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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 | -263.673939 |
| Energy at 298.15K | -263.679667 |
| HF Energy | -262.695508 |
| Nuclear repulsion energy | 207.261589 |
| 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 | 3246 | 3074 | 5.49 | |||
| 2 | A1 | 3225 | 3055 | 0.56 | |||
| 3 | A1 | 1616 | 1530 | 6.53 | |||
| 4 | A1 | 1486 | 1408 | 3.25 | |||
| 5 | A1 | 1303 | 1234 | 0.01 | |||
| 6 | A1 | 1181 | 1119 | 0.14 | |||
| 7 | A1 | 1098 | 1040 | 11.16 | |||
| 8 | A1 | 1001 | 948 | 5.95 | |||
| 9 | A1 | 675 | 640 | 2.26 | |||
| 10 | A2 | 934 | 885 | 0.00 | |||
| 11 | A2 | 920 | 871 | 0.00 | |||
| 12 | A2 | 689 | 653 | 0.00 | |||
| 13 | A2 | 354 | 335 | 0.00 | |||
| 14 | B1 | 941 | 891 | 0.07 | |||
| 15 | B1 | 755 | 715 | 52.70 | |||
| 16 | B1 | 369 | 350 | 9.34 | |||
| 17 | B2 | 3235 | 3064 | 17.80 | |||
| 18 | B2 | 3219 | 3049 | 3.44 | |||
| 19 | B2 | 1613 | 1528 | 6.55 | |||
| 20 | B2 | 1436 | 1360 | 17.53 | |||
| 21 | B2 | 1309 | 1240 | 2.96 | |||
| 22 | B2 | 1089 | 1031 | 1.06 | |||
| 23 | B2 | 1062 | 1006 | 1.07 | |||
| 24 | B2 | 624 | 591 | 0.01 |
| A | B | C |
|---|---|---|
| 0.20806 | 0.19758 | 0.10134 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.693 | 1.183 |
| C2 | 0.000 | -0.693 | 1.183 |
| C3 | 0.000 | -1.323 | -0.065 |
| C4 | 0.000 | 1.323 | -0.065 |
| H5 | 0.000 | 1.273 | 2.101 |
| H6 | 0.000 | -1.273 | 2.101 |
| H7 | 0.000 | -2.405 | -0.155 |
| H8 | 0.000 | 2.405 | -0.155 |
| N9 | 0.000 | 0.670 | -1.237 |
| N10 | 0.000 | -0.670 | -1.237 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | N9 | N10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3870 | 2.3712 | 1.3979 | 1.0855 | 2.1702 | 3.3752 | 2.1727 | 2.4205 | 2.7780 | C2 | 1.3870 | 1.3979 | 2.3712 | 2.1702 | 1.0855 | 2.1727 | 3.3752 | 2.7780 | 2.4205 | C3 | 2.3712 | 1.3979 | 2.6451 | 3.3807 | 2.1666 | 1.0862 | 3.7287 | 2.3117 | 1.3414 | C4 | 1.3979 | 2.3712 | 2.6451 | 2.1666 | 3.3807 | 3.7287 | 1.0862 | 1.3414 | 2.3117 | H5 | 1.0855 | 2.1702 | 3.3807 | 2.1666 | 2.5463 | 4.3150 | 2.5241 | 3.3921 | 3.8625 | H6 | 2.1702 | 1.0855 | 2.1666 | 3.3807 | 2.5463 | 2.5241 | 4.3150 | 3.8625 | 3.3921 | H7 | 3.3752 | 2.1727 | 1.0862 | 3.7287 | 4.3150 | 2.5241 | 4.8100 | 3.2598 | 2.0447 | H8 | 2.1727 | 3.3752 | 3.7287 | 1.0862 | 2.5241 | 4.3150 | 4.8100 | 2.0447 | 3.2598 | N9 | 2.4205 | 2.7780 | 2.3117 | 1.3414 | 3.3921 | 3.8625 | 3.2598 | 2.0447 | 1.3400 | N10 | 2.7780 | 2.4205 | 1.3414 | 2.3117 | 3.8625 | 3.3921 | 2.0447 | 3.2598 | 1.3400 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 116.746 | C1 | C2 | H6 | 122.278 | |
| C1 | C4 | H8 | 121.503 | C1 | C4 | N9 | 124.147 | |
| C2 | C1 | C4 | 116.746 | C2 | C1 | H5 | 122.278 | |
| C2 | C3 | H7 | 121.503 | C2 | C3 | N10 | 124.147 | |
| C3 | C2 | H6 | 120.976 | C3 | N10 | N9 | 119.107 | |
| C4 | C1 | H5 | 120.976 | C4 | N9 | N10 | 119.107 | |
| H7 | C3 | N10 | 114.350 | H8 | C4 | N9 | 114.350 |
Electronic state