return to home page

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/aug-cc-pVDZ
Calculated values were scaled by 0.9106.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.650
CH3CONH2 Acetamide 20 A 259 127 -132 2.035
CH3OH Methyl alcohol 12 A" 200 293 93 0.682
CH3OH Methyl alcohol 12 A" 200 293 93 0.682
CH3OH Methyl alcohol 12 A" 200 293 93 0.682
CH3OH Methyl alcohol 12 A" 200 293 93 0.682
CH3COCH3 Acetone 12 A2 77 37 -40 2.086
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.274
CHONH2 formamide 12 A" 289 161 -128 1.797
CBr2F2 Methane, dibromodifluoro- 3 A1 140 337 197 0.415
C3F8 perfluoropropane 13 A2 276 222 -54 1.242
CH3COOCH3 methyl acetate 27 A" 110 85 -25 1.299
C6H4O2 parabenzoquinone 30 B3u 109 88 -20 1.230
C5H12 Pentane 23 A2 131 101 -30 1.294
C3H6O 2-Propen-1-ol 24 A 188 112 -77 1.686
C4H8O Furan, tetrahydro- 17 A 286 237 -49 1.208
CH3NHCH3 Dimethylamine 24 A" 257 212 -45 1.213
C5H8 Cyclopentene 18 A' 254 140 -114 1.818
C2H3N3 1H-1,2,4-Triazole 18 A" 640 532 -108 1.204
C2H2N4 sym-tetrazine 18 B3u 254 367 113 0.693
C4H6O2 2,3-Butanedione 21 Bg 240 132 -108 1.817
NH2CN cyanamide 5 A' 408 625 217 0.652
C2H3NO3 Oxamic acid 15 A' 328 267 -61 1.230
C2H3NO3 Oxamic acid 17 A" 815 635 -180 1.283
C2H3NO3 Oxamic acid 18 A" 745 586 -159 1.272
C2H3NO3 Oxamic acid 21 A" 162 50 -112 3.223
C6H4 Benzyne 24 B2 472 263 -209 1.798
C4H2 Diacetylene 7 Πg 482 393 -89 1.226
C2H3NO3 Oxamic acid 1 A' 3340 3741 401 0.893
C2H3NO3 Oxamic acid 3 A' 2600 3480 880 0.747
HCNO fulminic acid 5 Π 224 530 306 0.423
C3H6O Oxetane 12 A2 986 807 -179 1.222
C5H8 1,4-Pentadiene 16 A 137 292 155 0.468
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.376
C6H10 1,5-Hexadiene 29 Bg 264 174 -90 1.516
COBr2 Carbonic dibromide 4 B1 757 520 -237 1.456
COBr2 Carbonic dibromide 6 B2 512 355 -157 1.441
CH3ONO Methyl nitrite 15 A" 186 95 -91 1.949
CH3SSCH3 Disulfide, dimethyl 13 A 117 90 -27 1.302
CH2D2 methane-d2 6 B1 3013 2202 -811 1.368
CH2D2 methane-d2 8 B2 2234 2974 740 0.751
C2F2 difluoroacetylene 4 Πg 270 461 191 0.585
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 359 -97 1.271
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 125 -46 1.363
C2H5 Ethyl radical 9 A' 528 426 -102 1.239
C2H+ Ethynyl cation 3 Π 550 827 278 0.664
CH3 Methyl radical 2 A2" 606 383 -224 1.585
CH3 Methyl radical 2 A2" 606 383 -224 1.585
CH3 Methyl radical 2 A2" 606 383 -224 1.585
CH3 Methyl radical 2 A2" 606 383 -224 1.585
C4H9N Cyclobutylamine 21 A' 174 144 -30 1.209
CH2OH Hydroxymethyl radical 9 A 234 364 130 0.642
CH2OH Hydroxymethyl radical 8 A 482 693 211 0.696
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 858 -278 1.323
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 144 -120 1.834
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 94 -264 3.806
C3H3 Propargyl radical 7 B1 490 382 -108 1.284
C4H6 Methylenecyclopropane 17 B1 360 299 -61 1.203
C2Cl2+ dichloroacetylene cation 5 Πu 233 187 -46 1.249
AsH3+ Arsine cation 2 A1 452 715 263 0.632
FOOF Perfluoroperoxide 2 A 630 1017 387 0.619
FOOF Perfluoroperoxide 3 A 360 523 163 0.689
FOOF Perfluoroperoxide 5 B 614 1012 398 0.607
PCl5 Phosphorus pentachloride 2 A1' 370 271 -99 1.368
PS phosphorus sulfide 1 Σ 739 484 -255 1.528
CP Carbon monophosphide 1 Σ 1240 916 -324 1.354
SiN Silicon nitride 1 Σ 1151 740 -411 1.555
C3 carbon trimer 3 Πu 63 -87 -150 -0.733
N2O4 Dinitrogen tetroxide 3 Ag 265 411 146 0.645
N2O4 Dinitrogen tetroxide 4 Au 82 57 -25 1.450
N2O3 Dinitrogen trioxide 6 A' 241 388 147 0.621
N2O3 Dinitrogen trioxide 7 A' 205 323 118 0.635
N2O3 Dinitrogen trioxide 8 A" 414 629 215 0.658
N2O3 Dinitrogen trioxide 9 A" 63 107 44 0.589
NS Mononitrogen monosulfide 1 Σ 1219 808 -411 1.509
S3- Sulfur trimer anion 3 B2 594 453 -141 1.311
NBr nitrogen monobromide 1 Σ 692 562 -129 1.230
AlO Aluminum monoxide 1 Σ 979 681 -298 1.438
SiH- silicon monohydride anion 1 Σ 2175 1740 -435 1.250
SiH- silicon monohydride anion 1 Σ 2175 1739 -436 1.251
SiH- silicon monohydride anion 1 Σ 2175 1740 -435 1.250
SiH- silicon monohydride anion 1 Σ 2175 1739 -436 1.251
SF5Cl sulfur chloropentafluoride 5 B1 625 471 -154 1.327
SF5Cl sulfur chloropentafluoride 7 B2 505 334 -171 1.512
SF5Cl sulfur chloropentafluoride 11 E 397 259 -138 1.530
PN+ phosphorus nitride cation 1 Σ 1200 613 -587 1.958
HOClO Chlorous acid 3 A 978 767 -211 1.275
H3O+ hydronium 2 A1 954 771 -184 1.238
GeH2 germylene 1 A1 1856 926 -930 2.005
Cl3- trichloride anion 2 Σu 327 -115 -442 -2.848
F3- trifluoride anion 2 Σu 550 -507 -1057 -1.086
H2POH Phosphinous acid 9 A" 375 242 -133 1.548
Mg2 Magnesium diatomic 1 Σg 51 2 -49 25.493
Al2 Aluminum diatomic 1 Σg 286 455 170 0.628
ClS2 Sulfur chloride 1 A' 662 535 -127 1.239
AlN Aluminum nitride 1 Σ 747 594 -153 1.257
ONONO Nitrosyl nitrite 9 B2 380 693 313 0.549
NNS Nitrogen sulfide 2 Σ 752 503 -249 1.496