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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -188.925810 |
| Energy at 298.15K | |
| HF Energy | -188.171418 |
| Nuclear repulsion energy | 117.736670 |
| 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 | 3651 | 3474 | 3.88 | |||
| 2 | A | 3545 | 3373 | 1.48 | |||
| 3 | A | 3195 | 3040 | 0.09 | |||
| 4 | A | 1748 | 1664 | 0.19 | |||
| 5 | A | 1641 | 1562 | 20.94 | |||
| 6 | A | 1338 | 1274 | 0.54 | |||
| 7 | A | 1290 | 1227 | 0.01 | |||
| 8 | A | 1044 | 993 | 0.73 | |||
| 9 | A | 939 | 894 | 71.26 | |||
| 10 | A | 815 | 776 | 119.47 | |||
| 11 | A | 553 | 526 | 1.36 | |||
| 12 | A | 324 | 308 | 2.08 | |||
| 13 | A | 245 | 234 | 16.42 | |||
| 14 | B | 3651 | 3474 | 11.56 | |||
| 15 | B | 3544 | 3372 | 6.31 | |||
| 16 | B | 3197 | 3042 | 36.50 | |||
| 17 | B | 1649 | 1569 | 45.41 | |||
| 18 | B | 1394 | 1327 | 10.06 | |||
| 19 | B | 1191 | 1133 | 94.32 | |||
| 20 | B | 1130 | 1076 | 0.80 | |||
| 21 | B | 809 | 770 | 152.56 | |||
| 22 | B | 750 | 713 | 230.02 | |||
| 23 | B | 341 | 325 | 37.58 | |||
| 24 | B | 249 | 237 | 91.78 |
| A | B | C |
|---|---|---|
| 1.43556 | 0.13307 | 0.12368 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.315 | 0.591 | 0.036 |
| C2 | -0.315 | -0.591 | 0.036 |
| N3 | -0.315 | 1.847 | -0.112 |
| N4 | 0.315 | -1.847 | -0.112 |
| H5 | 1.398 | 0.628 | 0.037 |
| H6 | -1.398 | -0.628 | 0.037 |
| H7 | -1.321 | 1.769 | -0.057 |
| H8 | 1.321 | -1.769 | -0.057 |
| H9 | -0.006 | 2.509 | 0.585 |
| H10 | 0.006 | -2.509 | 0.585 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3387 | 1.4132 | 2.4418 | 1.0837 | 2.1022 | 2.0186 | 2.5666 | 2.0214 | 3.1632 | C2 | 1.3387 | 2.4418 | 1.4132 | 2.1022 | 1.0837 | 2.5666 | 2.0186 | 3.1632 | 2.0214 | N3 | 1.4132 | 2.4418 | 3.7470 | 2.1081 | 2.7051 | 1.0106 | 3.9691 | 1.0102 | 4.4231 | N4 | 2.4418 | 1.4132 | 3.7470 | 2.7051 | 2.1081 | 3.9691 | 1.0106 | 4.4231 | 1.0102 | H5 | 1.0837 | 2.1022 | 2.1081 | 2.7051 | 3.0652 | 2.9507 | 2.3996 | 2.4109 | 3.4755 | H6 | 2.1022 | 1.0837 | 2.7051 | 2.1081 | 3.0652 | 2.3996 | 2.9507 | 3.4755 | 2.4109 | H7 | 2.0186 | 2.5666 | 1.0106 | 3.9691 | 2.9507 | 2.3996 | 4.4157 | 1.6404 | 4.5249 | H8 | 2.5666 | 2.0186 | 3.9691 | 1.0106 | 2.3996 | 2.9507 | 4.4157 | 4.5249 | 1.6404 | H9 | 2.0214 | 3.1632 | 1.0102 | 4.4231 | 2.4109 | 3.4755 | 1.6404 | 4.5249 | 5.0184 | H10 | 3.1632 | 2.0214 | 4.4231 | 1.0102 | 3.4755 | 2.4109 | 4.5249 | 1.6404 | 5.0184 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.050 | C1 | C2 | H6 | 120.046 | |
| C1 | N3 | H7 | 111.701 | C1 | N3 | H9 | 111.974 | |
| C2 | C1 | N3 | 125.050 | C2 | C1 | H5 | 120.046 | |
| C2 | N4 | H8 | 111.701 | C2 | N4 | H10 | 111.974 | |
| N3 | C1 | H5 | 114.543 | N4 | C2 | H6 | 114.543 | |
| H7 | N3 | H9 | 108.538 | H8 | N4 | H10 | 108.538 |