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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 | -132.602053 |
| Energy at 298.15K | -132.607605 |
| HF Energy | -132.310782 |
| Nuclear repulsion energy | 71.236202 |
| 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' | 3206 | 2995 | 38.40 | |||
| 2 | A' | 3146 | 2939 | 21.77 | |||
| 3 | A' | 3066 | 2864 | 45.58 | |||
| 4 | A' | 3048 | 2848 | 30.09 | |||
| 5 | A' | 1736 | 1622 | 18.17 | |||
| 6 | A' | 1607 | 1501 | 19.81 | |||
| 7 | A' | 1570 | 1467 | 0.95 | |||
| 8 | A' | 1514 | 1415 | 6.39 | |||
| 9 | A' | 1290 | 1205 | 6.15 | |||
| 10 | A' | 1171 | 1094 | 2.07 | |||
| 11 | A' | 908 | 849 | 9.56 | |||
| 12 | A' | 483 | 452 | 6.97 | |||
| 13 | A" | 3173 | 2965 | 17.67 | |||
| 14 | A" | 1592 | 1488 | 3.70 | |||
| 15 | A" | 1181 | 1104 | 0.01 | |||
| 16 | A" | 1114 | 1041 | 25.06 | |||
| 17 | A" | 719 | 672 | 0.76 | |||
| 18 | A" | 224 | 210 | 8.79 |
| A | B | C |
|---|---|---|
| 1.75019 | 0.34293 | 0.30305 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.097 | -0.449 | 0.000 |
| N2 | 0.000 | 0.565 | 0.000 |
| C3 | 1.204 | 0.142 | 0.000 |
| H4 | -0.728 | -1.485 | 0.000 |
| H5 | -1.713 | -0.282 | 0.886 |
| H6 | -1.713 | -0.282 | -0.886 |
| H7 | 1.487 | -0.916 | 0.000 |
| H8 | 2.023 | 0.855 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4933 | 2.3759 | 1.0993 | 1.0921 | 1.0921 | 2.6260 | 3.3816 | N2 | 1.4933 | 1.2763 | 2.1747 | 2.1066 | 2.1066 | 2.0988 | 2.0441 | C3 | 2.3759 | 1.2763 | 2.5261 | 3.0787 | 3.0787 | 1.0955 | 1.0858 | H4 | 1.0993 | 2.1747 | 2.5261 | 1.7889 | 1.7889 | 2.2872 | 3.6117 | H5 | 1.0921 | 2.1066 | 3.0787 | 1.7889 | 1.7719 | 3.3808 | 4.0051 | H6 | 1.0921 | 2.1066 | 3.0787 | 1.7889 | 1.7719 | 3.3808 | 4.0051 | H7 | 2.6260 | 2.0988 | 1.0955 | 2.2872 | 3.3808 | 3.3808 | 1.8506 | H8 | 3.3816 | 2.0441 | 1.0858 | 3.6117 | 4.0051 | 4.0051 | 1.8506 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 117.933 | N2 | C1 | H4 | 113.149 | |
| N2 | C1 | H5 | 108.134 | N2 | C1 | H6 | 108.134 | |
| N2 | C3 | H7 | 124.291 | N2 | C3 | H8 | 119.631 | |
| H4 | C1 | H5 | 109.437 | H4 | C1 | H6 | 109.437 | |
| H5 | C1 | H6 | 108.436 | H7 | C3 | H8 | 116.079 |