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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 | -134.757863 |
| Energy at 298.15K | -134.766090 |
| HF Energy | -134.265301 |
| Nuclear repulsion energy | 84.014117 |
| 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' | 3541 | 3390 | 1.23 | |||
| 2 | A' | 3118 | 2985 | 44.50 | |||
| 3 | A' | 3072 | 2941 | 57.72 | |||
| 4 | A' | 2962 | 2836 | 138.18 | |||
| 5 | A' | 1547 | 1481 | 2.93 | |||
| 6 | A' | 1529 | 1464 | 12.95 | |||
| 7 | A' | 1503 | 1439 | 1.57 | |||
| 8 | A' | 1298 | 1243 | 1.33 | |||
| 9 | A' | 1216 | 1164 | 10.83 | |||
| 10 | A' | 965 | 924 | 1.35 | |||
| 11 | A' | 838 | 803 | 119.33 | |||
| 12 | A' | 401 | 384 | 4.78 | |||
| 13 | A' | 282 | 270 | 3.09 | |||
| 14 | A" | 3117 | 2984 | 24.86 | |||
| 15 | A" | 3071 | 2941 | 25.22 | |||
| 16 | A" | 2958 | 2832 | 41.76 | |||
| 17 | A" | 1550 | 1484 | 14.49 | |||
| 18 | A" | 1522 | 1457 | 0.78 | |||
| 19 | A" | 1511 | 1447 | 7.51 | |||
| 20 | A" | 1475 | 1412 | 0.18 | |||
| 21 | A" | 1200 | 1149 | 26.42 | |||
| 22 | A" | 1114 | 1066 | 0.37 | |||
| 23 | A" | 1048 | 1003 | 7.94 | |||
| 24 | A" | 230 | 220 | 0.15 |
| A | B | C |
|---|---|---|
| 1.13696 | 0.31235 | 0.27506 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.028 | 0.595 | 0.000 |
| H2 | -0.806 | 1.173 | 0.000 |
| C3 | 0.028 | -0.225 | 1.208 |
| C4 | 0.028 | -0.225 | -1.208 |
| H5 | -0.800 | -0.958 | 1.252 |
| H6 | -0.800 | -0.958 | -1.252 |
| H7 | 0.970 | -0.783 | 1.264 |
| H8 | 0.970 | -0.783 | -1.264 |
| H9 | -0.031 | 0.421 | 2.090 |
| H10 | -0.031 | 0.421 | -2.090 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0146 | 1.4603 | 1.4603 | 2.1598 | 2.1598 | 2.0940 | 2.0940 | 2.0985 | 2.0985 | H2 | 1.0146 | 2.0273 | 2.0273 | 2.4714 | 2.4714 | 2.9290 | 2.9290 | 2.3531 | 2.3531 | C3 | 1.4603 | 2.0273 | 2.4161 | 1.1060 | 2.6973 | 1.0965 | 2.7038 | 1.0954 | 3.3617 | C4 | 1.4603 | 2.0273 | 2.4161 | 2.6973 | 1.1060 | 2.7038 | 1.0965 | 3.3617 | 1.0954 | H5 | 2.1598 | 2.4714 | 1.1060 | 2.6973 | 2.5049 | 1.7789 | 3.0818 | 1.7874 | 3.6970 | H6 | 2.1598 | 2.4714 | 2.6973 | 1.1060 | 2.5049 | 3.0818 | 1.7789 | 3.6970 | 1.7874 | H7 | 2.0940 | 2.9290 | 1.0965 | 2.7038 | 1.7789 | 3.0818 | 2.5282 | 1.7702 | 3.7019 | H8 | 2.0940 | 2.9290 | 2.7038 | 1.0965 | 3.0818 | 1.7789 | 2.5282 | 3.7019 | 1.7702 | H9 | 2.0985 | 2.3531 | 1.0954 | 3.3617 | 1.7874 | 3.6970 | 1.7702 | 3.7019 | 4.1810 | H10 | 2.0985 | 2.3531 | 3.3617 | 1.0954 | 3.6970 | 1.7874 | 3.7019 | 1.7702 | 4.1810 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 113.907 | N1 | C3 | H7 | 109.140 | |
| N1 | C3 | H9 | 109.567 | N1 | C4 | H6 | 113.907 | |
| N1 | C4 | H8 | 109.140 | N1 | C4 | H10 | 109.567 | |
| H2 | N1 | C3 | 108.656 | H2 | N1 | C4 | 108.656 | |
| C3 | N1 | C4 | 111.632 | H5 | C3 | H7 | 107.738 | |
| H5 | C3 | H9 | 108.573 | H6 | C4 | H8 | 107.738 | |
| H6 | C4 | H10 | 108.573 | H7 | C3 | H9 | 107.727 | |
| H8 | C4 | H10 | 107.727 |
Electronic state