Table 3. Raman and Infrared Modes for K3V3(PO4)4·H2O with Symmetry Assignments.
| Raman |
FT-IR |
||||
|---|---|---|---|---|---|
| observed | DFT | mode | observed | DFT | mode |
| 114.4 | 116.1 | B2g | 481.6 | 486.1 | B1u |
| 184.9 | 184.7 | Ag | 539.5 | 539.9 | B2u |
| 225.6 | 225.2 | Ag | 558.3 | 563.9 | B3u |
| 254.8 | 253.9 | B3g | 665.8 | 661.3 | B1u |
| 293.6 | 295.1 | B2g | 690.9 | 678.1 | B2u |
| 327.4 | 327.2 | B1g | 870.7 | 866.5 | B1u |
| 353.1 | 355.1 | B1g | 930.0 | 937.9 | B3u |
| 393 | 391.5 | B2g | 1097.3 | 1105.7 | B1u |
| 443.9 | 443.7 | Ag | 1167.2 | 1132.1 | B1u |
| 467.6 | 466.0 | B3g | |||
| 521.1 | 523.7 | B1g | 1606.1 | 1471.7 | B1u |
| 561.8 | 564.9 | B1g | 3411.0 | 3355.54 | B2u |
| 593 | 595.8 | Ag | 3561.4 | 3355.7 | B3u |
| 665.1 | 666.1 | Ag | |||
| 676.7 | 671.9 | B1g | |||
| 930.1 | 937.7 | Ag | |||
| 983.7 | 984.1 | Ag | |||
| 1013.4 | 1002.1 | Ag | |||
| 1084.1 | 1057.4 | B1g | |||
| 1111.9 | 1112.5 | B3g | |||
| 1174.5 | 1168.5 | Ag | |||