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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 CID/3-21G
Calculated values were scaled by 0.9316.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 348 148 0.575
CHONH2 formamide 12 A" 289 421 132 0.686
CHF2Cl difluorochloromethane 6 A' 413 337 -75 1.224
CBr2F2 Methane, dibromodifluoro- 3 A1 140 297 157 0.471
CH3COOCH3 methyl acetate 26 A" 136 111 -25 1.228
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 98 -20 1.210
CO2 Carbon dioxide 3 Πu 667 550 -117 1.214
C2H2N4 sym-tetrazine 13 B2u 883 558 -325 1.582
C2H3NO3 Oxamic acid 3 A' 2600 3422 822 0.760
C2H3NO3 Oxamic acid 15 A' 328 263 -65 1.248
C2H3NO3 Oxamic acid 16 A" 984 820 -164 1.200
C2H3NO3 Oxamic acid 17 A" 815 635 -180 1.283
C2H3NO3 Oxamic acid 18 A" 745 596 -149 1.250
C2H3NO3 Oxamic acid 21 A" 162 104 -58 1.551
COFCl Carbonic chloride fluoride 4 A' 501 415 -86 1.207
COFCl Carbonic chloride fluoride 5 A' 415 345 -70 1.203
Cl2CS Thiophosgene 2 A1 505 412 -93 1.224
HCNO fulminic acid 3 Σ 1254 948 -306 1.323
HCNO fulminic acid 5 Π 224 489 264 0.459
C4H6O2 2,3-Butanedione 16 Au 48 73 25 0.655
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.378
C5H8 1,4-Pentadiene 16 A 137 297 160 0.462
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.277
CH2FCl fluorochloromethane 5 A' 760 616 -144 1.233
CH2FCl fluorochloromethane 6 A' 385 312 -73 1.233
CH3SSCH3 Disulfide, dimethyl 10 A 509 405 -104 1.256
CH3SSCH3 Disulfide, dimethyl 11 A 240 188 -52 1.276
CH3SSCH3 Disulfide, dimethyl 13 A 117 73 -44 1.613
CH3SSCH3 Disulfide, dimethyl 23 B 274 220 -54 1.247
COBr2 Carbonic dibromide 4 B1 757 481 -276 1.575
COBr2 Carbonic dibromide 6 B2 512 326 -186 1.571
CH2D2 methane-d2 6 B1 3013 2175 -838 1.385
CH2D2 methane-d2 8 B2 2234 2941 707 0.760
CDCl3 trichloromethane-d 2 A1 659 545 -114 1.208
CDCl3 trichloromethane-d 3 A1 369 307 -62 1.200
GeO2 Germanium dioxide 3 Πu 196 -98 -293 -2.003
ZnS Zinc sulfide 1 Σ 459 381 -78 1.204
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.647
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.647
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.647
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.647
CD3Cl methyl chloride d3 3 A1 701 577 -124 1.214
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.328
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.328
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.328
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.328
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.561
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.551
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.561
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.551
CCl2 dichloromethylene 1 A1 730 568 -162 1.285
CCl2 dichloromethylene 2 A1 335 264 -71 1.269
CCl2 dichloromethylene 3 B2 758 549 -209 1.381
CH3 Methyl radical 2 A2" 606 415 -191 1.461
OH- hydroxide anion 1 Σ 3738 2511 -1228 1.489
SO2F2 Sulfuryl fluoride 9 B2 553 410 -143 1.350
SO2F2 Sulfuryl fluoride 8 B2 1502 1153 -349 1.302
SO2F2 Sulfuryl fluoride 7 B1 539 374 -165 1.441
SO2F2 Sulfuryl fluoride 5 A2 388 286 -102 1.358
SO2F2 Sulfuryl fluoride 4 A1 385 291 -94 1.324
SO2F2 Sulfuryl fluoride 3 A1 544 419 -125 1.299
SO2F2 Sulfuryl fluoride 1 A1 1269 1023 -246 1.240
COHCl Formyl chloride 5 A' 457 364 -93 1.257
COHCl Formyl chloride 4 A' 739 594 -145 1.244
CCl+ carbon monochloride cation 1 Σ 1175 880 -295 1.334
OH+ hydoxyl cation 1 Σ 3113 2620 -494 1.189
OH Hydroxyl radical 1 Σ 3738 3077 -661 1.215
KH Potassium hydride 1 Σ 984 810 -174 1.214
O2 Oxygen diatomic 1 Σg 1580 1309 -271 1.207
HClO4 perchloric acid 11 A" 408 254 -154 1.604
HClO4 perchloric acid 12 A" 191 -241 -432 -0.794
HCl Hydrogen chloride 1 Σ 2991 2439 -551 1.226
HCl+ hydrogen chloride cation 1 Σ 2674 2158 -515 1.239
C2Cl2+ dichloroacetylene cation 4 Πg 318 574 257 0.553
HF Hydrogen fluoride 1 Σ 4138 3490 -648 1.186
HClO4 perchloric acid 3 A' 1180 697 -483 1.694
HClO4 perchloric acid 4 A' 1038 621 -417 1.671
O2+ diatomic oxygen cation 1 Σg 1906 1357 -549 1.405
O2+ diatomic oxygen cation 1 Σg 1906 1357 -549 1.405
O2+ diatomic oxygen cation 1 Σg 1906 1357 -549 1.405
O2+ diatomic oxygen cation 1 Σg 1906 1357 -549 1.405
Cl2 Chlorine diatomic 1 Σg 560 406 -154 1.380
KF Potassium Fluoride 1 Σ 428 353 -75 1.211
HClO4 perchloric acid 5 A' 711 500 -211 1.423
HClO4 perchloric acid 6 A' 569 322 -247 1.769
HClO4 perchloric acid 7 A' 548 301 -247 1.820
HClO4 perchloric acid 8 A' 405 234 -171 1.732
HClO4 perchloric acid 9 A" 1242 714 -528 1.739
HClO4 perchloric acid 10 A" 576 340 -236 1.696
SO2 Sulfur dioxide 1 A1 1151 959 -192 1.200
SO2 Sulfur dioxide 2 A1 518 430 -88 1.204
MgF2 Magnesium fluoride 3 Πu 165 128 -37 1.285
F2SO Thionyl Fluoride 1 A' 1335 1100 -235 1.214
F2SO Thionyl Fluoride 3 A' 530 427 -103 1.242
F2SO Thionyl Fluoride 4 A' 378 297 -80 1.270
F2SO Thionyl Fluoride 6 A" 393 311 -81 1.261
SOCl2 thionyl chloride 2 A' 492 364 -128 1.353
SOCl2 thionyl chloride 3 A' 344 245 -99 1.405
SOCl2 thionyl chloride 4 A' 194 117 -77 1.663
HBr hydrogen bromide 1 Σ 2649 2100 -549 1.262
HBr+ hydrogen bromide cation 1 Σ 2442 1927 -514 1.267
SOCl2 thionyl chloride 5 A" 455 356 -99 1.279
SOCl2 thionyl chloride 6 A" 284 196 -88 1.452
BeF2 Beryllium fluoride 3 Πu 343 258 -84 1.326
HN3 hydrogen azide 4 A' 1151 928 -222 1.240
HN3 hydrogen azide 6 A" 607 497 -110 1.222
SF4 Sulfur tetrafluoride 4 A1 228 132 -96 1.722
IBr Iodine monobromide 1 Σ 269 208 -60 1.289
ClF+ clorine monofluoride cation 1 Σ 870 1456 586 0.598
NaK Sodium Potassium 1 Σ 124 102 -22 1.213
FOOF Perfluoroperoxide 1 A 1210 977 -233 1.238
FOOF Perfluoroperoxide 4 A 202 131 -71 1.542
FOOF Perfluoroperoxide 5 B 614 977 363 0.629
N2O3 Dinitrogen trioxide 1 A' 1832 1494 -338 1.226
N2O3 Dinitrogen trioxide 6 A' 241 361 120 0.668
N2O3 Dinitrogen trioxide 9 A" 63 150 87 0.421
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.330
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.330
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.330
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.330
SCl2 Sulfur dichloride 2 A1 208 138 -70 1.506
SCl2 Sulfur dichloride 2 A1 208 138 -70 1.506
SCl2 Sulfur dichloride 2 A1 208 138 -70 1.506
SCl2 Sulfur dichloride 2 A1 208 138 -70 1.506
SCl2 Sulfur dichloride 3 B2 535 405 -130 1.322
SCl2 Sulfur dichloride 3 B2 535 405 -130 1.322
HI Hydrogen iodide 1 Σ 2309 1917 -392 1.204
SCl2 Sulfur dichloride 3 B2 535 405 -130 1.322
SCl2 Sulfur dichloride 3 B2 535 405 -130 1.322
GeCl2 Germanium dichloride 2 A1 160 130 -30 1.230
BrF5 bromine pentafluoride 6 B2 281 219 -62 1.281
BrF5 bromine pentafluoride 9 E 237 196 -41 1.207
ICl Iodine monochloride 1 Σ 384 296 -88 1.297
NO Nitric oxide 1 Σ 1904 3329 1425 0.572
S8 Octasulfur 1 A1 475 374 -101 1.268
S8 Octasulfur 2 A1 218 155 -63 1.403
S8 Octasulfur 4 B2 243 184 -59 1.323
S8 Octasulfur 5 E1 471 375 -96 1.255
S8 Octasulfur 6 E1 191 139 -52 1.373
S8 Octasulfur 8 E2 152 117 -35 1.295
S8 Octasulfur 9 E2 56 41 -15 1.350
C3 carbon trimer 3 Πu 63 -103 -166 -0.616
S8 Octasulfur 11 E3 248 175 -73 1.418
BrCl Bromine monochloride 1 Σ 444 341 -103 1.302
BrF+ bromine fluoride cation 1 Σ 750 1166 416 0.643
CaOH Calcium monohydroxide 2 Σ 353 597 244 0.591
CaOH Calcium monohydroxide 3 Π 609 409 -200 1.489
P2 Phosphorus diatomic 1 Σg 781 650 -131 1.202
H3O+ hydronium 2 A1 954 311 -643 3.065
PS+ phosphorus monosulfide cation 1 Σ 845 669 -176 1.263
S3- Sulfur trimer anion 3 B2 594 -926 -1520 -0.642
S3 Sulfur trimer 1 A1 581 444 -137 1.308
S3 Sulfur trimer 2 A1 281 193 -88 1.453
KrF2 Krypton difluoride 1 Σg 449 349 -100 1.288
KrF2 Krypton difluoride 3 Πu 235 187 -48 1.256
SiH- silicon monohydride anion 1 Σ 2175 1586 -589 1.372
SiH- silicon monohydride anion 1 Σ 2175 1585 -590 1.372
SiH- silicon monohydride anion 1 Σ 2175 1586 -589 1.372
SiH- silicon monohydride anion 1 Σ 2175 1585 -590 1.372
CaCl calcium monochloride 1 Σ 368 288 -80 1.278
SF5Cl sulfur chloropentafluoride 3 A1 602 487 -115 1.237
SF5Cl sulfur chloropentafluoride 4 A1 402 300 -102 1.339
SF5Cl sulfur chloropentafluoride 5 B1 625 374 -251 1.669
SF5Cl sulfur chloropentafluoride 7 B2 505 244 -261 2.073
SF5Cl sulfur chloropentafluoride 9 E 579 439 -140 1.318
SF5Cl sulfur chloropentafluoride 10 E 441 318 -123 1.387
SF5Cl sulfur chloropentafluoride 11 E 397 179 -218 2.223
HSe Selenium monohydride 1 Σ 2400 1964 -436 1.222
AlCl Aluminum monochloride 1 Σ 482 388 -94 1.242
NH2- amino anion 1 A1 3122 2477 -645 1.260
NH2- amino anion 3 B2 3190 2512 -678 1.270
BBr Boron monobromide 1 Σ 684 496 -188 1.379
SCN thiocyanato radical 1 Σ 1942 2409 467 0.806
SCN thiocyanato radical 2 Σ 762 615 -147 1.238
SF2 sulfur difluoride 2 A1 355 292 -63 1.215
CaF Calcuium monofluoride 1 Σ 581 445 -136 1.306
SO+ sulfur monoxide cation 1 Σ 1360 1100 -260 1.236
HOClO Chlorous acid 1 A 3557 3067 -489 1.160
HOClO Chlorous acid 3 A 978 639 -339 1.531
PH- phosphorus monohydride anion 1 Σ 2230 1836 -394 1.215
ZnH2 Zinc hydride 2 Σu 1889 1446 -443 1.306
ZnH2 Zinc hydride 3 Πu 633 102 -530 6.183
DF Hydrofluoric acid-d 1 Σ 2998 2530 -468 1.185
CaH Calcium monohydride 1 Σ 1298 1050 -248 1.237
CaH Calcium monohydride 1 Σ 1298 1050 -248 1.237
CaH Calcium monohydride 1 Σ 1298 1050 -248 1.237
CaH Calcium monohydride 1 Σ 1298 1050 -248 1.237
HS2 Thiosulfeno radical 1 A' 2688 2252 -436 1.193
CHBr bromomethylene 3 A' 733 610 -123 1.202
ClONO2 Chlorine nitrate 1 A' 1737 1433 -304 1.212
SiCl3 trichlorosilyl radical 1 A1 470 370 -100 1.271
SiCl3 trichlorosilyl radical 3 E 582 473 -109 1.231
NNS Nitrogen sulfide 2 Σ 752 524 -228 1.434
ClONO2 Chlorine nitrate 9 A" 124 92 -31 1.341
CHBr bromomethylene 3 A' 676 543 -133 1.245
H2POH Phosphinous acid 9 A" 375 213 -162 1.760
GeH2 germylene 1 A1 1856 833 -1023 2.228
GeH2 germylene 2 A1 916 1669 753 0.549
Mg2 Magnesium diatomic 1 Σg 51 26 -25 1.962
ZnCH3 Zinc monomethyl 6 E 315 597 282 0.527
BrONO Bromine nitrite 1 A' 1723 1417 -306 1.216
OBrO OBrO 1 A1 799 651 -148 1.227
ONONO Nitrosyl nitrite 6 B1 140 112 -28 1.250
ONONO Nitrosyl nitrite 7 B2 1697 1404 -294 1.209
ONONO Nitrosyl nitrite 9 B2 380 620 240 0.613
NCO isocyanato radical 1 Σ 1921 1500 -422 1.281
H2OH2O water dimer 6 A' 311 477 166 0.651
H2OH2O water dimer 7 A' 143 249 106 0.575
H2OH2O water dimer 8 A' 103 200 97 0.515
H2OH2O water dimer 10 A" 523 771 248 0.679
H2OH2O water dimer 11 A" 108 204 96 0.529
H2OH2O water dimer 12 A" 88 133 45 0.663