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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 | -134.904268 |
| Energy at 298.15K | -134.912463 |
| HF Energy | -134.292446 |
| Nuclear repulsion energy | 84.347922 |
| 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' | 3563 | 3354 | 0.09 | |||
| 2 | A' | 3132 | 2948 | 34.07 | |||
| 3 | A' | 3085 | 2904 | 50.00 | |||
| 4 | A' | 2984 | 2809 | 121.46 | |||
| 5 | A' | 1539 | 1448 | 2.10 | |||
| 6 | A' | 1519 | 1430 | 10.65 | |||
| 7 | A' | 1486 | 1398 | 0.48 | |||
| 8 | A' | 1288 | 1212 | 0.35 | |||
| 9 | A' | 1212 | 1141 | 10.63 | |||
| 10 | A' | 965 | 908 | 2.00 | |||
| 11 | A' | 817 | 769 | 103.19 | |||
| 12 | A' | 389 | 366 | 4.58 | |||
| 13 | A' | 270 | 254 | 2.24 | |||
| 14 | A" | 3131 | 2947 | 23.97 | |||
| 15 | A" | 3086 | 2904 | 19.99 | |||
| 16 | A" | 2982 | 2806 | 37.92 | |||
| 17 | A" | 1538 | 1448 | 11.67 | |||
| 18 | A" | 1508 | 1419 | 2.92 | |||
| 19 | A" | 1497 | 1409 | 4.62 | |||
| 20 | A" | 1457 | 1371 | 2.21 | |||
| 21 | A" | 1198 | 1128 | 28.91 | |||
| 22 | A" | 1115 | 1049 | 0.14 | |||
| 23 | A" | 1042 | 981 | 6.67 | |||
| 24 | A" | 223 | 210 | 0.09 |
| A | B | C |
|---|---|---|
| 1.14645 | 0.31464 | 0.27695 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.027 | 0.587 | 0.000 |
| H2 | -0.784 | 1.187 | 0.000 |
| C3 | 0.027 | -0.223 | 1.205 |
| C4 | 0.027 | -0.223 | -1.205 |
| H5 | -0.797 | -0.950 | 1.255 |
| H6 | -0.797 | -0.950 | -1.255 |
| H7 | 0.963 | -0.781 | 1.264 |
| H8 | 0.963 | -0.781 | -1.264 |
| H9 | -0.030 | 0.421 | 2.082 |
| H10 | -0.030 | 0.421 | -2.082 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0092 | 1.4521 | 1.4521 | 2.1488 | 2.1488 | 2.0844 | 2.0844 | 2.0898 | 2.0898 | H2 | 1.0092 | 2.0247 | 2.0247 | 2.4789 | 2.4789 | 2.9195 | 2.9195 | 2.3439 | 2.3439 | C3 | 1.4521 | 2.0247 | 2.4106 | 1.0999 | 2.6949 | 1.0911 | 2.6990 | 1.0893 | 3.3506 | C4 | 1.4521 | 2.0247 | 2.4106 | 2.6949 | 1.0999 | 2.6990 | 1.0911 | 3.3506 | 1.0893 | H5 | 2.1488 | 2.4789 | 1.0999 | 2.6949 | 2.5109 | 1.7673 | 3.0775 | 1.7752 | 3.6890 | H6 | 2.1488 | 2.4789 | 2.6949 | 1.0999 | 2.5109 | 3.0775 | 1.7673 | 3.6890 | 1.7752 | H7 | 2.0844 | 2.9195 | 1.0911 | 2.6990 | 1.7673 | 3.0775 | 2.5280 | 1.7602 | 3.6915 | H8 | 2.0844 | 2.9195 | 2.6990 | 1.0911 | 3.0775 | 1.7673 | 2.5280 | 3.6915 | 1.7602 | H9 | 2.0898 | 2.3439 | 1.0893 | 3.3506 | 1.7752 | 3.6890 | 1.7602 | 3.6915 | 4.1648 | H10 | 2.0898 | 2.3439 | 3.3506 | 1.0893 | 3.6890 | 1.7752 | 3.6915 | 1.7602 | 4.1648 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 113.996 | N1 | C3 | H7 | 109.265 | |
| N1 | C3 | H9 | 109.810 | N1 | C4 | H6 | 113.996 | |
| N1 | C4 | H8 | 109.265 | N1 | C4 | H10 | 109.810 | |
| H2 | N1 | C3 | 109.371 | H2 | N1 | C4 | 109.371 | |
| C3 | N1 | C4 | 112.204 | H5 | C3 | H7 | 107.539 | |
| H5 | C3 | H9 | 108.365 | H6 | C4 | H8 | 107.539 | |
| H6 | C4 | H10 | 108.365 | H7 | C3 | H9 | 107.659 | |
| H8 | C4 | H10 | 107.659 |