return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

19 02 11 15 45

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 M06-2X/3-21G
Calculated values were scaled by 0.9587.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CHCl3 Chloroform 5 E 774 1188 414 0.651
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 296 -86 1.291
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 223 -110 1.493
C2H6O2S Dimethyl sulfone 13 A2 326 210 -116 1.555
C2H6O2S Dimethyl sulfone 19 B1 396 284 -112 1.395
C2H6O2S Dimethyl sulfone 27 B2 465 327 -138 1.420
C2Cl6 hexachloroethane 5 A2u 675 340 -335 1.984
C2Cl6 hexachloroethane 6 A2u 372 249 -123 1.491
C2Cl6 hexachloroethane 9 Eg 223 816 593 0.273
C2Cl6 hexachloroethane 12 Eu 169 755 586 0.224
CH3CHO+ acetaldehyde cation 15 A" 145 105 -40 1.386
CHONH2 formamide 12 torsion A" 289 530 241 0.545
C(CH3)3SH 2-Propanethiol, 2-methyl- 39 A" 190 -353 -543 -0.538
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 93 -29 1.309
CH3CH2CH2CH3 Butane 5 Ag 1442 424 -1018 3.403
CH3CH2CH2CH3 Butane 7 Ag 1361 830 -531 1.640
CH3CH2CH2CH3 Butane 30 Bu 1461 2982 1521 0.490
CH3CH2CH2CH3 Butane 36 Bu 271 3050 2779 0.089
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 94 -29 1.312
C3H6O 2-Propen-1-ol 24 A 188 95 -93 1.972
C2H2O2 Ethanedial 7 torsion Au 127 199 72 0.639
C3F6 hexafluoropropene 13 A' 289 229 -60 1.260
C3F6 hexafluoropropene 21 A" 60 20 -40 2.996
CH3CH2CHO Propanal 24 torsion A" 135 94 -41 1.434
CH2ClCHO chloroacetaldehyde 15 A" 59 157 98 0.376
CH2ClCHO chloroacetaldehyde 15 torsion A 27 87 60 0.310
CH2I2 Diiodomethane 3 A1 704 474 -230 1.485
CH2I2 Diiodomethane 4 A1 285 117 -168 2.429
CH2I2 Diiodomethane 9 B2 738 588 -150 1.255
CH3OH Methyl alcohol 12 torsion A" 200 340 140 0.588
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1000 -391 1.391
C2N2 Cyanogen 4 Πg 503 749 246 0.672
C3H6O Oxetane 18 B1 90 130 41 0.689
C3O2 Carbon suboxide 7 Πu 61 144 83 0.424
HCNO fulminic acid 5 torsion Π 224 529 305 0.424
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 748 -2331 4.117
CH2ClCHCHCH3 2-Butene, 1-chloro- 30 A 82 32 -50 2.528
HCCBr bromoacetylene 4 Π 618 929 311 0.665
HCCBr bromoacetylene 5 Π 295 448 153 0.658
HCCCl Chloroacetylene 4 Π 604 879 275 0.687
P(CH3)3 trimethylphosphine 22 E 259 130 -129 1.994
C2H4F2 1,2-difluoroethane 18 Bu 295 229 -66 1.288
C6H6 Benzvalene 10 A1 996 790 -206 1.261
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 98 -40 1.408
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 100 -28 1.278
C5H8O Methyl cyclopropyl ketone 35 A" 125 228 103 0.548
H2CS- thioformaldehyde anion 4 B1 450 253 -197 1.775
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 577 240 0.584
CaO Calcium monoxide 1 Σ 723 543 -180 1.331
GeO2 Germanium dioxide 3 Πu 196 -49 -244 -4.013
LiOH lithium hydroxide 3 Π 257 470 214 0.545
SiF2+ Silicon difluoride cation 2 A1 350 274 -76 1.278
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.659
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.343
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 135 -36 1.267
CFCl chlorofluoromethylene 3 A' 447 354 -93 1.261
CFCl2 dichlorofluoromethyl radical 2 A' 747 527 -220 1.419
FCO+ Carbonyl fluoride cation 3 Π 650 505 -145 1.288
C2H5 Ethyl radical 9 A' 528 409 -119 1.290
HCCl Chloromethylene 3 A' 812 608 -204 1.335
C2H Ethynyl radical 3 torsion Π 372 650 278 0.572
CH3 Methyl radical 2 torsion A2" 606 384 -222 1.579
SF6 Sulfur Hexafluoride 4 T1u 616 456 -160 1.351
SF6 Sulfur Hexafluoride 5 T2g 525 381 -144 1.378
SF6 Sulfur Hexafluoride 6 T2u 347 248 -99 1.397
CH2OH Hydroxymethyl radical 9 torsion A 234 421 187 0.555
HCCN cyanomethylene 4 Π 383 578 195 0.662
HCCN cyanomethylene 5 Π 129 301 172 0.428
SO2F2 Sulfuryl fluoride 3 A1 544 419 -125 1.297
SO2F2 Sulfuryl fluoride 4 A1 385 283 -102 1.361
SO2F2 Sulfuryl fluoride 5 A2 388 281 -107 1.381
SO2F2 Sulfuryl fluoride 7 B1 539 369 -170 1.462
SO2F2 Sulfuryl fluoride 8 B2 1502 1171 -331 1.283
SO2F2 Sulfuryl fluoride 9 B2 553 414 -139 1.337
CH3SO2NH2 methanesulfonamide 12 A' 533 409 -124 1.303
CH3SO2NH2 methanesulfonamide 13 A' 493 355 -138 1.389
CH3SO2NH2 methanesulfonamide 14 A' 318 251 -67 1.266
CH3SO2NH2 methanesulfonamide 21 A" 429 316 -113 1.358
CH3CSCH3 Thioacetone 17 B1 153 226 73 0.677
CH2Cl chloromethyl radical 4 B1 402 -337 -739 -1.192
SO3 Sulfur trioxide 2 A2" 498 312 -186 1.599
SO3 Sulfur trioxide 4 E' 530 404 -126 1.313
HClO4 perchloric acid 3 A' 1180 878 -302 1.343
HClO4 perchloric acid 4 A' 1038 724 -314 1.433
HClO4 perchloric acid 6 A' 569 362 -207 1.572
HClO4 perchloric acid 7 A' 548 335 -213 1.638
HClO4 perchloric acid 8 A' 405 242 -163 1.676
HClO4 perchloric acid 9 A" 1242 897 -345 1.385
HClO4 perchloric acid 10 A" 576 373 -203 1.543
HClO4 perchloric acid 11 A" 408 268 -140 1.523
HClO4 perchloric acid 12 A" 191 -225 -416 -0.849
BF3+ boron trifluoride cation 5 B2 1791 652 -1139 2.748
PF5 Phosphorus pentafluoride 8 E" 520 410 -110 1.270
NH3 Ammonia 2 torsion A1 950 676 -274 1.405
H2O2 Hydrogen peroxide 4 torsion A 371 134 -237 2.775
HN3+ Hydrazoic acid cation 4 A' 850 544 -306 1.562
F2SO Thionyl Fluoride 4 A' 378 284 -94 1.330
F2SO Thionyl Fluoride 6 A" 393 308 -85 1.275
FOOF Perfluoroperoxide 2 A 630 915 285 0.688
FOOF Perfluoroperoxide 5 B 614 1029 415 0.597
SF4 Sulfur tetrafluoride 4 A1 228 123 -105 1.858
SeF6 Selenium hexafluoride 6 T2u 264 199 -65 1.328
BeF2 Beryllium fluoride 3 Πu 343 262 -80 1.306
CaBr2 Calcium dibromide 3 Πu 72 35 -37 2.064
PBr3 Phosphorus tribromide 2 A1 162 122 -40 1.324
PBr3 Phosphorus tribromide 4 E 116 90 -26 1.290
HeH+ Helium hydride cation 1 Σ 2911 3403 492 0.855
OClO- Chlorine dioxide anion 1 A1 790 559 -231 1.413
OClO- Chlorine dioxide anion 2 A1 418 261 -157 1.601
OClO Chlorine dioxide 1 A1 946 717 -229 1.320
OClO Chlorine dioxide 2 A1 448 309 -138 1.447
OClO Chlorine dioxide 3 B2 1110 844 -266 1.315
BCl3+ Boron Trichloride cation 3 E' 1104 435 -668 2.535
SCl2 Sulfur dichloride 2 A1 208 144 -64 1.447
SF5 Sulfur pentafluoride 3 A1 554 409 -145 1.353
SF5 Sulfur pentafluoride 8 E 525 384 -140 1.365
SF5 Sulfur pentafluoride 9 E 387 238 -149 1.624
C3O Tricarbon monoxide 5 Π 109 206 97 0.529
Li2O dilithium oxide 3 Πu 112 -71 -182 -1.578
SiC2 Silicon dicarbide 3 B2 196 -197 -393 -0.998
C3 carbon trimer 3 Πu 63 177 114 0.358
S3- Sulfur trimer anion 3 B2 594 453 -141 1.311
S3 Sulfur trimer 2 A1 281 462 181 0.608
NI3 Nitrogen triiodide 3 E 354 575 221 0.616
GaCl3 Gallium trichloride 2 A2" 143 111 -32 1.294
H2S2 Disulfane 4 torsion A 417 330 -87 1.263
SeF4 Selenium tetrafluoride 4 A1 156 115 -41 1.359
XeF4 Xenon tetrafluoride 5 B2u 216 167 -49 1.291
XeF4 Xenon tetrafluoride 7 Eu 161 105 -56 1.534
SiH2D2 silane-d2 6 B1 2183 1500 -683 1.455
SiH2D2 silane-d2 8 B2 1601 2077 476 0.771
SiH2D2 silane-d2 9 B2 862 685 -177 1.258
SF5Cl sulfur chloropentafluoride 4 A1 404 306 -98 1.321
SF5Cl sulfur chloropentafluoride 5 B1 504 360 -144 1.399
SF5Cl sulfur chloropentafluoride 9 E 592 429 -163 1.381
SF5Cl sulfur chloropentafluoride 10 E 441 308 -133 1.431
SF5Cl sulfur chloropentafluoride 11 E 273 172 -101 1.589
HSSSH trisulfane 5 A' 240 152 -88 1.576
SeCl2 Selenium Dichloride 2 A1 153 118 -35 1.299
C2H4O4 Formic acid dimer 2 Ag 2949 2030 -919 1.453
C2H4O4 Formic acid dimer 18 Bu 2939 2304 -634 1.275
C2H4O4 Formic acid dimer 24 Bu 268 469 201 0.571
HS2 Thiosulfeno radical 3 A' 596 440 -157 1.357
SCl sulfur monochloride 1 Σ 577 448 -129 1.288
B4H10 Tetraborane(10) 11 A1 785 577 -208 1.360
B4H10 Tetraborane(10) 12 A1 559 246 -313 2.272
B4H10 Tetraborane(10) 19 A2 662 394 -268 1.682
B4H10 Tetraborane(10) 36 B2 236 379 143 0.622
BH3PH3 borane phosphine 5 A1 572 422 -150 1.354
BH3PH3 borane phosphine 12 E 447 310 -137 1.440
AlCN Aluminum monocyanide 3 Π 132 258 126 0.511
B5H9 pentaborane9 13 B1 240 613 373 0.391
B5H9 pentaborane9 16 B2 1036 790 -246 1.311
B5H9 pentaborane9 18 B2 600 477 -123 1.259
B5H9 pentaborane9 22 E 1409 1081 -328 1.303
CaS Calcium sulfide 1 Σ 459 345 -113 1.329
SSO Disulfur monoxide 2 A' 679 503 -176 1.349
SSO Disulfur monoxide 3 A' 380 276 -104 1.378
OBrO Bromine dioxide radical 3 B2 849 1802 953 0.471
OPCl Phosphorus oxychloride 3 A' 492 235 -257 2.095
H3AlO3 Aluminum hydroxide 8 E' 655 444 -211 1.475
SeBr2 Selenium dibromide 2 A1 105 79 -26 1.321
S2 Sulfur diatomic 1 Σg 720 575 -145 1.252
S2N2 Disulfur dinitride 4 B2u 790 540 -250 1.462
S2N2 Disulfur dinitride 6 B3u 474 287 -187 1.653
H2OH2O water dimer 6 A' 311 558 247 0.558
H2OH2O water dimer 7 A' 143 322 179 0.444
H2OH2O water dimer 8 A' 103 246 143 0.419
H2OH2O water dimer 10 A" 523 874 351 0.598
H2OH2O water dimer 11 A" 108 311 203 0.347
H2OH2O water dimer 12 A" 88 202 114 0.435
H2POH Phosphinous acid 9 A" 375 223 -152 1.684
ClOF3 Chlorine trifluoride oxide 1 A' 1222 832 -390 1.469
ClOF3 Chlorine trifluoride oxide 4 A' 482 367 -115 1.313
ClOF3 Chlorine trifluoride oxide 5 A' 319 253 -66 1.261
ClOF3 Chlorine trifluoride oxide 6 A' 224 163 -61 1.376
ClOF3 Chlorine trifluoride oxide 8 A" 499 367 -132 1.358
ClOF3 Chlorine trifluoride oxide 9 A" 412 323 -89 1.276
CHFCl Chlorofluoromethyl radical 6 A 540 339 -201 1.593
C5H6 Propellane 9 A2" 615 472 -143 1.304
H2CNCN cyanamide, methylene 3 A' 2208 2985 777 0.740
H2CNCN cyanamide, methylene 4 A' 1621 2252 631 0.720
C2H3NO Nitrosoethylene 11 A' 490 323 -167 1.516
SNO Nitrogen oxide sulfide 3 A' 792 426 -366 1.858
ONNO NO dimer 2 A1 239 526 287 0.455
ONNO NO dimer 3 A1 135 356 222 0.378
ONNO NO dimer 4 torsion A2 117 223 106 0.525
ONNO NO dimer 6 B2 429 744 314 0.577
INO Nitrosyl iodide 2 A' 216 524 308 0.412
INO Nitrosyl iodide 3 A' 470 267 -203 1.762
SSCl2 Thiothionyl chloride 1 A' 699 510 -189 1.371
AlNC Aluminum isocyanide 3 Π 100 186 86 0.537
SFCl Sulfur chloride fluoride 2 A' 552 438 -114 1.260
SFCl Sulfur chloride fluoride 3 A' 277 193 -84 1.433
ClONO chlorine nitrite 4 A' 406 643 237 0.631
BrOO Bromine dioxide 1 A' 1487 1054 -433 1.411
KrH+ Protonated Krypton 1 Σ 2398 1883 -515 1.273
HSO3 Hydroxysulfonyl radical 3 A 1296 971 -325 1.335
HSO3 Hydroxysulfonyl radical 4 A 1097 739 -358 1.484
HSO3 Hydroxysulfonyl radical 5 A 759 592 -168 1.283
ONONO Nitrosyl nitrite 9 B2 380 628 248 0.606
NSO sulfinyl amidogen 1 A' 1202 891 -311 1.348
NSO sulfinyl amidogen 2 A' 1010 546 -464 1.850