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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 AM1
Calculated values were scaled by 0.9535.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COCl Acetyl Chloride 15 A" 166 77 -89 2.145
C2H6 Ethane 4 A1u 289 193 -96 1.494
C2H6 Ethane 4 A1u 289 193 -96 1.499
CF3Br Bromotrifluoromethane 2 A1 760 630 -130 1.207
CF3Br Bromotrifluoromethane 5 E 547 450 -97 1.215
C3F8 perfluoropropane 6 A1 547 455 -92 1.201
C3F8 perfluoropropane 9 A1 151 114 -37 1.325
C3F8 perfluoropropane 13 A2 276 219 -57 1.262
C3F8 perfluoropropane 18 B1 461 384 -77 1.201
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 144 -132 1.917
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 166 -87 1.521
C5H11N Piperidine 24 A' 404 293 -111 1.379
C5H11N Piperidine 25 A' 246 188 -58 1.308
C5H11N Piperidine 45 A" 254 185 -69 1.376
C2H2N4 sym-tetrazine 18 B3u 254 370 116 0.686
NH2CN cyanamide 5 A' 408 730 322 0.559
C4H6O2 2,3-Butanedione 16 Au 48 -45 -93 -1.070
C4H6O2 2,3-Butanedione 21 Bg 240 50 -190 4.842
Zn(CH3)2 dimethyl zinc 10 E' 704 585 -119 1.203
Zn(CH3)2 dimethyl zinc 11 E' 134 106 -28 1.266
Zn(CH3)2 dimethyl zinc 14 E" 620 505 -115 1.229
CH2CHOH ethenol 5 A' 1663 3058 1395 0.544
CH2CHOH ethenol 6 A' 1412 3038 1626 0.465
CH2CHOH ethenol 7 A' 1300 1781 481 0.730
CH2CHOH ethenol 11 A' 486 1223 737 0.397
C2H+ Ethynyl cation 3 Π 550 794 244 0.692
HCCCN Cyanoacetylene 7 Π 222 325 103 0.684
CH2 Methylene 2 A1 963 698 -265 1.380
CH2 Methylene 2 A1 963 698 -265 1.380
CH2 Methylene 2 A1 963 698 -265 1.380
CH2 Methylene 2 A1 963 698 -265 1.380
CH2+ methylene cation 2 A1 968 376 -593 2.577
CCl3 Trichloromethyl radical 2 A1 251 133 -118 1.883
SeS- selenium monosulfide anion 1 Σ 469 3 -466 181.611
C2Cl2+ dichloroacetylene cation 4 Πg 318 494 176 0.644
BF3+ boron trifluoride cation 3 E' 1662 1097 -565 1.515
BF3+ boron trifluoride cation 4 E' 411 -286 -697 -1.436
HCl+ hydrogen chloride cation 1 Σ 2674 2088 -586 1.281
NaBr Sodium Bromide 1 Σ 302 197 -105 1.531
HF+ hydrogen fluoride cation 1 Σ 2913 3609 696 0.807
H2O+ water cation 3 B2 3259 2858 -401 1.140
H2S+ Hydrogen sulfide cation 1 A1 2496 1755 -741 1.422
H2Se+ Hydrogen selenide cation 1 A1 2267 312 -1955 7.273
H2Se+ Hydrogen selenide cation 2 A1 1017 -58 -1075 -17.527
MgF2 Magnesium fluoride 3 Πu 165 111 -54 1.492
C4H4 cyclobutadiene 11 B2g 531 841 310 0.632
BeF2 Beryllium fluoride 3 Πu 343 240 -103 1.430
CH2D2 methane-d2 6 B1 3013 2182 -831 1.381
HBr+ hydrogen bromide cation 1 Σ 2442 1990 -452 1.227
BN boron nitride 1 Σ 1520 2165 645 0.702
CH2D2 methane-d2 8 B2 2234 2957 723 0.756
NO- nitric oxide anion 1 Σ 1363 2059 696 0.662
CF2 Difluoromethylene 2 A1 667 533 -134 1.251
GeS2 Germanium disulfide 1 Σg 475 346 -129 1.373
GeS2 Germanium disulfide 2 Σu 653 458 -196 1.428
C3 carbon trimer 3 Πu 63 412 349 0.154
CH3CSCH3 Thioacetone 17 B1 153 123 -30 1.246
F2SO Thionyl Fluoride 1 A' 1335 950 -385 1.405
F2SO Thionyl Fluoride 3 A' 530 428 -102 1.238
F2SO Thionyl Fluoride 4 A' 378 290 -87 1.301
SiH2 silicon dihydride 2 A1 999 806 -193 1.240
SO+ sulfur monoxide cation 1 Σ 1360 1123 -237 1.212
C3H5 Allyl radical 9 A2 549 425 -124 1.291
AlF3 Aluminum trifluoride 2 A2" 297 234 -63 1.271
AlF3 Aluminum trifluoride 4 E' 263 203 -60 1.293
MgH+ magnesium monohydride cation 1 Σ 1699 183 -1516 9.290
HS2 Thiosulfeno radical 1 A' 2688 1830 -858 1.469
HS2 Thiosulfeno radical 2 A' 892 737 -155 1.211
HS2 Thiosulfeno radical 3 A' 596 464 -132 1.285
Cl3- trichloride anion 1 Σg 225 397 172 0.567
Cl3- trichloride anion 2 Σu 327 592 265 0.552
SiCl3 trichlorosilyl radical 1 A1 470 354 -116 1.327
SiCl3 trichlorosilyl radical 3 E 582 477 -105 1.219
BrF5 bromine pentafluoride 3 A1 369 170 -199 2.173
BrF5 bromine pentafluoride 4 B1 312 223 -89 1.398
BrF5 bromine pentafluoride 6 B2 281 85 -196 3.298
BrF5 bromine pentafluoride 8 E 415 249 -166 1.669
BrF5 bromine pentafluoride 9 E 237 145 -92 1.632
C3H5 Allyl radical 12 B1 518 426 -92 1.216
CH3OO methylperoxy radical 12 A" 170 15 -155 11.522
S8 Octasulfur 3 B1 411 314 -97 1.307
S8 Octasulfur 4 B2 243 150 -93 1.624
S8 Octasulfur 5 E1 471 278 -193 1.696
S8 Octasulfur 7 E2 475 262 -213 1.816
S8 Octasulfur 8 E2 152 82 -70 1.845
S8 Octasulfur 10 E3 437 244 -193 1.794
S8 Octasulfur 11 E3 248 172 -76 1.441
C5H5- cylopentadienyl anion 2 A1' 983 1407 424 0.699
SiH3+ Silyl cation 4 E' 938 752 -187 1.248
SF5Cl sulfur chloropentafluoride 3 A1 602 457 -145 1.317
SF5Cl sulfur chloropentafluoride 5 B1 625 386 -239 1.620
SF5Cl sulfur chloropentafluoride 7 B2 505 246 -259 2.049
SF5Cl sulfur chloropentafluoride 9 E 579 441 -138 1.312
SF5Cl sulfur chloropentafluoride 10 E 441 345 -96 1.277
SF5Cl sulfur chloropentafluoride 11 E 397 197 -200 2.013
H3O+ hydronium 3 E 3536 2906 -630 1.217
ZnH2 Zinc hydride 3 Πu 633 464 -169 1.364
NCl3 nitrogen trichloride 3 E 642 939 297 0.684
S8 Octasulfur 1 A1 475 289 -186 1.644
H2OH2O water dimer 6 A' 311 532 221 0.585
H2OH2O water dimer 7 A' 143 213 70 0.673
H2OH2O water dimer 8 A' 103 180 77 0.572
H2OH2O water dimer 9 A" 3745 3326 -419 1.126
H2OH2O water dimer 11 A" 108 267 159 0.404
H2OH2O water dimer 12 A" 88 55 -33 1.588
F3- trifluoride anion 1 Σg 461 841 380 0.548
F3- trifluoride anion 2 Σu 550 1105 555 0.498
H2POH Phosphinous acid 9 A" 375 178 -197 2.109
Mg2 Magnesium diatomic 1 Σg 51 35 -16 1.453
HNB hydrogen nitrogen boron 3 Π 433 174 -259 2.487
ZnCH3 Zinc monomethyl 6 E 315 458 143 0.688
H2Cl+ dihydrogen monochloride cation 1 A1 2643 2204 -439 1.199
CH2SiH2 silaethylene 5 A1 927 771 -156 1.203
ZnCH2 Zinc methylene 6 B2 544 406 -138 1.339
ONONO Nitrosyl nitrite 3 A1 395 606 211 0.652
ONONO Nitrosyl nitrite 5 A2 210 118 -92 1.786
ONONO Nitrosyl nitrite 8 B2 705 1102 397 0.640
ONONO Nitrosyl nitrite 9 B2 380 714 334 0.532