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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

Bad vibrational frequency predictions

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at MP2/aug-cc-pVTZ
Calculated values were scaled by 0.9529.

Species Name mode Symmetry Experiment Theory difference ratio
HCN+ hydrogen cyanide cation 1 Σ 3050 3578 528 0.852
HCN+ hydrogen cyanide cation 2 Σ 1800 2721 921 0.662
CO+ carbon monoxide cation 1 Σ 2214 2739 525 0.808
CO+ carbon monoxide cation 1 Σ 2214 2739 525 0.808
CO+ carbon monoxide cation 1 Σ 2214 2739 525 0.808
CO+ carbon monoxide cation 1 Σ 2214 2739 525 0.808
CH2D2 methane-d2 6 B1 3013 2260 -753 1.333
CH2D2 methane-d2 8 B2 2234 3052 818 0.732
CH2NN diazomethane 6 B1 406 63 -343 6.412
C6H5CN phenyl cyanide 33 B2 167 1046 879 0.160
C6H5CN phenyl cyanide 32 B2 549 1122 573 0.489
C6H5CN phenyl cyanide 31 B2 620 1272 652 0.488
C6H5CN phenyl cyanide 27 B2 1378 3063 1685 0.450
C6H5CN phenyl cyanide 26 B2 1456 3077 1621 0.473
C6H5CN phenyl cyanide 22 B1 141 947 806 0.149
C6H5CN phenyl cyanide 12 A1 462 1443 981 0.320
C6H5CN phenyl cyanide 11 A1 762 1565 803 0.487
C6H5CN phenyl cyanide 10 A1 1002 2076 1074 0.483
C6H5CN phenyl cyanide 9 A1 1029 3055 2026 0.337
C6H5CN phenyl cyanide 8 A1 1179 3070 1891 0.384
C6H5CN phenyl cyanide 7 A1 1193 3083 1890 0.387
NH2CN cyanamide 5 A' 408 617 209 0.661
NaOH sodium hydroxide 3 Π 300 213 -87 1.409
CN Cyano radical 1 Σ 2069 2760 691 0.750
C2H Ethynyl radical 2 Σ 1841 2400 560 0.767
C2H Ethynyl radical 3 Π 372 782 410 0.475
C2H+ Ethynyl cation 3 Π 550 786 236 0.699
CH3 Methyl radical 2 A2" 606 466 -141 1.302
CH3 Methyl radical 2 A2" 606 466 -141 1.302
CH3 Methyl radical 2 A2" 606 466 -141 1.302
CH3 Methyl radical 2 A2" 606 466 -141 1.302
CH2OH Hydroxymethyl radical 9 A 234 415 181 0.564
C2Cl2+ dichloroacetylene cation 5 Πu 233 180 -53 1.295
O2+ diatomic oxygen cation 1 Σg 1906 1416 -490 1.346
FOOF Perfluoroperoxide 3 A 360 261 -99 1.379
FOOF Perfluoroperoxide 4 A 202 127 -75 1.588
O3 Ozone 3 B2 1042 2139 1097 0.487
AsH3+ Arsine cation 2 A1 452 677 225 0.668
NO Nitric oxide 1 Σ 1904 3180 1276 0.599
C3 carbon trimer 3 Πu 63 141 78 0.450
MgOH magnesium hydroxide 3 Π 188 69 -119 2.741
PS phosphorus sulfide 1 Σ 739 1569 830 0.471
AlO Aluminum monoxide 1 Σ 979 673 -306 1.455
H2POH Phosphinous acid 9 A" 375 256 -119 1.465
AsN Arsenic mononitride 1 Σ 1069 870 -199 1.228
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.268
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.268
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.268
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.268
ONONO Nitrosyl nitrite 9 B2 380 83 -297 4.591