return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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 LSDA/6-31G
Calculated values were scaled by 0.9797.

Species Name mode Symmetry Experiment Theory difference ratio
HCN+ hydrogen cyanide cation 3 Π 760 1502 742 0.506
C4H6O2 2,3-Butanedione 16 Au 48 -31 -79 -1.532
C4H6O2 2,3-Butanedione 21 Bg 240 45 -195 5.344
C5H12 Propane, 2,2-dimethyl- 12 T1 203 319 116 0.637
C2H3NO3 Oxamic acid 3 A' 2600 3419 819 0.760
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.250
C2H3NO3 Oxamic acid 16 A" 984 795 -189 1.237
C2H3NO3 Oxamic acid 21 A" 162 96 -66 1.691
C3H6O Oxetane 18 B1 90 -9 -99 -10.105
C3H6O Oxetane 23 B2 1228 987 -241 1.244
C3O2 Carbon suboxide 7 Πu 61 151 90 0.404
C5H8 1,4-Pentadiene 16 A 137 289 152 0.474
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 173 -54 1.313
CH3ONO Methyl nitrite 15 A" 186 87 -99 2.130
CH3SSCH3 Disulfide, dimethyl 11 A 240 192 -48 1.248
CH3SSCH3 Disulfide, dimethyl 13 A 117 76 -41 1.549
C6H6 Benzvalene 10 A1 996 750 -246 1.327
C2F2 difluoroacetylene 4 Πg 270 142 -128 1.906
H2CS- thioformaldehyde anion 4 B1 450 273 -177 1.648
CaO Calcium monoxide 1 Σ 732 567 -165 1.292
GeO2 Germanium dioxide 3 Πu 196 135 -61 1.453
LiOH lithium hydroxide 3 Π 257 431 174 0.596
NaOH sodium hydroxide 3 Π 300 155 -145 1.941
SiF2 Silicon difluoride 2 A1 345 264 -81 1.307
SiF2+ Silicon difluoride cation 2 A1 350 225 -125 1.557
SiF2 Silicon difluoride 2 A1 278 214 -64 1.297
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 222 78 0.650
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.314
FCO+ Carbonyl fluoride cation 3 Π 650 489 -161 1.329
CH3OO methylperoxy radical 12 A" 170 130 -40 1.307
C4H9N Cyclobutylamine 19 A' 606 471 -135 1.288
SF6 Sulfur Hexafluoride 1 A1g 774 604 -169 1.280
SF6 Sulfur Hexafluoride 4 T1u 616 372 -243 1.653
SF6 Sulfur Hexafluoride 5 T2g 525 311 -214 1.685
SF6 Sulfur Hexafluoride 6 T2u 347 202 -145 1.719
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 887 -249 1.281
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 165 -99 1.597
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 110 -248 3.251
HCCN cyanomethylene 5 Π 129 189 60 0.682
SO2F2 Sulfuryl fluoride 1 A1 1269 941 -328 1.348
SO2F2 Sulfuryl fluoride 2 A1 848 655 -193 1.294
SO2F2 Sulfuryl fluoride 3 A1 544 344 -200 1.579
SO2F2 Sulfuryl fluoride 4 A1 385 208 -177 1.849
SO2F2 Sulfuryl fluoride 5 A2 388 219 -169 1.771
SO2F2 Sulfuryl fluoride 6 B1 885 710 -175 1.246
SO2F2 Sulfuryl fluoride 7 B1 539 318 -221 1.694
SO2F2 Sulfuryl fluoride 8 B2 1502 1083 -419 1.386
SO2F2 Sulfuryl fluoride 9 B2 553 330 -223 1.676
CH3SO2NH2 methanesulfonamide 10 A' 778 619 -159 1.257
CH3SO2NH2 methanesulfonamide 11 A' 689 481 -208 1.433
CH3SO2NH2 methanesulfonamide 12 A' 533 357 -176 1.494
CH3SO2NH2 methanesulfonamide 13 A' 493 318 -175 1.549
CH3SO2NH2 methanesulfonamide 14 A' 318 212 -106 1.500
CH3SO2NH2 methanesulfonamide 19 A" 1166 946 -220 1.233
CH3SO2NH2 methanesulfonamide 21 A" 429 289 -140 1.483
OH- hydroxide anion 1 Σ 3738 3139 -599 1.191
CHCl2 dichloromethyl radical 4 A' 190 284 94 0.670
SiH2Cl2 dichlorosilane 4 A1 188 153 -35 1.231
CBr2 dibromomethylene 3 B2 660 535 -125 1.234
C4H6 Methylenecyclopropane 17 B1 360 293 -67 1.229
SeO2 Selenium dioxide 2 A1 373 304 -69 1.227
SO2 Sulfur dioxide 1 A1 1151 876 -276 1.315
SO2 Sulfur dioxide 2 A1 518 370 -147 1.398
SO2 Sulfur dioxide 3 B2 1362 976 -386 1.395
SO3 Sulfur trioxide 1 A1' 1065 774 -291 1.376
SO3 Sulfur trioxide 2 A2" 498 293 -205 1.700
SO3 Sulfur trioxide 3 E' 1391 998 -393 1.394
SO3 Sulfur trioxide 4 E' 530 345 -185 1.536
HClO4 perchloric acid 2 A' 1307 977 -330 1.338
HClO4 perchloric acid 3 A' 1180 832 -348 1.419
HClO4 perchloric acid 4 A' 1038 711 -327 1.460
HClO4 perchloric acid 5 A' 711 496 -215 1.432
HClO4 perchloric acid 6 A' 569 313 -256 1.816
HClO4 perchloric acid 7 A' 548 300 -248 1.826
HClO4 perchloric acid 8 A' 405 192 -213 2.115
HClO4 perchloric acid 9 A" 1242 836 -406 1.485
HClO4 perchloric acid 10 A" 576 314 -262 1.832
HClO4 perchloric acid 11 A" 408 207 -201 1.974
HClO4 perchloric acid 12 A" 191 -85 -276 -2.252
SiO2 silicon dioxide 3 Πu 273 185 -88 1.475
PF5 Phosphorus pentafluoride 1 A1' 816 659 -157 1.237
PF5 Phosphorus pentafluoride 4 A2" 575 409 -166 1.405
PF5 Phosphorus pentafluoride 6 E' 533 378 -155 1.410
PF5 Phosphorus pentafluoride 7 E' 174 138 -36 1.258
PF5 Phosphorus pentafluoride 8 E" 520 350 -170 1.485
HF Hydrogen fluoride 1 Σ 4138 3608 -530 1.147
H2SO4 Sulfuric acid 3 A 1136 899 -237 1.264
H2SO4 Sulfuric acid 4 A 831 609 -222 1.365
H2SO4 Sulfuric acid 5 A 548 350 -198 1.564
H2SO4 Sulfuric acid 6 A 422 276 -146 1.530
H2SO4 Sulfuric acid 7 A 379 199 -180 1.902
H2SO4 Sulfuric acid 8 A 224 102 -122 2.194
H2SO4 Sulfuric acid 10 B 1452 1152 -300 1.260
H2SO4 Sulfuric acid 12 B 882 676 -206 1.304
H2SO4 Sulfuric acid 13 B 558 332 -226 1.680
H2SO4 Sulfuric acid 14 B 506 303 -203 1.668
H2SO4 Sulfuric acid 15 B 288 187 -101 1.542
SOCl2 thionyl chloride 1 A' 1251 973 -278 1.286
SOCl2 thionyl chloride 2 A' 492 383 -109 1.286
SOCl2 thionyl chloride 3 A' 344 239 -105 1.442
SOCl2 thionyl chloride 4 A' 194 116 -78 1.678
SOCl2 thionyl chloride 6 A" 284 208 -76 1.367
H2O2 Hydrogen peroxide 4 A 371 38 -333 9.765
MgF2 Magnesium fluoride 3 Πu 165 107 -58 1.547
F2SO Thionyl Fluoride 1 A' 1335 1024 -311 1.304
F2SO Thionyl Fluoride 3 A' 530 345 -185 1.536
F2SO Thionyl Fluoride 4 A' 378 201 -177 1.883
F2SO Thionyl Fluoride 6 A" 393 257 -135 1.525
NF3 Nitrogen trifluoride 4 E 492 392 -100 1.255
PF3 Phosphorus trifluoride 2 A1 487 338 -149 1.439
PF3 Phosphorus trifluoride 4 E 344 235 -109 1.461
SF4 Sulfur tetrafluoride 1 A1 892 715 -177 1.247
SF4 Sulfur tetrafluoride 3 A1 532 345 -187 1.542
SF4 Sulfur tetrafluoride 4 A1 228 89 -139 2.566
SF4 Sulfur tetrafluoride 5 A2 412 320 -92 1.289
SF4 Sulfur tetrafluoride 7 B1 353 251 -102 1.406
SF4 Sulfur tetrafluoride 9 B2 475 353 -122 1.345
SiF4 Silicon tetrafluoride 2 E 268 200 -68 1.340
SiF4 Silicon tetrafluoride 4 T2 389 306 -83 1.273
SeF6 Selenium hexafluoride 4 T1u 437 315 -122 1.386
SeF6 Selenium hexafluoride 5 T2g 405 286 -119 1.417
SeF6 Selenium hexafluoride 6 T2u 264 179 -85 1.471
AsF3 Arsenic trifluoride 4 E 262 214 -48 1.225
AsF3 Arsenic trifluoride 4 E 262 214 -48 1.225
AsF5 Arsenic pentafluoride 6 E' 372 301 -71 1.237
AsF5 Arsenic pentafluoride 8 E" 386 313 -73 1.234
BrF3 Bromine trifluoride 3 A1 242 145 -97 1.674
BrF3 Bromine trifluoride 4 B1 242 198 -44 1.225
BrF3 Bromine trifluoride 6 B2 350 234 -116 1.498
HSO3F Fluorosulfonic acid 2 A 1486 1129 -357 1.316
HSO3F Fluorosulfonic acid 3 A 1243 1008 -235 1.233
HSO3F Fluorosulfonic acid 4 A 1150 920 -230 1.251
HSO3F Fluorosulfonic acid 5 A 896 694 -202 1.291
HSO3F Fluorosulfonic acid 6 A 823 630 -193 1.307
HSO3F Fluorosulfonic acid 7 A 562 347 -215 1.619
HSO3F Fluorosulfonic acid 8 A 551 325 -226 1.695
HSO3F Fluorosulfonic acid 9 A 518 321 -197 1.616
HSO3F Fluorosulfonic acid 10 A 409 267 -142 1.529
HSO3F Fluorosulfonic acid 11 A 390 206 -184 1.894
HSO3F Fluorosulfonic acid 12 A 266 143 -123 1.859
FNO3 Fluorine nitrate 7 A' 303 244 -59 1.240
BrF5 bromine pentafluoride 1 A1 683 555 -128 1.230
BrF5 bromine pentafluoride 3 A1 369 231 -138 1.598
BrF5 bromine pentafluoride 4 B1 312 206 -106 1.514
BrF5 bromine pentafluoride 8 E 415 275 -140 1.511
BrF5 bromine pentafluoride 9 E 237 143 -94 1.661
ClF3 Chlorine trifluoride 1 A1 752 601 -151 1.252
ClF3 Chlorine trifluoride 3 A1 328 84 -244 3.886
ClF3 Chlorine trifluoride 4 B1 328 250 -78 1.311
ClF3 Chlorine trifluoride 6 B2 442 216 -226 2.046
SO2Cl2 Sulfuryl chloride 1 A1 1205 882 -323 1.366
SO2Cl2 Sulfuryl chloride 2 A1 577 403 -174 1.431
SO2Cl2 Sulfuryl chloride 3 A1 408 269 -139 1.519
SO2Cl2 Sulfuryl chloride 4 A1 218 120 -98 1.820
SO2Cl2 Sulfuryl chloride 5 A2 282 167 -115 1.685
SO2Cl2 Sulfuryl chloride 6 B1 586 413 -173 1.420
SO2Cl2 Sulfuryl chloride 7 B1 388 244 -144 1.592
SO2Cl2 Sulfuryl chloride 8 B2 1434 1040 -394 1.378
SO2Cl2 Sulfuryl chloride 9 B2 362 220 -142 1.642
N2O Nitrous oxide 3 Π 596 465 -131 1.281
S2Cl2 Disulfur dichloride 2 A 466 377 -89 1.235
S2Cl2 Disulfur dichloride 3 A 202 161 -41 1.254
S2Cl2 Disulfur dichloride 4 A 95 74 -21 1.285
S2Cl2 Disulfur dichloride 6 B 244 175 -69 1.394
SiHCl3 Trichlorosilane 3 A1 254 205 -49 1.236
SiHCl3 Trichlorosilane 6 E 176 141 -35 1.247
NCl3 nitrogen trichloride 4 E 257 207 -50 1.242
Cl3PO Phosphoryl chloride 1 A1 1322 1057 -265 1.250
Cl3PO Phosphoryl chloride 2 A1 481 377 -104 1.276
Cl3PO Phosphoryl chloride 3 A1 266 195 -71 1.361
Cl3PO Phosphoryl chloride 4 E 590 468 -122 1.259
Cl3PO Phosphoryl chloride 5 E 333 244 -89 1.367
Cl3PO Phosphoryl chloride 6 E 187 132 -55 1.412
SiCl4 Silane, tetrachloro- 2 E 150 117 -33 1.279
SiCl4 Silane, tetrachloro- 4 T2 221 180 -41 1.227
PCl5 Phosphorus pentachloride 1 A1' 394 317 -77 1.243
PCl5 Phosphorus pentachloride 4 A2" 299 231 -68 1.292
PCl5 Phosphorus pentachloride 5 E' 592 474 -118 1.249
PCl5 Phosphorus pentachloride 6 E' 273 202 -71 1.349
PCl5 Phosphorus pentachloride 7 E' 100 64 -36 1.571
PCl5 Phosphorus pentachloride 8 E" 282 197 -85 1.433
OClO- Chlorine dioxide anion 1 A1 790 606 -184 1.305
OClO- Chlorine dioxide anion 2 A1 418 260 -158 1.608
OClO Chlorine dioxide 1 A1 946 705 -241 1.342
OClO Chlorine dioxide 2 A1 448 293 -154 1.527
OClO Chlorine dioxide 3 B2 1110 753 -358 1.475
S8 Octasulfur 2 A1 218 175 -43 1.245
S8 Octasulfur 3 B1 411 278 -133 1.479
S8 Octasulfur 4 B2 243 179 -64 1.355
S8 Octasulfur 8 E2 152 109 -43 1.395
S8 Octasulfur 10 E3 437 340 -97 1.285
S8 Octasulfur 11 E3 248 196 -52 1.268
N2O4 Dinitrogen tetroxide 9 B2u 265 201 -64 1.317
N2O3 Dinitrogen trioxide 9 A" 63 148 85 0.426
SCl2 Sulfur dichloride 2 A1 208 148 -60 1.401
SCl2 Sulfur dichloride 3 B2 535 436 -99 1.226
SF5 Sulfur pentafluoride 3 A1 554 239 -315 2.321
SF5 Sulfur pentafluoride 8 E 525 283 -241 1.851
SF5 Sulfur pentafluoride 9 E 387 192 -195 2.014
C3O Tricarbon monoxide 5 Π 109 198 89 0.551
C3 carbon trimer 3 Πu 63 160 97 0.396
MgOH magnesium hydroxide 3 Π 188 313 125 0.601
PO2 Phosphorus dioxide 1 A1 1076 847 -229 1.271
PO2 Phosphorus dioxide 2 A1 397 317 -80 1.252
PO2 Phosphorus dioxide 3 B2 1328 993 -335 1.337
ClOOCl Dichlorine dioxide 5 B 653 524 -129 1.247
S3- Sulfur trimer anion 3 B2 594 467 -127 1.271
S3 Sulfur trimer 2 A1 281 201 -80 1.400
S3 Sulfur trimer 3 B2 680 528 -152 1.288
P2H4 H2PPH2 7 A 169 130 -39 1.300
F3PO Phosphoryl fluoride 2 A1 873 699 -174 1.249
F3PO Phosphoryl fluoride 3 A1 472 338 -134 1.397
F3PO Phosphoryl fluoride 5 E 482 324 -158 1.487
F3PO Phosphoryl fluoride 6 E 336 220 -116 1.527
SiCl2 Dichlorosilylene 2 A1 201 149 -51 1.344
KrF2 Krypton difluoride 3 Πu 235 174 -61 1.350
SiH- silicon monohydride anion 1 Σ 2175 1635 -540 1.330
SF5Cl sulfur chloropentafluoride 2 A1 705 575 -131 1.227
SF5Cl sulfur chloropentafluoride 3 A1 603 408 -195 1.477
SF5Cl sulfur chloropentafluoride 4 A1 404 292 -112 1.385
SF5Cl sulfur chloropentafluoride 5 B1 504 297 -207 1.698
SF5Cl sulfur chloropentafluoride 9 E 592 350 -242 1.693
SF5Cl sulfur chloropentafluoride 10 E 441 262 -179 1.685
SF5Cl sulfur chloropentafluoride 11 E 273 157 -116 1.738
SF2 sulfur difluoride 2 A1 355 242 -113 1.469
SO Sulfur monoxide 1 Σ 1151 938 -213 1.227
SO+ sulfur monoxide cation 1 Σ 1360 1051 -309 1.293
H3O+ hydronium cation 2 A1 954 682 -272 1.399
ZnH2 Zinc hydride 3 Πu 633 485 -147 1.304
C2H4O4 Formic acid dimer 2 Ag 2949 1766 -1183 1.670
C2H4O4 Formic acid dimer 13 Au 69 101 32 0.686
C2H4O4 Formic acid dimer 18 Bu 2939 1981 -957 1.483
C2H4O4 Formic acid dimer 24 Bu 268 476 208 0.563
ClONO2 Chlorine nitrate 7 A' 273 207 -67 1.322
SiF3 Silicon trifluoride radical 2 A1 406 310 -96 1.308
SiF3 Silicon trifluoride radical 4 E 290 214 -76 1.352
ClOO chloroperoxy radical 3 A' 201 313 111 0.644
FSN Thiazyl fluoride 1 A' 1372 1119 -253 1.226
FSN Thiazyl fluoride 3 A' 366 289 -77 1.265
CaS Calcium sulfide 1 Σ 462 353 -109 1.309
SSO Disulfur monoxide 1 A' 1166 896 -270 1.302
SSO Disulfur monoxide 2 A' 679 521 -158 1.303
SSO Disulfur monoxide 3 A' 380 276 -104 1.377
OBrO OBrO 2 A1 312 250 -62 1.249
OBrO OBrO 3 B2 849 683 -166 1.243
S2N2 Disulfur dinitride 1 Ag 913 737 -176 1.239
S2N2 Disulfur dinitride 2 Ag 632 494 -138 1.280
S2N2 Disulfur dinitride 4 B2u 790 549 -240 1.437
S2N2 Disulfur dinitride 6 B3u 474 321 -153 1.477
H2OH2O water dimer 6 A' 311 491 180 0.633
H2OH2O water dimer 7 A' 143 304 161 0.471
H2OH2O water dimer 10 A" 523 886 363 0.590
H2OH2O water dimer 11 A" 108 175 67 0.618
H2OH2O water dimer 12 A" 88 -53 -141 -1.647
H2POH Phosphinous acid 9 A" 375 225 -150 1.669
Mg2 Magnesium diatomic 1 Σg 51 114 63 0.448
ClOF3 Chlorine trifluoride oxide 1 A' 1222 859 -363 1.423
ClOF3 Chlorine trifluoride oxide 2 A' 694 552 -142 1.257
ClOF3 Chlorine trifluoride oxide 4 A' 482 251 -231 1.921
ClOF3 Chlorine trifluoride oxide 5 A' 319 145 -174 2.195
ClOF3 Chlorine trifluoride oxide 6 A' 224 85 -139 2.650
ClOF3 Chlorine trifluoride oxide 8 A" 499 280 -219 1.779
ClOF3 Chlorine trifluoride oxide 9 A" 412 191 -221 2.160
ClS2 Sulfur chloride 2 A' 450 364 -86 1.236
ClS2 Sulfur chloride 3 A' 196 158 -38 1.239
ZnCH3 Zinc monomethyl 6 E 315 627 312 0.502
ClSO Sulfur chloride oxide 1 A' 1163 934 -229 1.245
ClONO chlorine nitrite 5 A' 270 152 -118 1.780
ZnCN Zinc monocyanide 3 Π 212 73 -139 2.910
HSO3 HOSO2 2 A 1309 1010 -299 1.296
HSO3 HOSO2 3 A 1296 841 -455 1.541
HSO3 HOSO2 4 A 1097 794 -303 1.381
HSO3 HOSO2 5 A 759 576 -184 1.319
HSO3 HOSO2 6 A 538 352 -187 1.531