return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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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 MP2=FULL/6-31+G**
Calculated values were scaled by 0.9392.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 64 -29 1.458
CH3OH Methyl alcohol 12 A" 200 306 106 0.654
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 314 100 0.682
C2H4+ Ethylene cation 4 Au 84 -114 -199 -0.735
C2H2 Acetylene 4 Πg 612 451 -161 1.358
CH3CCH propyne 10 E 328 252 -76 1.303
CHONH2 formamide 12 A" 289 -105 -393 -2.761
CH3COCl Acetyl Chloride 15 A" 166 122 -44 1.361
CBr2F2 Methane, dibromodifluoro- 3 A1 140 326 186 0.430
C3F8 perfluoropropane 13 A2 276 214 -62 1.292
CH3COOCH3 methyl acetate 27 A" 110 35 -75 3.118
CF2CCl2 difluorodichloroethylene 7 B1 1327 522 -805 2.541
CF2CCl2 difluorodichloroethylene 8 B1 989 294 -695 3.361
CF2CCl2 difluorodichloroethylene 11 B2 564 433 -131 1.304
CF2CCl2 difluorodichloroethylene 12 B2 323 179 -144 1.809
C9H8 Indene 40 A" 690 428 -262 1.613
C9H8 Indene 41 A" 549 351 -198 1.565
C9H8 Indene 43 A" 388 181 -207 2.143
C9H8 Indene 44 A" 206 159 -47 1.295
C9H8 Indene 45 A" 189 -444 -633 -0.425
C6H5CN phenyl cyanide 19 B1 688 439 -249 1.567
C6H5CN phenyl cyanide 20 B1 542 346 -196 1.567
C6H5CN phenyl cyanide 21 B1 372 239 -133 1.557
C6H5CHO benzaldehyde 32 A" 688 385 -303 1.789
C6H5CHO benzaldehyde 34 A" 400 304 -96 1.314
C6H4O2 parabenzoquinone 16 B2g 794 532 -262 1.492
C6H4O2 parabenzoquinone 17 B2g 241 -33 -274 -7.303
C6H4O2 parabenzoquinone 30 B3u 109 76 -33 1.432
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.779
C6H5Cl chlorobenzene 18 B1 685 405 -280 1.691
C6H5Cl chlorobenzene 19 B1 467 296 -171 1.579
C5H12 Pentane 23 A2 131 99 -32 1.324
C5H8 Cyclopentene 18 A' 254 177 -77 1.432
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 317 -892 3.809
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 397 -136 1.342
C6F6 hexafluorobenzene 7 B2g 715 181 -534 3.946
C6F6 hexafluorobenzene 8 B2g 243 -494 -737 -0.492
C6F6 hexafluorobenzene 20 E2u 175 127 -48 1.378
NH2CN cyanamide 5 A' 408 620 212 0.658
C4H6O2 2,3-Butanedione 21 Bg 240 107 -133 2.250
C6H5F Fluorobenzene 18 B1 685 465 -220 1.474
C6H5F Fluorobenzene 19 B1 500 359 -141 1.391
CH3CCCH3 2-Butyne 16 E" 371 203 -168 1.829
C3H6O Oxetane 18 B1 90 -105 -195 -0.852
C3O2 Carbon suboxide 7 Πu 61 155 94 0.394
HCNO fulminic acid 5 Π 224 -285 -510 -0.785
C6H4F2 1,4-difluorobenzene 16 B2g 692 418 -274 1.655
C5H8 1,4-Pentadiene 16 A 137 287 150 0.478
HCCCl Chloroacetylene 5 Π 326 205 -121 1.593
CO+ carbon monoxide cation 1 Σ 2214 2717 503 0.815
LiOH lithium hydroxide 3 Π 257 489 232 0.525
NaOH sodium hydroxide 3 Π 300 456 156 0.658
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 313 -143 1.458
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 96 -75 1.786
CN Cyano radical 1 Σ 2069 2689 620 0.769
C2H Ethynyl radical 2 Σ 1841 2327 486 0.791
C2H Ethynyl radical 3 Π 372 757 386 0.491
CH3OO methylperoxy radical 12 A" 170 120 -50 1.418
CH3 Methyl radical 2 A2" 606 446 -160 1.359
CH2OH Hydroxymethyl radical 8 A 482 695 213 0.693
CH2OH Hydroxymethyl radical 9 A 234 428 194 0.547
CH3CO Acetyl radical 4 A' 1420 3043 1623 0.467
C6H6 Trimethylenecycopropane 10 A2" 212 160 -52 1.327
C6H6 Trimethylenecycopropane 20 E" 340 245 -95 1.388
CHCl2 dichloromethyl radical 4 A' 190 301 111 0.631
CH2CHO Vinyloxy radical 10 A" 703 1008 305 0.697
C4H6 Methylenecyclopropane 17 B1 360 245 -115 1.467
SiO2 silicon dioxide 3 Πu 273 203 -69 1.341
O2+ diatomic oxygen cation 1 Σg 1906 1277 -629 1.492
FOOF Perfluoroperoxide 3 A 360 244 -116 1.477
FOOF Perfluoroperoxide 4 A 202 127 -75 1.595
FNO3 Fluorine nitrate 6 A' 455 355 -100 1.282
O3 Ozone 3 B2 1042 2246 1204 0.464
NO Nitric oxide 1 Σ 1904 3600 1696 0.529
NO2 Nitrogen dioxide 3 B2 1618 2193 575 0.738
N2O3 Dinitrogen trioxide 9 A" 63 152 89 0.415
VO Vanadium monoxide 1 Σ 1011 2021 1010 0.500
FO Oxygen monofluoride 1 Σ 1053 2170 1117 0.485
C3 carbon trimer 3 Πu 63 129 65 0.493
CaOH Calcium monohydroxide 2 Σ 353 544 191 0.649
CaOH Calcium monohydroxide 3 Π 609 410 -199 1.484
PS phosphorus sulfide 1 Σ 739 1204 465 0.614
SF5Cl sulfur chloropentafluoride 5 B1 625 442 -183 1.415
SF5Cl sulfur chloropentafluoride 7 B2 505 301 -204 1.676
SF5Cl sulfur chloropentafluoride 11 E 397 241 -156 1.650
PO Phosphorus monoxide 1 Σ 1233 3108 1875 0.397
AlO Aluminum monoxide 1 Σ 979 429 -550 2.283
C2H4O4 Formic acid dimer 13 Au 1050 65 -985 16.262
ClONO2 Chlorine nitrate 6 A' 434 340 -94 1.278
FO2 Dioxygen monofluoride 1 A' 1487 2777 1290 0.535
FO2 Dioxygen monofluoride 2 A' 579 1184 604 0.489
FO2 Dioxygen monofluoride 3 A' 376 627 251 0.600
SCN thiocyanato radical 1 Σ 1942 2402 460 0.809
ClOO chloroperoxy radical 2 A' 414 1017 603 0.407
ClOO chloroperoxy radical 3 A' 201 464 262 0.434
H2POH Phosphinous acid 9 A" 375 262 -113 1.430
Mg2 Magnesium diatomic 1 Σg 51 325 274 0.157
ClOF3 Chlorine trifluoride oxide 5 A' 319 245 -74 1.301
ZnCH3 Zinc monomethyl 6 E 315 612 297 0.515
ClONO chlorine nitrite 4 A' 406 266 -140 1.527
CH3BO Borane, methyloxo- 7 E 897 1415 518 0.634
BrONO Bromine nitrite 4 A' 391 294 -97 1.329
ONONO Nitrosyl nitrite 9 B2 380 -27 -407 -14.247