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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 | -132.636009 |
| Energy at 298.15K | -132.641509 |
| HF Energy | -132.308867 |
| Nuclear repulsion energy | 70.752129 |
| 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' | 3134 | 3012 | 38.30 | |||
| 2 | A' | 3076 | 2957 | 22.00 | |||
| 3 | A' | 2988 | 2872 | 49.85 | |||
| 4 | A' | 2977 | 2861 | 30.46 | |||
| 5 | A' | 1666 | 1602 | 14.58 | |||
| 6 | A' | 1574 | 1513 | 17.53 | |||
| 7 | A' | 1525 | 1466 | 1.31 | |||
| 8 | A' | 1478 | 1420 | 7.36 | |||
| 9 | A' | 1258 | 1209 | 5.01 | |||
| 10 | A' | 1143 | 1099 | 2.30 | |||
| 11 | A' | 873 | 839 | 8.24 | |||
| 12 | A' | 476 | 458 | 6.29 | |||
| 13 | A" | 3104 | 2983 | 17.92 | |||
| 14 | A" | 1562 | 1502 | 3.24 | |||
| 15 | A" | 1150 | 1105 | 0.07 | |||
| 16 | A" | 1069 | 1027 | 23.36 | |||
| 17 | A" | 700 | 673 | 0.70 | |||
| 18 | A" | 218 | 210 | 7.89 |
| A | B | C |
|---|---|---|
| 1.70550 | 0.33993 | 0.29957 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.103 | -0.448 | 0.000 |
| N2 | 0.000 | 0.575 | 0.000 |
| C3 | 1.211 | 0.134 | 0.000 |
| H4 | -0.730 | -1.489 | 0.000 |
| H5 | -1.722 | -0.281 | 0.891 |
| H6 | -1.722 | -0.281 | -0.891 |
| H7 | 1.486 | -0.933 | 0.000 |
| H8 | 2.040 | 0.844 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5049 | 2.3866 | 1.1051 | 1.0975 | 1.0975 | 2.6341 | 3.3986 | N2 | 1.5049 | 1.2890 | 2.1892 | 2.1192 | 2.1192 | 2.1170 | 2.0577 | C3 | 2.3866 | 1.2890 | 2.5304 | 3.0932 | 3.0932 | 1.1016 | 1.0912 | H4 | 1.1051 | 2.1892 | 2.5304 | 1.7987 | 1.7987 | 2.2850 | 3.6216 | H5 | 1.0975 | 2.1192 | 3.0932 | 1.7987 | 1.7823 | 3.3922 | 4.0261 | H6 | 1.0975 | 2.1192 | 3.0932 | 1.7987 | 1.7823 | 3.3922 | 4.0261 | H7 | 2.6341 | 2.1170 | 1.1016 | 2.2850 | 3.3922 | 3.3922 | 1.8609 | H8 | 3.3986 | 2.0577 | 1.0912 | 3.6216 | 4.0261 | 4.0261 | 1.8609 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 117.141 | N2 | C1 | H4 | 113.131 | |
| N2 | C1 | H5 | 108.018 | N2 | C1 | H6 | 108.018 | |
| N2 | C3 | H7 | 124.450 | N2 | C3 | H8 | 119.424 | |
| H4 | C1 | H5 | 109.492 | H4 | C1 | H6 | 109.492 | |
| H5 | C1 | H6 | 108.581 | H7 | C3 | H8 | 116.125 |