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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
CH3OH Methyl alcohol 12 A" 200 313 113 0.640
CH3OH Methyl alcohol 12 A" 200 313 113 0.640
CH3OH Methyl alcohol 12 A" 200 313 113 0.640
CH3OH Methyl alcohol 12 A" 200 313 113 0.640
CH3COCH3 Acetone 12 A2 77 42 -35 1.824
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.268
C3F8 perfluoropropane 13 A2 276 220 -56 1.252
CBr2F2 Methane, dibromodifluoro- 3 A1 140 334 194 0.419
CH3COOCH3 methyl acetate 27 A" 110 89 -21 1.230
CH3COCH2CH3 2-Butanone 33 A" 87 26 -61 3.350
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
CH3NHCH3 Dimethylamine 24 A" 257 213 -44 1.205
C4H8O2 1,4-Dioxane 19 Au 288 237 -51 1.213
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
C6H4 Benzyne 24 B2 472 276 -196 1.712
C4H6O2 2,3-Butanedione 21 Bg 240 127 -113 1.889
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 268 -60 1.222
C2H3NO3 Oxamic acid 17 A" 815 645 -170 1.263
C2H3NO3 Oxamic acid 18 A" 745 590 -155 1.262
C2H3NO3 Oxamic acid 20 A" 315 224 -91 1.404
C2H3NO3 Oxamic acid 21 A" 162 45 -117 3.566
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 29 Bg 264 175 -89 1.511
C6H10 1,5-Hexadiene 14 Ag 351 256 -95 1.372
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
CH2D2 methane-d2 6 B1 3013 2210 -803 1.363
CH2D2 methane-d2 8 B2 2234 2983 749 0.749
C2F2 difluoroacetylene 4 Πg 270 442 172 0.611
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
C2H5 Ethyl radical 9 A' 528 428 -100 1.234
CH3OCH2CN Methoxyacetonitrile 15 A' 243 180 -63 1.352
CH3OCH2CN Methoxyacetonitrile 24 A" 113 79 -34 1.439
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
CH2OH Hydroxymethyl radical 8 A 482 728 246 0.662
CH2OH Hydroxymethyl radical 9 A 234 377 143 0.621
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 858 -278 1.324
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 133 -131 1.981
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 91 -267 3.919
C3H3 Propargyl radical 7 B1 490 403 -87 1.215
C2Cl2+ dichloroacetylene cation 5 Πu 233 192 -41 1.212
MgF2 Magnesium fluoride 3 Πu 165 134 -31 1.236
AsH3+ Arsine cation 2 A1 452 712 260 0.635
FOOF Perfluoroperoxide 2 A 630 983 353 0.641
FOOF Perfluoroperoxide 5 B 614 984 370 0.624
PCl5 Phosphorus pentachloride 2 A1' 370 270 -100 1.371
SiN Silicon nitride 1 Σ 1151 738 -413 1.560
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
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
PS phosphorus sulfide 1 Σ 739 480 -259 1.540
CP Carbon monophosphide 1 Σ 1240 915 -325 1.355
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
SF5Cl sulfur chloropentafluoride 5 B1 625 472 -153 1.325
SF5Cl sulfur chloropentafluoride 7 B2 505 336 -169 1.505
SF5Cl sulfur chloropentafluoride 11 E 397 263 -134 1.511
NBr nitrogen monobromide 1 Σ 692 522 -170 1.326
AlO Aluminum monoxide 1 Σ 979 702 -278 1.396
HOClO Chlorous acid 3 A 978 737 -241 1.327
PN+ phosphorus nitride cation 1 Σ 1200 623 -577 1.926
FO2 Dioxygen monofluoride 2 A' 579 65 -515 8.947
FO2 Dioxygen monofluoride 3 A' 376 31 -345 12.241
Cl3- trichloride anion 2 Σu 327 94 -233 3.464
ClS2 Sulfur chloride 1 A' 662 528 -134 1.254
AlN Aluminum nitride 1 Σ 747 618 -129 1.208
BrO Bromine monoxide 1 Σ 726 530 -196 1.369
Mg2 Magnesium diatomic 1 Σg 51 2 -49 26.552
Mg2 Magnesium diatomic 1 Σg 51 2 -49 26.552
F3- trifluoride anion 2 Σu 550 64 -486 8.607
H2POH Phosphinous acid 9 A" 375 237 -138 1.581
GeH2 germylene 1 A1 1856 927 -929 2.001
ONONO Nitrosyl nitrite 9 B2 380 696 316 0.546
NNS Nitrogen sulfide 2 Σ 752 505 -247 1.488