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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 CISD/3-21G
Calculated values were scaled by 0.939.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 352 152 0.568
CH3OH Methyl alcohol 12 A" 200 352 152 0.568
HNCO Isocyanic acid 4 A' 777 572 -205 1.358
HNCO Isocyanic acid 5 A' 577 479 -98 1.205
CHONH2 formamide 12 A" 289 427 139 0.676
CH3SCH3 Dimethyl sulfide 7 A1 282 233 -49 1.209
CHF2Cl difluorochloromethane 6 A' 413 338 -75 1.222
CH3COOCH3 methyl acetate 26 A" 136 108 -28 1.254
CBr2F2 Methane, dibromodifluoro- 3 A1 140 298 158 0.469
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 98 -20 1.202
C2H2N4 sym-tetrazine 13 B2u 883 550 -333 1.605
COFCl Carbonic chloride fluoride 4 A' 501 416 -85 1.205
C4H6O2 2,3-Butanedione 16 Au 48 73 25 0.662
C4H6O2 2,3-Butanedione 21 Bg 240 100 -140 2.401
C2H3NO3 Oxamic acid 3 A' 2600 3443 843 0.755
C2H3NO3 Oxamic acid 15 A' 328 264 -64 1.243
C2H3NO3 Oxamic acid 17 A" 815 642 -173 1.270
C2H3NO3 Oxamic acid 18 A" 745 604 -141 1.234
C2H3NO3 Oxamic acid 21 A" 162 105 -57 1.540
Cl2CS Thiophosgene 2 A1 505 412 -93 1.226
HCNO fulminic acid 3 Σ 1254 937 -317 1.338
HCNO fulminic acid 5 Π 224 486 262 0.461
C5H8 1,4-Pentadiene 16 A 137 299 162 0.458
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.268
COBr2 Carbonic dibromide 4 B1 757 483 -274 1.568
COBr2 Carbonic dibromide 6 B2 512 326 -186 1.572
Zn(CH3)2 dimethyl zinc 11 E' 134 -83 -217 -1.607
CH3SSCH3 Disulfide, dimethyl 10 A 509 407 -102 1.249
CH3SSCH3 Disulfide, dimethyl 11 A 240 189 -51 1.271
CH3SSCH3 Disulfide, dimethyl 13 A 117 73 -44 1.598
CH3SSCH3 Disulfide, dimethyl 23 B 274 221 -53 1.243
CH2D2 methane-d2 6 B1 3013 2184 -829 1.380
CH2D2 methane-d2 8 B2 2234 2953 719 0.757
CH2FCl fluorochloromethane 5 A' 760 613 -147 1.239
CH2FCl fluorochloromethane 6 A' 385 312 -73 1.234
CDCl3 trichloromethane-d 2 A1 659 547 -112 1.205
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.318
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.317
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.318
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.317
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.537
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 112 -59 1.527
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.537
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 112 -59 1.527
CD3Cl methyl chloride d3 3 A1 701 572 -129 1.225
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 224 80 0.643
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 224 80 0.643
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 224 80 0.643
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 224 80 0.643
GeO2 Germanium dioxide 3 Πu 196 -91 -287 -2.137
CCl2 dichloromethylene 1 A1 730 568 -162 1.285
CCl2 dichloromethylene 2 A1 335 263 -73 1.277
CCl2 dichloromethylene 3 B2 758 549 -209 1.381
COHCl Formyl chloride 4 A' 739 593 -146 1.245
COHCl Formyl chloride 5 A' 457 363 -94 1.259
SO2F2 Sulfuryl fluoride 1 A1 1269 1022 -247 1.241
SO2F2 Sulfuryl fluoride 3 A1 544 418 -126 1.302
SO2F2 Sulfuryl fluoride 4 A1 385 291 -94 1.323
SO2F2 Sulfuryl fluoride 5 A2 388 286 -102 1.355
SO2F2 Sulfuryl fluoride 7 B1 539 374 -165 1.442
SO2F2 Sulfuryl fluoride 8 B2 1502 1150 -352 1.306
SO2F2 Sulfuryl fluoride 9 B2 553 410 -143 1.350
OH- hydroxide anion 1 Σ 3738 2482 -1256 1.506
OH+ hydoxyl cation 1 Σ 3113 2578 -535 1.207
CCl+ carbon monochloride cation 1 Σ 1175 834 -341 1.409
SeS- selenium monosulfide anion 1 Σ 469 372 -97 1.260
SeS Selenium monosulfide 1 Σ 556 433 -122 1.282
C2Cl2+ dichloroacetylene cation 4 Πg 318 579 261 0.549
HClO4 perchloric acid 3 A' 1180 709 -471 1.664
HClO4 perchloric acid 4 A' 1038 618 -420 1.679
HClO4 perchloric acid 5 A' 711 514 -197 1.383
HClO4 perchloric acid 6 A' 569 323 -246 1.760
HClO4 perchloric acid 7 A' 548 303 -245 1.807
HClO4 perchloric acid 8 A' 405 233 -172 1.738
HClO4 perchloric acid 9 A" 1242 722 -520 1.721
HClO4 perchloric acid 10 A" 576 341 -235 1.692
HClO4 perchloric acid 11 A" 408 255 -153 1.602
HClO4 perchloric acid 12 A" 191 -245 -436 -0.781
KH Potassium hydride 1 Σ 984 788 -196 1.249
DCl Hydrochloric acid-d 1 Σ 2145 1751 -395 1.225
SOCl2 thionyl chloride 2 A' 492 367 -125 1.341
SOCl2 thionyl chloride 3 A' 344 245 -99 1.406
SOCl2 thionyl chloride 4 A' 194 117 -77 1.652
SOCl2 thionyl chloride 5 A" 455 361 -94 1.260
SOCl2 thionyl chloride 6 A" 284 198 -86 1.432
O2+ diatomic oxygen cation 1 Σg 1906 1341 -565 1.421
O2+ diatomic oxygen cation 1 Σg 1906 1341 -565 1.421
O2+ diatomic oxygen cation 1 Σg 1906 1341 -565 1.421
O2+ diatomic oxygen cation 1 Σg 1906 1341 -565 1.421
Cl2 Chlorine diatomic 1 Σg 560 402 -157 1.391
Cl2 Chlorine diatomic 1 Σg 560 402 -157 1.391
HCl+ hydrogen chloride cation 1 Σ 2674 2134 -540 1.253
FOOF Perfluoroperoxide 4 A 202 135 -67 1.501
FOOF Perfluoroperoxide 5 B 614 974 360 0.630
SF4 Sulfur tetrafluoride 4 A1 228 134 -94 1.701
BeF2 Beryllium fluoride 3 Πu 343 259 -84 1.325
KF Potassium Fluoride 1 Σ 428 348 -80 1.229
HN3 hydrogen azide 4 A' 1151 928 -222 1.240
HN3 hydrogen azide 6 A" 607 502 -105 1.209
MgF2 Magnesium fluoride 3 Πu 165 128 -37 1.288
F2SO Thionyl Fluoride 1 A' 1335 1090 -245 1.225
F2SO Thionyl Fluoride 3 A' 530 426 -105 1.246
F2SO Thionyl Fluoride 4 A' 378 295 -82 1.279
F2SO Thionyl Fluoride 6 A" 393 312 -81 1.260
FOOF Perfluoroperoxide 1 A 1210 975 -235 1.241
HI Hydrogen iodide 1 Σ 2309 1919 -390 1.203
HBr hydrogen bromide 1 Σ 2649 2101 -548 1.261
HBr+ hydrogen bromide cation 1 Σ 2442 1899 -543 1.286
BrF5 bromine pentafluoride 6 B2 281 219 -62 1.280
BrF5 bromine pentafluoride 9 E 237 197 -40 1.204
IBr Iodine monobromide 1 Σ 269 208 -61 1.293
ICl Iodine monochloride 1 Σ 384 293 -91 1.309
S8 Octasulfur 2 A1 218 156 -62 1.394
S8 Octasulfur 4 B2 243 185 -58 1.317
S8 Octasulfur 5 E1 471 378 -93 1.246
S8 Octasulfur 6 E1 191 140 -51 1.364
S8 Octasulfur 8 E2 152 118 -34 1.290
S8 Octasulfur 9 E2 56 42 -14 1.331
S8 Octasulfur 11 E3 248 176 -72 1.407
N2O3 Dinitrogen trioxide 1 A' 1832 1496 -336 1.224
N2O3 Dinitrogen trioxide 6 A' 241 362 121 0.666
N2O3 Dinitrogen trioxide 9 A" 63 151 88 0.418
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.329
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.329
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.329
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.329
SCl2 Sulfur dichloride 2 A1 208 138 -70 1.509
SCl2 Sulfur dichloride 2 A1 208 138 -70 1.509
SCl2 Sulfur dichloride 2 A1 208 138 -70 1.509
SCl2 Sulfur dichloride 2 A1 208 138 -70 1.509
SCl2 Sulfur dichloride 3 B2 535 404 -131 1.324
SCl2 Sulfur dichloride 3 B2 535 404 -131 1.324
SCl2 Sulfur dichloride 3 B2 535 404 -131 1.324
SCl2 Sulfur dichloride 3 B2 535 404 -131 1.324
GeS2 Germanium disulfide 2 Σu 653 541 -113 1.208
LiK Lithium Potassium 1 Σ 207 172 -35 1.200
NaK Sodium Potassium 1 Σ 124 101 -23 1.229
GeCl2 Germanium dichloride 2 A1 160 130 -30 1.230
S8 Octasulfur 1 A1 475 377 -98 1.260
Cu2 Copper dimer 1 Σg 265 97 -168 2.731
NCl nitrogen monochloride 1 Σ 828 597 -231 1.387
PS+ phosphorus monosulfide cation 1 Σ 845 649 -196 1.301
D2S Hydrogen sulfide-d2 3 B2 1999 1643 -356 1.217
S3- Sulfur trimer anion 3 B2 594 -463 -1057 -1.284
S3 Sulfur trimer 1 A1 581 437 -144 1.328
S3 Sulfur trimer 2 A1 281 190 -91 1.482
S3 Sulfur trimer 3 B2 680 560 -120 1.213
Li2O dilithium oxide 3 Πu 112 90 -22 1.243
C3 carbon trimer 3 Πu 63 -91 -154 -0.697
CaOH Calcium monohydroxide 2 Σ 353 596 243 0.592
CaOH Calcium monohydroxide 3 Π 609 405 -204 1.504
P2 Phosphorus diatomic 1 Σg 781 649 -132 1.203
P2 Phosphorus diatomic 1 Σg 781 649 -132 1.203
SF5Cl sulfur chloropentafluoride 5 B1 625 376 -249 1.660
SF5Cl sulfur chloropentafluoride 7 B2 505 245 -260 2.064
SF5Cl sulfur chloropentafluoride 9 E 579 442 -137 1.311
SF5Cl sulfur chloropentafluoride 10 E 441 320 -121 1.380
SF5Cl sulfur chloropentafluoride 11 E 397 179 -218 2.212
DO Hydroxyl-d 1 Σ 2720 2226 -494 1.222
AlCl Aluminum monochloride 1 Σ 482 390 -92 1.236
SiH- silicon monohydride anion 1 Σ 2175 1574 -601 1.382
SiH- silicon monohydride anion 1 Σ 2175 1573 -602 1.383
SiH- silicon monohydride anion 1 Σ 2175 1574 -601 1.382
SiH- silicon monohydride anion 1 Σ 2175 1573 -602 1.383
SF5Cl sulfur chloropentafluoride 3 A1 602 489 -113 1.231
SF5Cl sulfur chloropentafluoride 4 A1 402 302 -100 1.330
SF2 sulfur difluoride 2 A1 355 292 -63 1.214
CaF Calcuium monofluoride 1 Σ 581 450 -131 1.292
BrCl Bromine monochloride 1 Σ 444 339 -105 1.311
SCl sulfur monochloride 1 Σ 575 461 -114 1.246
SCl sulfur monochloride 1 Σ 575 461 -114 1.246
PH- phosphorus monohydride anion 1 Σ 2230 1826 -404 1.221
AlH+ aluminum monohydride cation 1 Σ 1620 1288 -332 1.258
NBr nitrogen monobromide 1 Σ 692 545 -147 1.270
ZnH2 Zinc hydride 2 Σu 1889 1457 -432 1.297
ZnH2 Zinc hydride 3 Πu 633 46 -587 13.790
DF Hydrofluoric acid-d 1 Σ 2998 2531 -467 1.184
CHBr bromomethylene 3 A' 676 544 -132 1.242
NH2- amino anion 1 A1 3122 2470 -652 1.264
NH2- amino anion 3 B2 3190 2498 -693 1.277
KrF2 Krypton difluoride 1 Σg 449 291 -158 1.545
KrF2 Krypton difluoride 3 Πu 235 171 -64 1.371
HS2 Thiosulfeno radical 1 A' 2688 2257 -431 1.191
HS2 Thiosulfeno radical 3 A' 596 454 -143 1.314
ClONO2 Chlorine nitrate 1 A' 1737 1406 -331 1.235
ClONO2 Chlorine nitrate 9 A" 124 94 -30 1.314
HSe Selenium monohydride 1 Σ 2400 1954 -446 1.228
CaCl calcium monochloride 1 Σ 368 289 -79 1.273
H3O+ hydronium 2 A1 954 301 -654 3.175
SCN thiocyanato radical 2 Σ 762 626 -136 1.217
CHBr bromomethylene 3 A' 733 609 -124 1.203
CaH Calcium monohydride 1 Σ 1298 1019 -279 1.274
CaH Calcium monohydride 1 Σ 1298 1019 -279 1.274
CaH Calcium monohydride 1 Σ 1298 1019 -279 1.274
CaH Calcium monohydride 1 Σ 1298 1019 -279 1.274
BBr Boron monobromide 1 Σ 684 496 -189 1.381
OBrO OBrO 1 A1 799 644 -155 1.241
OBrO OBrO 3 B2 849 706 -142 1.202
NCO isocyanato radical 1 Σ 1921 1590 -331 1.208
GeH2 germylene 1 A1 1856 834 -1022 2.224
GeH2 germylene 2 A1 916 1671 755 0.548
SiCl3 trichlorosilyl radical 1 A1 470 370 -100 1.271
SiCl3 trichlorosilyl radical 3 E 582 473 -109 1.230
H2POH Phosphinous acid 9 A" 375 213 -162 1.760
Mg2 Magnesium diatomic 1 Σg 51 26 -25 1.941
ZnCH3 Zinc monomethyl 6 E 315 601 286 0.524
NNS Nitrogen sulfide 2 Σ 752 535 -217 1.406
BrONO Bromine nitrite 1 A' 1723 1417 -307 1.217
H2OH2O water dimer 6 A' 311 485 174 0.642
H2OH2O water dimer 7 A' 143 253 110 0.565
H2OH2O water dimer 8 A' 103 203 100 0.508
H2OH2O water dimer 10 A" 523 778 255 0.672
H2OH2O water dimer 11 A" 108 207 99 0.522
H2OH2O water dimer 12 A" 88 133 45 0.661
ONONO Nitrosyl nitrite 6 B1 140 113 -27 1.242
ONONO Nitrosyl nitrite 7 B2 1697 1406 -291 1.207
ONONO Nitrosyl nitrite 9 B2 380 621 241 0.612