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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 BLYP/cc-pVTZ
Calculated values were scaled by 0.997.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COCH3 Acetone 12 A2 77 12 -65 6.541
CH3COOH Acetic acid 18 A" 93 68 -25 1.368
CH3OH Methyl alcohol 12 A" 200 296 96 0.676
CH3OH Methyl alcohol 12 A" 200 297 97 0.673
CH3OH Methyl alcohol 12 A" 200 296 96 0.676
CH3OH Methyl alcohol 12 A" 200 297 97 0.673
CH3CONH2 Acetamide 20 A 259 121 -138 2.138
CHONH2 formamide 12 A" 289 180 -109 1.608
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.218
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.216
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.218
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.216
CH3COCl Acetyl Chloride 15 A" 166 124 -42 1.339
CH3COOCH3 methyl acetate 27 A" 110 10 -100 11.200
CBr2F2 Methane, dibromodifluoro- 3 A1 140 302 162 0.464
C3F8 perfluoropropane 13 A2 276 216 -60 1.280
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 98 -20 1.204
C3H6O 2-Propen-1-ol 23 A 277 222 -55 1.250
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.690
CH3OCHO methyl formate 18 A" 130 103 -27 1.268
C4H8O Furan, tetrahydro- 17 A 286 237 -49 1.206
C4H8O2 1,4-Dioxane 19 Au 288 236 -52 1.220
C5H8 Cyclopentene 18 A' 254 122 -132 2.089
C2H2N4 sym-tetrazine 18 B3u 254 165 -89 1.543
C4H6O2 2,3-Butanedione 21 Bg 240 108 -132 2.225
C4H6O2 2,3-Butanedione 9 Ag 614 493 -121 1.245
C3H6O Oxetane 23 B2 1228 953 -275 1.288
Cl2CS Thiophosgene 5 B2 816 674 -142 1.210
C2H3NO3 Oxamic acid 16 A" 984 792 -192 1.242
C2H3NO3 Oxamic acid 17 A" 815 655 -160 1.244
C2H3NO3 Oxamic acid 18 A" 745 615 -130 1.211
C2H3NO3 Oxamic acid 21 A" 162 61 -101 2.642
C3H6O Oxetane 18 B1 90 66 -24 1.362
C2H3NO3 Oxamic acid 3 A' 2600 3470 870 0.749
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.267
C3H6O Oxetane 12 A2 986 820 -166 1.202
CBr4 Carbon tetrabromide 3 T2 672 554 -118 1.213
C5H8 1,4-Pentadiene 16 A 137 295 158 0.464
C6H10 1,5-Hexadiene 14 Ag 351 257 -94 1.364
C6H10 1,5-Hexadiene 29 Bg 264 185 -79 1.428
COBr2 Carbonic dibromide 4 B1 757 488 -269 1.550
COBr2 Carbonic dibromide 6 B2 512 313 -199 1.635
CH3ONO Methyl nitrite 9 A' 627 479 -148 1.309
CH3ONO Methyl nitrite 15 A" 186 126 -60 1.472
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 187 -40 1.214
CH2D2 methane-d2 6 B1 3013 2256 -757 1.336
CH2D2 methane-d2 8 B2 2234 3048 814 0.733
C2F2 difluoroacetylene 4 Πg 270 188 -82 1.434
C4H6O Cyclobutanone 12 A2 1163 913 -250 1.274
C4H6O Cyclobutanone 13 A2 909 605 -304 1.503
C4H6O Cyclobutanone 20 B1 63 26 -37 2.394
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 350 -106 1.302
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 351 -105 1.301
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 350 -106 1.302
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 351 -105 1.301
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.690
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.690
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.690
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.690
CH3OO methylperoxy radical 12 A" 170 122 -48 1.395
CH2OH Hydroxymethyl radical 9 A 234 421 187 0.555
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 870 -266 1.305
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 153 -111 1.720
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 103 -255 3.475
C4H6 Methylenecyclopropane 17 B1 360 276 -84 1.304
C3H3 Propargyl radical 7 B1 490 404 -86 1.213
C2Cl2+ dichloroacetylene cation 5 Πu 233 180 -53 1.296
HClO4 perchloric acid 7 A' 548 448 -100 1.223
HClO4 perchloric acid 12 A" 191 146 -45 1.312
BF3+ boron trifluoride cation 3 E' 1662 1111 -551 1.496
BF3+ boron trifluoride cation 4 E' 411 268 -143 1.532
SOCl2 thionyl chloride 4 A' 194 154 -40 1.260
F2SO Thionyl Fluoride 4 A' 378 308 -70 1.225
AsH3+ Arsine cation 2 A1 452 687 235 0.658
BrF3 Bromine trifluoride 3 A1 242 188 -54 1.286
BrF5 bromine pentafluoride 3 A1 369 296 -73 1.248
BrF5 bromine pentafluoride 6 B2 281 186 -95 1.514
BrF5 bromine pentafluoride 8 E 415 344 -71 1.207
ClF3 Chlorine trifluoride 3 A1 328 242 -86 1.357
ClF3 Chlorine trifluoride 6 B2 442 348 -94 1.272
Cl2O Dichlorine monoxide 3 B2 686 530 -156 1.294
S2Cl2 Disulfur dichloride 2 A 466 388 -78 1.202
S2Cl2 Disulfur dichloride 5 B 461 373 -88 1.235
NCl3 nitrogen trichloride 3 E 642 494 -148 1.298
PCl5 Phosphorus pentachloride 2 A1' 370 248 -122 1.492
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.287
S8 Octasulfur 3 B1 411 286 -125 1.439
S8 Octasulfur 10 E3 437 334 -103 1.308
N2O4 Dinitrogen tetroxide 9 B2u 265 180 -85 1.470
N2O3 Dinitrogen trioxide 9 A" 63 131 68 0.481
NO3 Nitrogen trioxide 3 E' 1492 1144 -348 1.304
S3- Sulfur trimer anion 3 B2 594 493 -101 1.204
SiH- silicon monohydride anion 1 Σ 2175 1716 -459 1.267
SiH- silicon monohydride anion 1 Σ 2175 1716 -459 1.267
SiH- silicon monohydride anion 1 Σ 2175 1716 -459 1.267
SiH- silicon monohydride anion 1 Σ 2175 1716 -459 1.267
SF5Cl sulfur chloropentafluoride 4 A1 402 330 -72 1.217
SF5Cl sulfur chloropentafluoride 5 B1 625 440 -185 1.419
SF5Cl sulfur chloropentafluoride 7 B2 505 293 -212 1.725
SF5Cl sulfur chloropentafluoride 11 E 397 232 -165 1.714
ClONO2 Chlorine nitrate 7 A' 273 210 -63 1.303
Cl3- trichloride anion 2 Σu 327 262 -65 1.248
BrOBr Bromine oxide 3 B2 629 506 -123 1.244
GeH2 germylene 1 A1 1856 905 -951 2.051
GeH2 germylene 2 A1 916 1791 875 0.511
H2OH2O water dimer 8 A' 103 155 52 0.663
H2OH2O water dimer 11 A" 108 169 61 0.640
H2OH2O water dimer 12 A" 88 61 -27 1.437
H2POH Phosphinous acid 9 A" 375 242 -133 1.551
ClS2 Sulfur chloride 2 A' 450 372 -78 1.211