 1.1045 | 2.5649 | 3.3456 | N2 | 1.4606 | 1.2761 | 2.1606 | 2.0973 | 2.0973 | 2.1050 | 2.0511 | C3 | 2.3248 | 1.2761 | 2.4718 | 3.0549 | 3.0549 | 1.1096 | 1.1003 | H4 | 1.1105 | 2.1606 | 2.4718 | 1.8036 | 1.8036 | 2.1990 | 3.5722 | H5 | 1.1045 | 2.0973 | 3.0549 | 1.8036 | 1.7769 | 3.3411 | 3.9963 | H6 | 1.1045 | 2.0973 | 3.0549 | 1.8036 | 1.7769 | 3.3411 | 3.9963 | H7 | 2.5649 | 2.1050 | 1.1096 | 2.1990 | 3.3411 | 3.3411 | 1.8859 | H8 | 3.3456 | 2.0511 | 1.1003 | 3.5722 | 3.9963 | 3.9963 | 1.8859 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 116.145 | N2 | C1 | H4 | 113.654 | |
| N2 | C1 | H5 | 108.904 | N2 | C1 | H6 | 108.904 | |
| N2 | C3 | H7 | 123.699 | N2 | C3 | H8 | 119.142 | |
| H4 | C1 | H5 | 109.037 | H4 | C1 | H6 | 109.037 | |
| H5 | C1 | H6 | 107.101 | H7 | C3 | H8 | 117.159 |