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Bad vibrational frequency predictions

19 02 11 15 45

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 CCSD/6-311+G(3df,2p)
Calculated values were scaled by 0.9431.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3CH2CH2CH3 Butane 5 Ag 1442 405 -1037 3.557
CH3CH2CH2CH3 Butane 8 Ag 1151 809 -342 1.422
CH3CH2CH2CH3 Butane 36 Bu 271 2943 2672 0.092
C3O2 Carbon suboxide 7 Πu 61 -68 -129 -0.901
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 657 -2422 4.687
H2CS- thioformaldehyde anion 4 B1 450 267 -183 1.685
LiOH lithium hydroxide 3 Π 257 368 111 0.698
CH2Cl chloromethyl radical 4 B1 402 87 -315 4.638
NF3 Nitrogen trifluoride 1 A1 1032 651 -381 1.585
NF3 Nitrogen trifluoride 2 A1 647 1040 393 0.622
NF3 Nitrogen trifluoride 3 E 907 496 -411 1.829
NF3 Nitrogen trifluoride 4 E 492 956 464 0.515
CaBr2 Calcium dibromide 3 Πu 72 37 -35 1.931
BCl3+ Boron Trichloride cation 3 E' 1104 756 -348 1.460
SiC2 Silicon dicarbide 3 B2 196 122 -74 1.610
C3 carbon trimer 3 Πu 63 34 -29 1.858
S3 Sulfur trimer 2 A1 281 585 304 0.480
SiHF3 trifluorosilane 6 E 306 802 496 0.381
SiH2D2 silane-d2 6 B1 2183 1539 -644 1.419
SiH2D2 silane-d2 8 B2 1601 2129 528 0.752
Br3- tribromide anion 2 Σu 214 151 -63 1.415
OPCl Phosphorus oxychloride 2 A' 308 485 177 0.635
OPCl Phosphorus oxychloride 3 A' 492 300 -192 1.641
CHFCl Chlorofluoromethyl radical 6 A 540 394 -146 1.370
H2CNCN cyanamide, methylene 3 A' 2208 2938 730 0.752
H2CNCN cyanamide, methylene 4 A' 1621 2193 572 0.739
C2H3NO Nitrosoethylene 11 A' 490 334 -156 1.466
SNO Nitrogen oxide sulfide 1 A' 1527 484 -1043 3.157
ONNO NO dimer 2 A1 239 352 113 0.680
ONNO NO dimer 3 A1 135 321 187 0.419
ONNO NO dimer 4 torsion A2 117 205 88 0.570
ONNO NO dimer 6 B2 429 718 289 0.598