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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -188.712223 |
| Energy at 298.15K | |
| HF Energy | -188.059580 |
| Nuclear repulsion energy | 122.030503 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3263 | 3065 | 0.48 | |||
| 2 | A1 | 3106 | 2917 | 16.48 | |||
| 3 | A1 | 1571 | 1476 | 6.26 | |||
| 4 | A1 | 1515 | 1423 | 0.68 | |||
| 5 | A1 | 1446 | 1358 | 18.75 | |||
| 6 | A1 | 1118 | 1050 | 3.91 | |||
| 7 | A1 | 902 | 847 | 0.19 | |||
| 8 | A1 | 383 | 360 | 0.56 | |||
| 9 | A2 | 3202 | 3007 | 0.00 | |||
| 10 | A2 | 1527 | 1434 | 0.00 | |||
| 11 | A2 | 1094 | 1028 | 0.00 | |||
| 12 | A2 | 459 | 431 | 0.00 | |||
| 13 | A2 | 64i | 60i | 0.00 | |||
| 14 | B1 | 3196 | 3002 | 29.07 | |||
| 15 | B1 | 1555 | 1461 | 26.52 | |||
| 16 | B1 | 963 | 905 | 8.53 | |||
| 17 | B1 | 223 | 209 | 0.41 | |||
| 18 | B2 | 3262 | 3064 | 22.64 | |||
| 19 | B2 | 3107 | 2918 | 2.36 | |||
| 20 | B2 | 1509 | 1417 | 14.11 | |||
| 21 | B2 | 1429 | 1342 | 0.52 | |||
| 22 | B2 | 1198 | 1125 | 7.42 | |||
| 23 | B2 | 995 | 935 | 6.81 | |||
| 24 | B2 | 620 | 582 | 0.01 |
| A | B | C |
|---|---|---|
| 0.54239 | 0.22532 | 0.16931 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.631 | -0.785 |
| N2 | 0.000 | -0.631 | -0.785 |
| C3 | 0.000 | 1.352 | 0.505 |
| C4 | 0.000 | -1.352 | 0.505 |
| H5 | 0.000 | 2.411 | 0.278 |
| H6 | 0.000 | -2.411 | 0.278 |
| H7 | -0.886 | 1.106 | 1.092 |
| H8 | 0.886 | 1.106 | 1.092 |
| H9 | 0.886 | -1.106 | 1.092 |
| H10 | -0.886 | -1.106 | 1.092 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2621 | 1.4774 | 2.3653 | 2.0735 | 3.2228 | 2.1286 | 2.1286 | 2.7059 | 2.7059 | N2 | 1.2621 | 2.3653 | 1.4774 | 3.2228 | 2.0735 | 2.7059 | 2.7059 | 2.1286 | 2.1286 | C3 | 1.4774 | 2.3653 | 2.7034 | 1.0837 | 3.7699 | 1.0909 | 1.0909 | 2.6773 | 2.6773 | C4 | 2.3653 | 1.4774 | 2.7034 | 3.7699 | 1.0837 | 2.6773 | 2.6773 | 1.0909 | 1.0909 | H5 | 2.0735 | 3.2228 | 1.0837 | 3.7699 | 4.8227 | 1.7753 | 1.7753 | 3.7170 | 3.7170 | H6 | 3.2228 | 2.0735 | 3.7699 | 1.0837 | 4.8227 | 3.7170 | 3.7170 | 1.7753 | 1.7753 | H7 | 2.1286 | 2.7059 | 1.0909 | 2.6773 | 1.7753 | 3.7170 | 1.7726 | 2.8340 | 2.2112 | H8 | 2.1286 | 2.7059 | 1.0909 | 2.6773 | 1.7753 | 3.7170 | 1.7726 | 2.2112 | 2.8340 | H9 | 2.7059 | 2.1286 | 2.6773 | 1.0909 | 3.7170 | 1.7753 | 2.8340 | 2.2112 | 1.7726 | H10 | 2.7059 | 2.1286 | 2.6773 | 1.0909 | 3.7170 | 1.7753 | 2.2112 | 2.8340 | 1.7726 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.194 | N1 | C3 | H5 | 107.117 | |
| N1 | C3 | H7 | 111.058 | N1 | C3 | H8 | 111.058 | |
| N2 | N1 | C3 | 119.194 | N2 | C4 | H6 | 107.117 | |
| N2 | C4 | H9 | 111.058 | N2 | C4 | H10 | 111.058 | |
| H5 | C3 | H7 | 109.455 | H5 | C3 | H8 | 109.455 | |
| H6 | C4 | H9 | 109.455 | H6 | C4 | H10 | 109.455 | |
| H7 | C3 | H8 | 108.671 | H9 | C4 | H10 | 108.671 |