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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 | -95.692433 |
| Energy at 298.15K | |
| HF Energy | -95.252706 |
| Nuclear repulsion energy | 41.951339 |
| 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' | 3511 | 3348 | ||||
| 2 | A' | 3081 | 2939 | ||||
| 3 | A' | 3001 | 2862 | ||||
| 4 | A' | 1664 | 1587 | ||||
| 5 | A' | 1513 | 1443 | ||||
| 6 | A' | 1467 | 1399 | ||||
| 7 | A' | 1181 | 1126 | ||||
| 8 | A' | 1068 | 1018 | ||||
| 9 | A' | 854 | 815 | ||||
| 10 | A" | 3594 | 3427 | ||||
| 11 | A" | 3118 | 2973 | ||||
| 12 | A" | 1532 | 1461 | ||||
| 13 | A" | 1354 | 1291 | ||||
| 14 | A" | 977 | 931 | ||||
| 15 | A" | 295 | 281 |
| A | B | C |
|---|---|---|
| 3.45131 | 0.75757 | 0.72848 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.051 | 0.707 | 0.000 |
| N2 | 0.051 | -0.760 | 0.000 |
| H3 | -0.945 | 1.169 | 0.000 |
| H4 | 0.590 | 1.063 | 0.880 |
| H5 | 0.590 | 1.063 | -0.880 |
| H6 | -0.449 | -1.108 | -0.811 |
| H7 | -0.449 | -1.108 | 0.811 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4676 | 1.0973 | 1.0915 | 1.0915 | 2.0503 | 2.0503 | N2 | 1.4676 | 2.1708 | 2.0952 | 2.0952 | 1.0143 | 1.0143 | H3 | 1.0973 | 2.1708 | 1.7722 | 1.7722 | 2.4676 | 2.4676 | H4 | 1.0915 | 2.0952 | 1.7722 | 1.7594 | 2.9417 | 2.4081 | H5 | 1.0915 | 2.0952 | 1.7722 | 1.7594 | 2.4081 | 2.9417 | H6 | 2.0503 | 1.0143 | 2.4676 | 2.9417 | 2.4081 | 1.6225 | H7 | 2.0503 | 1.0143 | 2.4676 | 2.4081 | 2.9417 | 1.6225 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 110.062 | C1 | N2 | H7 | 110.062 | |
| N2 | C1 | H3 | 114.867 | N2 | C1 | H4 | 109.033 | |
| N2 | C1 | H5 | 109.033 | H3 | C1 | H4 | 108.123 | |
| H3 | C1 | H5 | 108.123 | H4 | C1 | H5 | 107.412 | |
| H6 | N2 | H7 | 106.235 |