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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 HF/cc-pVDZ
Calculated values were scaled by 0.908.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.655
CH3COCH3 Acetone 12 A2 77 42 -35 1.824
CH3OH Methyl alcohol 12 A" 200 313 113 0.640
CH3OH Methyl alcohol 12 A" 200 313 113 0.640
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.268
CH3OH Methyl alcohol 12 A" 200 313 113 0.640
CH3OH Methyl alcohol 12 A" 200 313 113 0.640
CBr2F2 Methane, dibromodifluoro- 3 A1 140 334 194 0.419
C3F8 perfluoropropane 13 A2 276 220 -56 1.252
CH3COCH2CH3 2-Butanone 33 A" 87 26 -61 3.350
CH3COOCH3 methyl acetate 27 A" 110 89 -21 1.230
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.692
C5H12 Pentane 23 A2 131 104 -27 1.259
C4H9N Pyrrolidine 36 A" 65 53 -12 1.230
C4H8O2 1,4-Dioxane 19 Au 288 237 -51 1.213
CH3NHCH3 Dimethylamine 24 A" 257 213 -44 1.205
C5H8 Cyclopentene 18 A' 254 148 -106 1.718
C2H3N3 1H-1,2,4-Triazole 18 A" 640 528 -112 1.212
C2H2N4 sym-tetrazine 18 B3u 254 372 118 0.682
NH2CN cyanamide 5 A' 408 681 273 0.599
C4H6O2 2,3-Butanedione 21 Bg 240 127 -113 1.889
C6H4 Benzyne 24 B2 472 276 -196 1.712
C2H3NO3 Oxamic acid 21 A" 162 45 -117 3.566
C2H3NO3 Oxamic acid 20 A" 315 224 -91 1.404
C2H3NO3 Oxamic acid 18 A" 745 590 -155 1.262
C2H3NO3 Oxamic acid 17 A" 815 645 -170 1.263
C2H3NO3 Oxamic acid 15 A' 328 268 -60 1.222
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C3H6O Oxetane 12 A2 986 808 -178 1.221
HCNO fulminic acid 5 Π 224 517 293 0.434
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
C6H10 1,5-Hexadiene 14 Ag 351 256 -95 1.372
C6H10 1,5-Hexadiene 29 Bg 264 175 -89 1.511
COBr2 Carbonic dibromide 4 B1 757 520 -237 1.455
COBr2 Carbonic dibromide 6 B2 512 353 -159 1.449
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.278
C2F2 difluoroacetylene 4 Πg 270 442 172 0.611
CH2D2 methane-d2 8 B2 2234 2983 749 0.749
CH2D2 methane-d2 6 B1 3013 2210 -803 1.363
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 359 -97 1.271
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 359 -97 1.270
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 359 -97 1.271
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 359 -97 1.270
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 130 -41 1.311
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 131 -40 1.310
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 130 -41 1.311
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 131 -40 1.310
CH3OCH2CN Methoxyacetonitrile 15 A' 243 180 -63 1.352
CH3OCH2CN Methoxyacetonitrile 24 A" 113 79 -34 1.439
C2H5 Ethyl radical 9 A' 528 428 -100 1.234
C2H+ Ethynyl cation 3 Π 550 845 295 0.650
CH3 Methyl radical 2 A2" 606 298 -308 2.033
CH3 Methyl radical 2 A2" 606 298 -308 2.033
CH3 Methyl radical 2 A2" 606 298 -308 2.033
CH3 Methyl radical 2 A2" 606 298 -308 2.033
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 91 -267 3.919
C3H3 Propargyl radical 7 B1 490 403 -87 1.215
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 133 -131 1.981
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 858 -278 1.324
CH2OH Hydroxymethyl radical 9 A 234 377 143 0.621
CH2OH Hydroxymethyl radical 8 A 482 728 246 0.662
C2Cl2+ dichloroacetylene cation 5 Πu 233 192 -41 1.212
FOOF Perfluoroperoxide 5 B 614 984 370 0.624
FOOF Perfluoroperoxide 2 A 630 983 353 0.641
MgF2 Magnesium fluoride 3 Πu 165 134 -31 1.236
PCl5 Phosphorus pentachloride 2 A1' 370 270 -100 1.371
AsH3+ Arsine cation 2 A1 452 712 260 0.635
SiN Silicon nitride 1 Σ 1151 738 -413 1.560
CP Carbon monophosphide 1 Σ 1240 915 -325 1.355
N2O4 Dinitrogen tetroxide 3 Ag 265 411 146 0.645
N2O3 Dinitrogen trioxide 6 A' 241 385 144 0.626
N2O3 Dinitrogen trioxide 7 A' 205 330 125 0.621
N2O3 Dinitrogen trioxide 8 A" 414 619 205 0.669
N2O3 Dinitrogen trioxide 9 A" 63 123 60 0.513
NS Mononitrogen monosulfide 1 Σ 1219 798 -420 1.526
C3 carbon trimer 3 Πu 63 97 34 0.651
C3 carbon trimer 3 Πu 63 97 34 0.652
C3 carbon trimer 3 Πu 63 97 34 0.651
C3 carbon trimer 3 Πu 63 97 34 0.652
PS phosphorus sulfide 1 Σ 739 480 -259 1.540
S3- Sulfur trimer anion 3 B2 594 456 -139 1.304
SiH- silicon monohydride anion 1 Σ 2175 1696 -479 1.282
SiH- silicon monohydride anion 1 Σ 2175 1696 -479 1.282
SiH- silicon monohydride anion 1 Σ 2175 1696 -479 1.282
SiH- silicon monohydride anion 1 Σ 2175 1696 -479 1.282
NBr nitrogen monobromide 1 Σ 692 522 -170 1.326
PN+ phosphorus nitride cation 1 Σ 1200 623 -577 1.926
BrO Bromine monoxide 1 Σ 726 530 -196 1.369
FO2 Dioxygen monofluoride 3 A' 376 31 -345 12.241
FO2 Dioxygen monofluoride 2 A' 579 65 -515 8.947
AlO Aluminum monoxide 1 Σ 979 702 -278 1.396
H2POH Phosphinous acid 9 A" 375 237 -138 1.581
ClS2 Sulfur chloride 1 A' 662 528 -134 1.254
HOClO Chlorous acid 3 A 978 737 -241 1.327
SF5Cl sulfur chloropentafluoride 11 E 397 263 -134 1.511
SF5Cl sulfur chloropentafluoride 7 B2 505 336 -169 1.505
SF5Cl sulfur chloropentafluoride 5 B1 625 472 -153 1.325
ONONO Nitrosyl nitrite 9 B2 380 696 316 0.546
Cl3- trichloride anion 2 Σu 327 94 -233 3.464
AlN Aluminum nitride 1 Σ 747 618 -129 1.208
GeH2 germylene 1 A1 1856 927 -929 2.001
F3- trifluoride anion 2 Σu 550 64 -486 8.607
Mg2 Magnesium diatomic 1 Σg 51 2 -49 26.552
Mg2 Magnesium diatomic 1 Σg 51 2 -49 26.552
NNS Nitrogen sulfide 2 Σ 752 505 -247 1.488