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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/3-21G*
Calculated values were scaled by 0.9935.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.688
CH3OH Methyl alcohol 1 A' 3681 3267 -414 1.127
CH3OH Methyl alcohol 1 A' 3681 3262 -419 1.128
CH3OH Methyl alcohol 1 A' 3681 3267 -414 1.127
CH3OH Methyl alcohol 1 A' 3681 3262 -419 1.128
CH3OH Methyl alcohol 12 A" 200 388 188 0.515
CH3OH Methyl alcohol 12 A" 200 394 194 0.507
CH3OH Methyl alcohol 12 A" 200 388 188 0.515
CH3OH Methyl alcohol 12 A" 200 394 194 0.507
CHCl3 Chloroform 5 E 774 617 -157 1.255
CH3COOH Acetic acid 18 A" 93 74 -19 1.261
CH3COOH Acetic acid 11 A' 657 534 -123 1.231
CH3CONH2 Acetamide 20 A 259 399 140 0.649
CH3CCl3 Ethane, 1,1,1-trichloro- 10 E 724 592 -132 1.223
CCl4 Carbon tetrachloride 3 T2 776 627 -149 1.238
C2H6O2S Dimethyl sulfone 13 A2 326 255 -71 1.281
C2H6O2S Dimethyl sulfone 20 B1 262 210 -52 1.245
HCN+ hydrogen cyanide cation 3 Π 760 1212 452 0.627
CH2ClBr Methane, bromochloro- 4 A' 744 614 -130 1.212
CH2Cl2 Methylene chloride 9 B2 758 609 -149 1.244
CHONH2 formamide 12 A" 289 449 160 0.643
HNCO Isocyanic acid 4 A' 777 623 -153 1.246
CHF2Cl difluorochloromethane 6 A' 413 336 -77 1.229
CHF2Cl difluorochloromethane 4 A' 812 672 -140 1.209
CCl2O Phosgene 5 B2 849 659 -190 1.288
CBr2F2 Methane, dibromodifluoro- 3 A1 140 304 164 0.461
CBrCl3 Methane, bromotrichloro- 4 E 775 617 -158 1.256
CH3COCl Acetyl Chloride 9 A' 445 364 -81 1.224
CFCl3 Trichloromonofluoromethane 4 E 847 665 -182 1.274
CF2Cl2 difluorodichloromethane 6 B1 902 715 -187 1.262
CF2Cl2 difluorodichloromethane 7 B1 437 363 -74 1.203
CF3Cl Methane, chlorotrifluoro- 3 A1 476 387 -89 1.229
C3F8 perfluoropropane 13 A2 276 202 -74 1.369
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 515 -117 1.227
CH3COOCH3 methyl acetate 26 A" 136 87 -49 1.555
CH3COOCH3 methyl acetate 27 A" 110 33 -77 3.299
CH3OCHO methyl formate 18 A" 130 90 -40 1.445
C3H6O 2-Propen-1-ol 1 A 3675 3268 -407 1.125
C3H6O 2-Propen-1-ol 22 A 377 302 -76 1.251
C3H6O 2-Propen-1-ol 24 A 188 103 -85 1.818
C2H2O2 Ethanedial 7 Au 127 195 68 0.651
CH3CH2CHO Propanal 24 A" 135 106 -29 1.276
C4H9N Pyrrolidine 36 A" 65 49 -16 1.323
CO2 Carbon dioxide 3 Πu 667 551 -116 1.210
C5H8 Cyclopentene 18 A' 254 112 -142 2.260
C4H8 cyclobutane 6 A1 199 151 -48 1.321
CH2N4 1H-Tetrazole 10 A' 969 751 -218 1.290
CH2N4 1H-Tetrazole 11 A' 925 679 -246 1.362
C2H4O3 trioxolane124 19 B 926 756 -170 1.225
C2H4O3 trioxolane124 21 B 193 148 -45 1.307
C2H2N4 sym-tetrazine 5 Au 335 266 -69 1.260
C2H2N4 sym-tetrazine 13 B2u 883 636 -247 1.388
C2H2N4 sym-tetrazine 18 B3u 254 114 -140 2.230
N2H4 Hydrazine 6 A 780 615 -165 1.268
C2N2 Cyanogen 4 Πg 503 778 275 0.647
C3H6O Oxetane 7 A1 1018 809 -209 1.259
C4H6O2 2,3-Butanedione 21 Bg 240 -22 -262 -10.867
C4H6O2 2,3-Butanedione 16 Au 48 -42 -90 -1.147
Cl2CS Thiophosgene 5 B2 816 620 -196 1.315
C5H12 Propane, 2,2-dimethyl- 12 T1 203 322 119 0.631
C2H3NO3 Oxamic acid 3 A' 2600 3273 673 0.794
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.300
C2H3NO3 Oxamic acid 16 A" 984 812 -172 1.212
C2H3NO3 Oxamic acid 17 A" 815 659 -156 1.237
C2H3NO3 Oxamic acid 21 A" 162 114 -48 1.415
C3H6O Oxetane 23 B2 1228 918 -310 1.337
C3O2 Carbon suboxide 7 Πu 61 153 92 0.398
HCNO fulminic acid 5 Π 224 497 273 0.451
C5H8 1,4-Pentadiene 16 A 137 302 165 0.454
C5H8 1,4-Pentadiene 17 A 102 82 -20 1.246
CH2FCl fluorochloromethane 5 A' 760 613 -147 1.239
COBr2 Carbonic dibromide 4 B1 757 507 -250 1.492
COBr2 Carbonic dibromide 6 B2 512 315 -197 1.627
CH3NO3 Methyl nitrate 11 A' 578 469 -109 1.232
CH3NO3 Methyl nitrate 16 A" 758 608 -150 1.248
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.217
CH3ONO Methyl nitrite 15 A" 186 108 -78 1.717
CDCl3 trichloromethane-d 5 E 749 607 -142 1.233
C4H4 cyclobutadiene 14 B2u 719 584 -135 1.231
CH2D2 methane-d2 8 B2 2234 3051 817 0.732
CH2D2 methane-d2 6 B1 3013 2256 -757 1.335
LiOH lithium hydroxide 3 Π 257 394 137 0.651
NaOH sodium hydroxide 3 Π 300 105 -195 2.857
CuO Copper Monoxide 1 Σ 640 957 316 0.669
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.656
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.657
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.656
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.657
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.328
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.328
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.328
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.328
CCl2 dichloromethylene 3 B2 758 540 -218 1.405
CH3OO methylperoxy radical 12 A" 170 127 -43 1.338
CH3 Methyl radical 2 A2" 606 482 -124 1.257
CH3 Methyl radical 2 A2" 606 482 -124 1.257
CH3 Methyl radical 2 A2" 606 482 -124 1.257
CH3 Methyl radical 2 A2" 606 482 -124 1.257
HOCO Hydrocarboxyl radical 4 A' 1088 891 -197 1.222
CH2OH Hydroxymethyl radical 9 A 234 439 205 0.533
ClNO Nitrosyl chloride 1 A' 1800 1465 -334 1.228
CCl3 Trichloromethyl radical 3 E 898 744 -154 1.207
OH- hydroxide anion 1 Σ 3738 2536 -1203 1.474
OH Hydroxyl radical 1 Σ 3738 3072 -666 1.217
OH+ hydoxyl cation 1 Σ 3113 2536 -577 1.228
NF2 Difluoroamino radical 2 A1 573 428 -145 1.339
CCl carbon monochloride 1 Σ 877 708 -169 1.239
CH2CH2OH 2-hydroxy ethyl radical 1 A' 3626 3207 -418 1.130
SO3 Sulfur trioxide 2 A2" 498 410 -88 1.216
C2Cl2+ dichloroacetylene cation 4 Πg 318 493 175 0.645
C2Cl2+ dichloroacetylene cation 5 Πu 233 188 -45 1.241
HClO4 perchloric acid 6 A' 569 463 -106 1.228
HClO4 perchloric acid 7 A' 548 428 -120 1.279
HClO4 perchloric acid 8 A' 405 313 -92 1.296
HClO4 perchloric acid 10 A" 576 466 -110 1.237
HClO4 perchloric acid 11 A" 408 322 -86 1.267
HClO4 perchloric acid 12 A" 191 -12 -203 -16.015
ClFO3 Perchloryl fluoride 3 A1 549 436 -113 1.259
ClFO3 Perchloryl fluoride 5 E 589 472 -117 1.248
ClFO3 Perchloryl fluoride 6 E 405 312 -93 1.297
BF3+ boron trifluoride cation 3 E' 1662 1118 -544 1.487
BF3+ boron trifluoride cation 4 E' 411 272 -139 1.509
HF Hydrogen fluoride 1 Σ 4138 3431 -707 1.206
H2SO4 Sulfuric acid 7 A 379 309 -69 1.225
H2SO4 Sulfuric acid 8 A 224 104 -120 2.162
H2SO4 Sulfuric acid 15 B 288 199 -88 1.444
HNO3 Nitric acid 4 A' 1325 1073 -252 1.235
HNO3 Nitric acid 7 A' 579 448 -131 1.291
HNO3 Nitric acid 8 A" 762 617 -145 1.234
SOCl2 thionyl chloride 2 A' 492 403 -89 1.222
SOCl2 thionyl chloride 3 A' 344 272 -72 1.264
SOCl2 thionyl chloride 4 A' 194 145 -49 1.342
SOCl2 thionyl chloride 5 A" 455 353 -102 1.289
SOCl2 thionyl chloride 6 A" 284 225 -59 1.264
H2O Water 1 A1 3657 3218 -439 1.136
H2O Water 3 B2 3756 3354 -402 1.120
CuCl Copper monochloride 1 Σ 418 329 -88 1.268
O2 Oxygen diatomic 1 Σg 1580 1291 -289 1.224
O2+ diatomic oxygen cation 1 Σg 1906 1324 -582 1.440
O2+ diatomic oxygen cation 1 Σg 1906 1324 -582 1.440
O2+ diatomic oxygen cation 1 Σg 1906 1324 -582 1.440
O2+ diatomic oxygen cation 1 Σg 1906 1324 -582 1.440
Cl2 Chlorine diatomic 1 Σg 560 447 -113 1.252
Cl2 Chlorine diatomic 1 Σg 560 446 -113 1.254
Cl2 Chlorine diatomic 1 Σg 560 447 -113 1.252
Cl2 Chlorine diatomic 1 Σg 560 446 -113 1.254
HNO2 Nitrous acid 2 A' 1700 1396 -304 1.217
F2O Difluorine monoxide 2 A1 461 357 -104 1.290
F2SO Thionyl Fluoride 4 A' 378 295 -83 1.281
FOOF Perfluoroperoxide 1 A 1210 911 -299 1.328
NF3 Nitrogen trifluoride 2 A1 647 486 -161 1.331
NF3 Nitrogen trifluoride 4 E 492 355 -137 1.385
SF4 Sulfur tetrafluoride 3 A1 532 436 -96 1.220
SF4 Sulfur tetrafluoride 4 A1 228 181 -47 1.261
SF4 Sulfur tetrafluoride 7 B1 353 285 -68 1.240
AsF5 Arsenic pentafluoride 7 E' 123 94 -29 1.311
AsH3+ Arsine cation 2 A1 452 717 265 0.630
BeF2 Beryllium fluoride 3 Πu 343 261 -82 1.312
BrF3 Bromine trifluoride 3 A1 242 186 -56 1.301
BrF3 Bromine trifluoride 6 B2 350 275 -75 1.273
HSO3F Fluorosulfonic acid 8 A 551 456 -95 1.208
HSO3F Fluorosulfonic acid 11 A 390 316 -74 1.235
HSO3F Fluorosulfonic acid 12 A 266 200 -66 1.331
FNO Nitrosyl fluoride 1 A' 1844 1429 -415 1.290
ClF3 Chlorine trifluoride 1 A1 752 578 -174 1.301
ClF3 Chlorine trifluoride 3 A1 328 182 -146 1.803
ClF3 Chlorine trifluoride 6 B2 442 273 -169 1.618
HOCl hypochlorous acid 1 A' 3609 3180 -429 1.135
Cl2O Dichlorine monoxide 3 B2 686 519 -167 1.321
SO2Cl2 Sulfuryl chloride 3 A1 408 306 -102 1.335
SO2Cl2 Sulfuryl chloride 4 A1 218 175 -43 1.246
SO2Cl2 Sulfuryl chloride 5 A2 282 224 -58 1.256
SO2Cl2 Sulfuryl chloride 6 B1 586 470 -116 1.246
SO2Cl2 Sulfuryl chloride 7 B1 388 288 -100 1.347
BrOCl BrOCl 1 A' 676 549 -126 1.230
O3 Ozone 2 A1 705 526 -179 1.340
OClO Chlorine dioxide 1 A1 946 715 -230 1.322
OClO Chlorine dioxide 2 A1 448 364 -83 1.229
OClO Chlorine dioxide 3 B2 1110 866 -244 1.282
S2Cl2 Disulfur dichloride 5 B 461 331 -130 1.392
S2Cl2 Disulfur dichloride 2 A 466 345 -121 1.352
BrF5 bromine pentafluoride 8 E 415 321 -94 1.293
BrF5 bromine pentafluoride 6 B2 281 171 -110 1.646
BrF5 bromine pentafluoride 3 A1 369 284 -85 1.297
NaK Sodium Potassium 1 Σ 124 89 -35 1.397
FNO3 Fluorine nitrate 2 A' 1301 1077 -224 1.208
FNO3 Fluorine nitrate 1 A' 1759 1424 -335 1.235
N2O3 Dinitrogen trioxide 9 A" 63 142 79 0.443
N2O3 Dinitrogen trioxide 3 A' 1305 1076 -229 1.213
N2O3 Dinitrogen trioxide 2 A' 1652 1322 -330 1.250
N2O3 Dinitrogen trioxide 1 A' 1832 1467 -365 1.249
NO2 Nitrogen dioxide 3 B2 1618 1223 -395 1.322
NO2 Nitrogen dioxide 1 A1 1318 1039 -279 1.269
NO Nitric oxide 1 Σ 1904 1507 -397 1.264
ClNO2 Nitryl chloride 1 A1 1267 1056 -211 1.200
ClNO2 Nitryl chloride 5 B2 1684 1392 -292 1.210
ClNO2 Nitryl chloride 6 B2 408 329 -79 1.239
NCl3 nitrogen trichloride 4 E 257 204 -53 1.260
CuH Copper monohydride 1 Σ 1941 1310 -631 1.482
CuH Copper monohydride 1 Σ 1941 1310 -631 1.482
CuH Copper monohydride 1 Σ 1941 1310 -631 1.482
CuH Copper monohydride 1 Σ 1941 1310 -631 1.482
NCl3 nitrogen trichloride 3 E 642 473 -169 1.357
NCl3 nitrogen trichloride 2 A1 349 284 -65 1.229
SCl2 Sulfur dichloride 3 B2 535 410 -125 1.306
SCl2 Sulfur dichloride 3 B2 535 410 -125 1.306
SCl2 Sulfur dichloride 3 B2 535 410 -125 1.306
SCl2 Sulfur dichloride 3 B2 535 410 -125 1.306
NO3 Nitrogen trioxide 1 A1' 1050 846 -204 1.241
NO3 Nitrogen trioxide 2 A2" 762 624 -139 1.222
NO3 Nitrogen trioxide 3 E' 1492 825 -667 1.809
NO3 Nitrogen trioxide 4 E' 360 292 -68 1.232
NH Imidogen 1 Σ 3283 2754 -529 1.192
Li2O dilithium oxide 3 Πu 112 54 -57 2.056
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1118 -405 1.362
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 340 -83 1.244
CaOH Calcium monohydroxide 2 Σ 353 626 273 0.563
CaOH Calcium monohydroxide 3 Π 609 419 -191 1.455
NCl nitrogen monochloride 1 Σ 828 676 -152 1.224
SF2 sulfur difluoride 2 A1 355 295 -60 1.202
S8 Octasulfur 10 E3 437 290 -147 1.508
S8 Octasulfur 7 E2 475 386 -89 1.231
S8 Octasulfur 3 B1 411 220 -191 1.867
S3- Sulfur trimer anion 3 B2 594 483 -111 1.231
HNO Nitrosyl hydride 3 A' 1501 1236 -265 1.214
DF Hydrofluoric acid-d 1 Σ 2998 2486 -512 1.206
HOBr Hypobromous acid 1 A' 3615 3210 -405 1.126
HOBr Hypobromous acid 1 A' 3615 3210 -405 1.126
HOBr Hypobromous acid 1 A' 3615 3210 -405 1.126
HOBr Hypobromous acid 1 A' 3615 3210 -405 1.126
ND3 Ammonia-d3 2 A1 748 611 -137 1.224
DO Hydroxyl-d 1 Σ 2720 2236 -484 1.216
NH2- amino anion 1 A1 3122 2472 -650 1.263
ClO Monochlorine monoxide 1 Σ 854 710 -144 1.203
ClO Monochlorine monoxide 1 Σ 854 710 -144 1.203
ClO Monochlorine monoxide 1 Σ 854 710 -144 1.203
ClO Monochlorine monoxide 1 Σ 854 710 -144 1.203
NH2- amino anion 3 B2 3190 2498 -692 1.277
FO2 Dioxygen monofluoride 1 A' 1487 1140 -347 1.305
SiH- silicon monohydride anion 1 Σ 2175 1762 -413 1.235
SiH- silicon monohydride anion 1 Σ 2175 1762 -413 1.235
SiH- silicon monohydride anion 1 Σ 2175 1762 -413 1.235
SiH- silicon monohydride anion 1 Σ 2175 1762 -413 1.235
SF5Cl sulfur chloropentafluoride 4 A1 402 307 -95 1.310
SF5Cl sulfur chloropentafluoride 5 B1 625 428 -197 1.460
SF5Cl sulfur chloropentafluoride 7 B2 505 276 -229 1.832
SF5Cl sulfur chloropentafluoride 11 E 397 213 -184 1.864
HOClO Chlorous acid 3 A 978 802 -177 1.220
H3O+ hydronium 2 A1 954 408 -546 2.339
ClONO2 Chlorine nitrate 1 A' 1737 1397 -340 1.243
ClONO2 Chlorine nitrate 2 A' 1293 1059 -234 1.220
ClONO2 Chlorine nitrate 7 A' 273 195 -78 1.398
ClONO2 Chlorine nitrate 8 A" 711 561 -150 1.268
HDO Water-d1 1 A' 3707 3288 -419 1.127
HDO Water-d1 1 A' 3707 3292 -415 1.126
HDO Water-d1 1 A' 3707 3288 -419 1.127
HDO Water-d1 1 A' 3707 3292 -415 1.126
Na2 Sodium diatomic 1 Σg 159 284 125 0.560
N2H2 trans-diazine 3 Ag 1529 1262 -267 1.211
ClOO chloroperoxy radical 1 A' 1443 1156 -287 1.248
Mg2 Magnesium diatomic 1 Σg 51 99 48 0.516
Mg2 Magnesium diatomic 1 Σg 51 99 48 0.516
Mg2 Magnesium diatomic 1 Σg 51 99 48 0.516
Mg2 Magnesium diatomic 1 Σg 51 99 48 0.516
ClS2 Sulfur chloride 2 A' 450 329 -121 1.367
GeH2 germylene 1 A1 1856 900 -956 2.063
GeH2 germylene 2 A1 916 1767 851 0.518
H2POH Phosphinous acid 9 A" 375 175 -200 2.139
ONONO Nitrosyl nitrite 1 A1 1740 1420 -320 1.225
ONONO Nitrosyl nitrite 6 B1 140 107 -33 1.304
ONONO Nitrosyl nitrite 7 B2 1697 1360 -337 1.248
ONONO Nitrosyl nitrite 9 B2 380 544 164 0.698
ZnCH3 Zinc monomethyl 3 A1 445 658 213 0.677
ZnCH3 Zinc monomethyl 6 E 315 649 334 0.485
BrONO Bromine nitrite 1 A' 1723 1392 -332 1.238
H2OH2O water dimer 1 A' 3735 3316 -419 1.126
H2OH2O water dimer 2 A' 3660 3260 -400 1.123
H2OH2O water dimer 3 A' 3601 3052 -549 1.180
H2OH2O water dimer 6 A' 311 557 246 0.559
H2OH2O water dimer 7 A' 143 297 154 0.481
H2OH2O water dimer 8 A' 103 195 92 0.529
H2OH2O water dimer 10 A" 523 867 344 0.603
H2OH2O water dimer 11 A" 108 225 117 0.479
H2OH2O water dimer 12 A" 88 -91 -179 -0.964
ZnCH2 Zinc methylene 4 B1 525 759 234 0.691