return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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 B3LYP/SDD
Calculated values were scaled by 0.9613.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.642
C4H10O Ethoxy ethane 12 A1 240 179 -61 1.341
C4H10O Ethoxy ethane 20 A2 137 88 -49 1.549
C4H10O Ethoxy ethane 28 B1 126 97 -29 1.294
CH3CONH2 Acetamide 20 A 259 416 157 0.623
CH3COOH Acetic acid 18 torsion A" 93 71 -22 1.319
CH3OH Methyl alcohol 12 torsion A" 200 317 117 0.631
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 714 -292 1.408
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 288 -94 1.326
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 231 -77 1.334
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 246 -87 1.352
C2H6O2S Dimethyl sulfone 6 A1 1013 744 -269 1.362
C2H6O2S Dimethyl sulfone 7 A1 703 523 -180 1.345
C2H6O2S Dimethyl sulfone 8 A1 496 319 -177 1.553
C2H6O2S Dimethyl sulfone 9 A1 294 203 -91 1.445
C2H6O2S Dimethyl sulfone 13 A2 326 218 -108 1.498
C2H6O2S Dimethyl sulfone 19 B1 396 260 -136 1.524
C2H6O2S Dimethyl sulfone 20 B1 262 169 -93 1.554
C2H6O2S Dimethyl sulfone 26 B2 771 597 -174 1.291
C2H6O2S Dimethyl sulfone 27 B2 465 308 -157 1.510
C2H4+ Ethylene cation 4 torsion Au 84 -442 -526 -0.190
CH3NH2 methyl amine 9 A' 780 555 -225 1.405
CH3CH2NH2 Ethylamine 13 A' 773 602 -171 1.285
CH2I2 Diiodomethane 3 A1 704 448 -256 1.570
CH2I2 Diiodomethane 4 A1 285 114 -171 2.496
CH2I2 Diiodomethane 9 B2 738 520 -218 1.419
CHONH2 formamide 12 torsion A" 289 512 223 0.564
HNCO Isocyanic acid 4 A' 777 562 -214 1.381
HNCO Isocyanic acid 5 A' 577 317 -260 1.822
CH3SCH3+ dimethyl sulfide cation 15 B1 172 80 -92 2.139
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 215 -61 1.285
SiCl3CH3 methyltrichlorosilane 4 A1 458 363 -95 1.261
C2F6 hexafluoroethane 4 torsion A1u 68 50 -18 1.349
C3F8 perfluoropropane 13 A2 276 201 -75 1.371
CH3COOCH3 methyl acetate 26 torsion A" 136 98 -38 1.387
CH3COOCH3 methyl acetate 27 torsion A" 110 31 -79 3.540
C2Br4 tetrabromoethene 4 Au 66 50 -16 1.322
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 96 -26 1.273
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 71 -20 1.282
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 100 -33 1.334
CH3CH2CH2CH3 Butane 5 Ag 1442 406 -1036 3.550
CH3CH2CH2CH3 Butane 8 Ag 1151 812 -339 1.417
CH3CH2CH2CH3 Butane 35 Bu 964 3000 2036 0.321
C3H6O 2-Propen-1-ol 24 A 188 103 -85 1.832
CH2ClCHO chloroacetaldehyde 15 torsion A 27 74 47 0.363
CH2ClCHO chloroacetaldehyde 15 A" 59 146 87 0.404
CH3OCHO methyl formate 18 torsion A" 130 85 -45 1.536
C5H12 Pentane 23 A2 131 99 -32 1.328
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 144 -49 1.337
C3F6 hexafluoropropene 21 A" 60 20 -40 2.985
CH3CH2CHO Propanal 24 torsion A" 135 107 -28 1.263
C4H9N Pyrrolidine 36 A" 65 28 -37 2.297
C4H8O2 1,4-Dioxane 19 Au 288 219 -69 1.317
C2Cl4 Tetrachloroethylene 4 Au 110 88 -22 1.256
C5H8 Cyclopentene 18 torsion A' 254 112 -142 2.265
KCN Potassium cyanide 3 A' 139 99 -40 1.399
HNCNH diiminomethane 8 B 890 695 -195 1.280
C4H8 cyclobutane 6 torsion A1 199 143 -56 1.388
C2H2N2O Furazan 15 B2 888 705 -183 1.260
C2H4O3 trioxolane124 21 B 193 139 -54 1.392
N3P3 1,3,5,2,4,6-Triazatriphosphorine 6 E' 718 530 -188 1.356
N2H4 Hydrazine 6 A 780 604 -176 1.291
N2H4 Hydrazine 12 B 966 562 -404 1.718
CF3CHF2 pentafluoroethane 18 torsion A" 75 56 -19 1.331
CHF2CHF2 1,1,2,2-tetrafluoroethane 10 Au 82 64 -18 1.277
CH3CHFCH3 2-Fluoropropane 27 A" 243 182 -61 1.334
C4H6O2 2,3-Butanedione 21 torsion Bg 240 89 -151 2.691
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 939 -452 1.481
C2H3NO3 Oxamic acid 3 A' 2600 3458 858 0.752
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.283
C2H3NO3 Oxamic acid 16 A" 984 778 -206 1.266
C2H3NO3 Oxamic acid 17 A" 815 644 -171 1.265
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.302
C3H6O Oxetane 23 B2 1228 953 -275 1.288
C3O2 Carbon suboxide 7 Πu 61 130 69 0.468
HCNO fulminic acid 5 torsion Π 224 331 107 0.677
CH3OC2H5 Ethane, methoxy- 29 A" 248 192 -56 1.293
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 667 -2411 4.613
C5H8 1,4-Pentadiene 16 A 137 285 148 0.480
P(CH3)3 trimethylphosphine 22 E 259 174 -85 1.488
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 179 -48 1.269
CH3SSCH3 Disulfide, dimethyl 10 A 509 401 -108 1.270
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 72 -45 1.624
CH3SSCH3 Disulfide, dimethyl 23 B 274 218 -56 1.256
C6H6 Benzvalene 10 A1 996 749 -247 1.331
CH3PHCH3 dimethylphosphine 24 A" 184 147 -37 1.255
H2CS- thioformaldehyde anion 4 B1 450 286 -164 1.572
C4H6O Cyclobutanone 12 A2 1163 929 -234 1.252
C4H6O Cyclobutanone 13 A2 909 651 -258 1.397
C4H6O Cyclobutanone 20 B1 63 27 -36 2.304
GeO2 Germanium dioxide 3 Πu 196 156 -39 1.251
LiOH lithium hydroxide 3 Π 257 452 195 0.568
SiF2 Silicon difluoride 2 A1 278 206 -72 1.351
SiF2+ Silicon difluoride cation 2 A1 350 227 -123 1.540
GeH3CH3 methyl germane 6 A2 157 123 -34 1.277
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.681
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.294
CCl2 dichloromethylene 2 A1 335 265 -70 1.264
CCl2 dichloromethylene 3 B2 758 595 -163 1.274
CFCl chlorofluoromethylene 3 A' 447 355 -92 1.261
CFCl2 dichlorofluoromethyl radical 2 A' 747 526 -221 1.419
HCCl Chloromethylene 3 A' 812 643 -169 1.263
CH3OO methylperoxy radical 12 torsion A" 170 109 -61 1.559
C4H9N Cyclobutylamine 21 A' 174 122 -52 1.428
SF6 Sulfur Hexafluoride 1 A1g 774 535 -238 1.445
SF6 Sulfur Hexafluoride 2 Eg 642 503 -138 1.275
SF6 Sulfur Hexafluoride 3 T1u 948 736 -211 1.287
SF6 Sulfur Hexafluoride 4 T1u 616 378 -238 1.629
SF6 Sulfur Hexafluoride 5 T2g 525 322 -203 1.633
SF6 Sulfur Hexafluoride 6 T2u 347 212 -135 1.634
ClCO carbonyl monochloride 3 A' 335 215 -119 1.553
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.312
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 155 -109 1.708
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 107 -251 3.361
SO2F2 Sulfuryl fluoride 1 A1 1269 875 -394 1.451
SO2F2 Sulfuryl fluoride 2 A1 848 590 -258 1.437
SO2F2 Sulfuryl fluoride 3 A1 544 340 -204 1.602
SO2F2 Sulfuryl fluoride 4 A1 385 222 -163 1.734
SO2F2 Sulfuryl fluoride 5 A2 388 225 -163 1.723
SO2F2 Sulfuryl fluoride 6 B1 885 623 -262 1.420
SO2F2 Sulfuryl fluoride 7 B1 539 310 -229 1.738
SO2F2 Sulfuryl fluoride 8 B2 1502 995 -507 1.509
SO2F2 Sulfuryl fluoride 9 B2 553 329 -224 1.679
CH3SO2NH2 methanesulfonamide 8 A' 989 787 -202 1.256
CH3SO2NH2 methanesulfonamide 10 A' 778 571 -207 1.363
CH3SO2NH2 methanesulfonamide 11 A' 689 473 -216 1.457
CH3SO2NH2 methanesulfonamide 12 A' 533 343 -190 1.553
CH3SO2NH2 methanesulfonamide 13 A' 493 313 -180 1.574
CH3SO2NH2 methanesulfonamide 14 A' 318 220 -98 1.443
CH3SO2NH2 methanesulfonamide 21 A" 429 288 -141 1.488
CCl carbon monochloride 1 Σ 866 675 -191 1.282
CCl+ carbon monochloride cation 1 Σ 1165 922 -243 1.264
CH2CHO Vinyloxy radical 11 A" 557 811 254 0.687
CH2Cl chloromethyl radical 4 B1 402 242 -160 1.663
TeO2 Tellurium Dioxide 1 A1 823 238 -585 3.454
SeO2 Selenium dioxide 2 A1 373 287 -86 1.300
SO2 Sulfur dioxide 1 A1 1151 868 -284 1.327
SO2 Sulfur dioxide 2 A1 518 388 -130 1.335
SO2 Sulfur dioxide 3 B2 1362 955 -406 1.425
SO3 Sulfur trioxide 1 A1' 1065 740 -325 1.438
SO3 Sulfur trioxide 2 A2" 498 279 -219 1.784
SO3 Sulfur trioxide 3 E' 1391 945 -446 1.472
SO3 Sulfur trioxide 4 E' 530 343 -187 1.545
SeS- selenium monosulfide anion 1 Σ 466 364 -102 1.280
HClO4 perchloric acid 2 A' 1307 964 -343 1.356
HClO4 perchloric acid 3 A' 1180 641 -539 1.840
HClO4 perchloric acid 4 A' 1038 565 -473 1.836
HClO4 perchloric acid 5 A' 711 433 -278 1.640
HClO4 perchloric acid 6 A' 569 271 -298 2.098
HClO4 perchloric acid 7 A' 548 258 -290 2.121
HClO4 perchloric acid 8 A' 405 186 -219 2.175
HClO4 perchloric acid 9 A" 1242 639 -603 1.943
HClO4 perchloric acid 10 A" 576 271 -305 2.126
HClO4 perchloric acid 11 A" 408 193 -215 2.110
HClO4 perchloric acid 12 A" 191 82 -109 2.333
ClFO3 Perchloryl fluoride 1 A1 1061 585 -476 1.813
ClFO3 Perchloryl fluoride 2 A1 715 458 -257 1.562
ClFO3 Perchloryl fluoride 3 A1 549 260 -289 2.108
ClFO3 Perchloryl fluoride 4 E 1315 659 -656 1.997
ClFO3 Perchloryl fluoride 5 E 589 278 -311 2.122
ClFO3 Perchloryl fluoride 6 E 405 180 -225 2.249
SiO2 silicon dioxide 3 Πu 273 196 -77 1.392
BF3+ boron trifluoride cation 5 B2 1791 483 -1308 3.711
PF5 Phosphorus pentafluoride 1 A1' 816 623 -193 1.310
PF5 Phosphorus pentafluoride 4 A2" 575 422 -153 1.363
PF5 Phosphorus pentafluoride 6 E' 533 385 -148 1.383
PF5 Phosphorus pentafluoride 7 torsion E' 174 128 -46 1.355
PF5 Phosphorus pentafluoride 8 E" 520 367 -153 1.415
NH3 Ammonia 2 torsion A1 950 397 -553 2.392
H2SO4 Sulfuric acid 3 A 1136 835 -301 1.361
H2SO4 Sulfuric acid 4 A 831 559 -272 1.486
H2SO4 Sulfuric acid 5 A 548 347 -201 1.578
H2SO4 Sulfuric acid 6 A 422 304 -118 1.389
H2SO4 Sulfuric acid 7 A 379 240 -138 1.576
H2SO4 Sulfuric acid 8 A 224 177 -47 1.263
H2SO4 Sulfuric acid 10 B 1452 1128 -324 1.288
H2SO4 Sulfuric acid 11 B 1157 924 -233 1.252
H2SO4 Sulfuric acid 12 B 882 612 -270 1.441
H2SO4 Sulfuric acid 13 B 558 335 -223 1.664
H2SO4 Sulfuric acid 14 B 506 317 -189 1.599
H2SO4 Sulfuric acid 15 torsion B 288 193 -94 1.488
H2SO4 Sulfuric acid 15 torsion B 288 193 -94 1.488
SOCl2 thionyl chloride 1 A' 1251 953 -298 1.313
SOCl2 thionyl chloride 2 A' 492 364 -128 1.351
SOCl2 thionyl chloride 3 A' 344 237 -107 1.450
SOCl2 thionyl chloride 4 A' 194 108 -86 1.792
SOCl2 thionyl chloride 6 A" 284 203 -81 1.396
PCl3 Phosphorus trichloride 1 A1 504 397 -107 1.269
PCl3 Phosphorus trichloride 2 A1 252 179 -73 1.407
PCl3 Phosphorus trichloride 4 E 198 130 -68 1.519
H2O2 Hydrogen peroxide 4 torsion A 371 176 -195 2.104
MgF2 Magnesium fluoride 3 Πu 165 127 -38 1.300
F2SO Thionyl Fluoride 1 A' 1335 1003 -332 1.331
F2SO Thionyl Fluoride 2 A' 808 609 -200 1.328
F2SO Thionyl Fluoride 3 A' 530 348 -183 1.525
F2SO Thionyl Fluoride 4 A' 378 217 -161 1.742
F2SO Thionyl Fluoride 5 A" 747 571 -176 1.308
F2SO Thionyl Fluoride 6 A" 393 266 -127 1.478
FOOF Perfluoroperoxide 1 A 1210 932 -278 1.299
PF3 Phosphorus trifluoride 2 A1 487 354 -133 1.376
PF3 Phosphorus trifluoride 4 E 344 257 -87 1.337
SbF3 Antimony Trifluoride 4 E 215 171 -44 1.257
GeF4 Germanium tetrafluoride 2 E 203 162 -41 1.250
SF4 Sulfur tetrafluoride 1 A1 892 668 -223 1.334
SF4 Sulfur tetrafluoride 3 A1 532 339 -193 1.571
SF4 Sulfur tetrafluoride 4 A1 228 104 -124 2.202
SF4 Sulfur tetrafluoride 5 A2 412 321 -91 1.285
SF4 Sulfur tetrafluoride 6 B1 865 666 -199 1.299
SF4 Sulfur tetrafluoride 7 B1 353 237 -116 1.489
SF4 Sulfur tetrafluoride 9 B2 475 356 -119 1.336
SiF4 Silicon tetrafluoride 2 E 268 204 -64 1.317
SiF4 Silicon tetrafluoride 4 T2 389 308 -81 1.262
IF5 pentafluoroiodine 1 A1 710 557 -153 1.276
IF5 pentafluoroiodine 3 A1 318 229 -89 1.387
IF5 pentafluoroiodine 4 B1 276 196 -80 1.411
IF5 pentafluoroiodine 9 E 189 137 -52 1.379
SeF6 Selenium hexafluoride 1 A1g 707 542 -165 1.304
SeF6 Selenium hexafluoride 4 T1u 437 309 -128 1.414
SeF6 Selenium hexafluoride 5 T2g 405 287 -118 1.413
SeF6 Selenium hexafluoride 6 T2u 264 189 -75 1.395
AsF3 Arsenic trifluoride 2 A1 337 269 -68 1.251
AsF5 Arsenic pentafluoride 1 A1' 734 586 -148 1.253
AsF5 Arsenic pentafluoride 6 E' 372 298 -74 1.250
AsF5 Arsenic pentafluoride 8 E" 386 308 -78 1.251
MgCl2 Magnesium dichloride 3 Πu 110 85 -25 1.289
BrF3 Bromine trifluoride 3 A1 242 158 -84 1.528
BrF3 Bromine trifluoride 6 B2 350 251 -99 1.395
HSO3F Fluorosulfonic acid 2 A 1486 1112 -374 1.336
HSO3F Fluorosulfonic acid 3 A 1243 962 -281 1.292
HSO3F Fluorosulfonic acid 4 A 1150 855 -295 1.345
HSO3F Fluorosulfonic acid 5 A 896 613 -283 1.462
HSO3F Fluorosulfonic acid 6 A 823 570 -253 1.444
HSO3F Fluorosulfonic acid 7 A 562 346 -216 1.625
HSO3F Fluorosulfonic acid 8 A 551 326 -225 1.690
HSO3F Fluorosulfonic acid 9 A 518 319 -199 1.624
HSO3F Fluorosulfonic acid 10 A 409 269 -140 1.521
HSO3F Fluorosulfonic acid 11 A 390 239 -151 1.633
HSO3F Fluorosulfonic acid 12 A 266 148 -118 1.798
BrF5 bromine pentafluoride 1 A1 683 529 -154 1.291
BrF5 bromine pentafluoride 3 A1 369 243 -126 1.521
BrF5 bromine pentafluoride 4 B1 312 220 -92 1.421
BrF5 bromine pentafluoride 8 E 415 272 -143 1.528
BrF5 bromine pentafluoride 9 E 237 165 -72 1.433
CaBr2 Calcium dibromide 3 Πu 72 29 -43 2.486
PBr3 Phosphorus tribromide 2 A1 162 121 -41 1.336
PBr3 Phosphorus tribromide 3 E 400 310 -90 1.290
PBr3 Phosphorus tribromide 4 E 116 85 -31 1.360
SiBr4 Silicon tetrabromide 1 A1 249 196 -53 1.271
CaF2 Calcium difluoride 2 A1 120 55 -65 2.178
ClF3 Chlorine trifluoride 1 A1 752 564 -188 1.333
ClF3 Chlorine trifluoride 2 A1 529 416 -113 1.272
ClF3 Chlorine trifluoride 3 A1 328 169 -159 1.936
ClF3 Chlorine trifluoride 4 B1 328 228 -100 1.440
ClF3 Chlorine trifluoride 6 B2 442 264 -178 1.671
SO2Cl2 Sulfuryl chloride 1 A1 1205 839 -366 1.437
SO2Cl2 Sulfuryl chloride 2 A1 577 395 -182 1.461
SO2Cl2 Sulfuryl chloride 3 A1 408 251 -157 1.626
SO2Cl2 Sulfuryl chloride 4 A1 218 111 -107 1.959
SO2Cl2 Sulfuryl chloride 5 A2 282 160 -122 1.760
SO2Cl2 Sulfuryl chloride 6 B1 586 404 -182 1.449
SO2Cl2 Sulfuryl chloride 7 B1 388 230 -158 1.689
SO2Cl2 Sulfuryl chloride 8 B2 1434 955 -479 1.501
SO2Cl2 Sulfuryl chloride 9 B2 362 212 -150 1.704
ClSSCl Disulfur dichloride 1 A 546 395 -151 1.384
ClSSCl Disulfur dichloride 2 A 466 372 -94 1.253
ClSSCl Disulfur dichloride 3 A 202 141 -61 1.431
ClSSCl Disulfur dichloride 4 torsion A 95 64 -31 1.494
ClSSCl Disulfur dichloride 6 B 244 166 -78 1.466
SiHCl3 Trichlorosilane 2 A1 499 400 -99 1.249
SiHCl3 Trichlorosilane 6 E 176 141 -35 1.250
Cl3PO Phosphoryl chloride 1 A1 1322 1038 -284 1.274
Cl3PO Phosphoryl chloride 2 A1 481 334 -147 1.440
Cl3PO Phosphoryl chloride 3 A1 266 179 -87 1.486
Cl3PO Phosphoryl chloride 4 E 590 429 -161 1.375
Cl3PO Phosphoryl chloride 5 E 333 234 -99 1.425
Cl3PO Phosphoryl chloride 6 E 187 125 -62 1.495
SbCl3 Antimony Trichloride 2 A1 153 120 -33 1.273
SbCl3 Antimony Trichloride 4 E 122 97 -25 1.258
SiCl4 Silane, tetrachloro- 1 A1 424 330 -94 1.285
SiCl4 Silane, tetrachloro- 2 E 150 116 -34 1.290
PCl5 Phosphorus pentachloride 1 A1' 394 278 -116 1.418
PCl5 Phosphorus pentachloride 4 A2" 299 211 -88 1.417
PCl5 Phosphorus pentachloride 5 E' 592 424 -168 1.396
PCl5 Phosphorus pentachloride 6 E' 273 187 -86 1.456
PCl5 Phosphorus pentachloride 7 E' 100 61 -39 1.628
PCl5 Phosphorus pentachloride 8 E" 282 179 -103 1.574
GeCl4 Germanium Tetrachloride 1 A1 396 311 -85 1.274
GeCl4 Germanium Tetrachloride 2 E 134 100 -34 1.337
GeCl4 Germanium Tetrachloride 4 T2 172 138 -34 1.250
OClO- Chlorine dioxide anion 1 A1 790 524 -266 1.507
OClO- Chlorine dioxide anion 2 A1 418 220 -198 1.898
OClO- Chlorine dioxide anion 3 B2 823 542 -281 1.520
OClO Chlorine dioxide 1 A1 946 622 -323 1.520
OClO Chlorine dioxide 2 A1 448 267 -181 1.679
OClO Chlorine dioxide 3 B2 1110 625 -485 1.776
GeCl2 Germanium dichloride 2 A1 160 120 -40 1.339
BCl3+ Boron Trichloride cation 3 E' 1104 657 -447 1.681
S8 Octasulfur 1 A1 475 372 -103 1.278
S8 Octasulfur 2 A1 218 156 -62 1.401
S8 Octasulfur 3 B1 411 287 -124 1.430
S8 Octasulfur 4 B2 243 173 -70 1.407
S8 Octasulfur 5 E1 471 369 -102 1.277
S8 Octasulfur 6 E1 191 139 -52 1.377
S8 Octasulfur 7 E2 475 373 -102 1.273
S8 Octasulfur 8 E2 152 108 -44 1.406
S8 Octasulfur 10 E3 437 329 -108 1.329
S8 Octasulfur 11 E3 248 178 -70 1.395
N2O4 Dinitrogen tetroxide 9 B2u 265 209 -56 1.266
N2O3 Dinitrogen trioxide 9 torsion A" 63 124 61 0.510
SCl2 Sulfur dichloride 1 A1 525 412 -113 1.274
SCl2 Sulfur dichloride 2 A1 208 140 -68 1.481
SCl2 Sulfur dichloride 3 B2 535 411 -124 1.303
SF5 Sulfur pentafluoride 1 A1 892 689 -203 1.294
SF5 Sulfur pentafluoride 2 A1 633 466 -167 1.358
SF5 Sulfur pentafluoride 3 A1 554 257 -297 2.154
SF5 Sulfur pentafluoride 7 E 818 560 -257 1.459
SF5 Sulfur pentafluoride 8 E 525 280 -245 1.875
SF5 Sulfur pentafluoride 9 E 387 189 -198 2.044
C3O Tricarbon monoxide 5 Π 109 209 100 0.521
SiC2 Silicon dicarbide 3 B2 196 -260 -457 -0.755
C3 carbon trimer 3 Πu 63 266 203 0.238
MgOH magnesium hydroxide 3 torsion Π 188 365 177 0.515
PO2 Phosphorus dioxide 1 A1 1076 846 -230 1.271
PO2 Phosphorus dioxide 3 B2 1328 865 -462 1.534
P4 Phosphorus tetramer 1 A1 601 477 -123 1.258
P4 Phosphorus tetramer 2 E 361 278 -83 1.297
P4 Phosphorus tetramer 3 T2 467 357 -110 1.306
NCl nitrogen monochloride 1 Σ 817 648 -169 1.262
S3- Sulfur trimer anion 3 B2 594 434 -160 1.369
S3 Sulfur trimer 2 A1 281 437 156 0.642
Si2 Silicon diatomic 1 Σg 507 404 -103 1.256
P2H4 Diphosphine 6 A 437 350 -87 1.250
P2H4 Diphosphine 7 A 169 125 -44 1.357
PI3 Phosphorus triiodide 2 A1 111 87 -24 1.269
PI3 Phosphorus triiodide 4 E 79 60 -19 1.325
Fe(CO)5 Iron pentacarbonyl 6 A2" 2034 594 -1440 3.425
Fe(CO)5 Iron pentacarbonyl 7 A2" 619 464 -155 1.333
Fe(CO)5 Iron pentacarbonyl 15 E' 74 50 -25 1.497
H2S2 Disulfane 3 A 515 404 -110 1.272
H2S2 Disulfane 4 torsion A 417 312 -105 1.337
SeF4 Selenium tetrafluoride 3 A1 361 267 -94 1.354
SeF4 Selenium tetrafluoride 4 A1 156 105 -51 1.483
SeF4 Selenium tetrafluoride 7 B1 250 188 -62 1.328
SeF4 Selenium tetrafluoride 9 B2 409 307 -102 1.331
SiHF3 trifluorosilane 6 E 306 242 -64 1.265
SiH3Br bromosilane 3 A1 430 339 -91 1.269
SiH3Cl chlorosilane 3 A1 551 440 -111 1.252
SiI4 silicon tetraiodide 1 A1 168 133 -35 1.268
F3PO Phosphoryl fluoride 1 A1 1417 1100 -317 1.288
F3PO Phosphoryl fluoride 2 A1 873 665 -208 1.314
F3PO Phosphoryl fluoride 3 A1 472 348 -124 1.357
F3PO Phosphoryl fluoride 4 E 991 789 -202 1.257
F3PO Phosphoryl fluoride 5 E 482 325 -157 1.483
F3PO Phosphoryl fluoride 6 E 336 233 -103 1.442
SiCl2 Dichlorosilylene 1 A1 522 416 -106 1.254
SiCl2 Dichlorosilylene 2 A1 201 147 -54 1.366
HSiBr monobromosilylene 3 A' 413 315 -98 1.311
FSSF Difluorodisulfane 2 A 615 386 -229 1.591
FSSF Difluorodisulfane 3 A 301 187 -114 1.607
FSSF Difluorodisulfane 4 torsion A 183 129 -54 1.417
FSSF Difluorodisulfane 6 B 320 220 -100 1.458
XeF4 Xenon tetrafluoride 5 B2u 216 141 -75 1.528
SF5Cl sulfur chloropentafluoride 1 A1 851 663 -188 1.283
SF5Cl sulfur chloropentafluoride 2 A1 705 501 -205 1.408
SF5Cl sulfur chloropentafluoride 3 A1 603 403 -200 1.495
SF5Cl sulfur chloropentafluoride 4 A1 404 265 -139 1.526
SF5Cl sulfur chloropentafluoride 5 B1 504 305 -199 1.653
SF5Cl sulfur chloropentafluoride 6 B2 622 484 -138 1.286
SF5Cl sulfur chloropentafluoride 8 E 909 700 -209 1.299
SF5Cl sulfur chloropentafluoride 9 E 592 355 -237 1.667
SF5Cl sulfur chloropentafluoride 10 E 441 262 -179 1.683
SF5Cl sulfur chloropentafluoride 11 E 273 157 -116 1.735
SF2 sulfur difluoride 2 A1 355 250 -105 1.421
H3PO Phosphine oxide 3 A1 1144 899 -245 1.272
HSSSH trisulfane 8 B 480 375 -105 1.279
HSSSH trisulfane 5 A' 240 148 -92 1.622
HSSSH trisulfane 8 A" 480 376 -104 1.276
PF2 Phosphorus difluoride 2 A1 366 274 -92 1.336
PF2+ Phosphorus difluoride cation 1 A1 1012 810 -203 1.250
PF2+ Phosphorus difluoride cation 3 B2 1049 816 -233 1.285
HOClO Chlorous acid 3 A 978 665 -313 1.471
HOClO Chlorous acid 4 A 592 469 -122 1.260
HSiCl Chlorosilylene 3 A' 523 412 -111 1.269
SiCl Clorosilylidyne 1 Σ 531 419 -112 1.267
H3O+ hydronium cation 2 A1 954 620 -335 1.540
SBr2 Sulfur dibromide 1 A1 405 324 -81 1.251
SBr2 Sulfur dibromide 3 B2 418 333 -85 1.255
SeCl2 Selenium Dichloride 2 A1 153 116 -37 1.320
C2H4O4 Formic acid dimer 13 Au 69 102 33 0.680
HS2 Thiosulfeno radical 3 A' 596 438 -158 1.360
ClONO2 Chlorine nitrate 7 A' 273 205 -68 1.332
SiBr Silicon monobromide 1 Σ 421 323 -98 1.303
SiBr+ Silicon monobromide cation 1 Σ 532 417 -115 1.275
SiF3 Silicon trifluoride radical 2 A1 406 321 -85 1.263
SiF3 Silicon trifluoride radical 4 E 290 224 -66 1.296
GeF Germanium monofluoride 1 Σ 809 566 -243 1.428
SCl sulfur monochloride 1 Σ 577 445 -132 1.297
PF+ phosphorus monofluoride cation 1 Σ 1043 828 -215 1.259
PCl phosphorus chloride 1 Σ 547 423 -124 1.293
ClOO chloroperoxy radical 2 A' 414 239 -174 1.728
ClOO chloroperoxy radical 3 A' 201 113 -88 1.783
B4H10 Tetraborane(10) 10 A1 827 660 -167 1.252
B4H10 Tetraborane(10) 11 A1 785 518 -267 1.516
B4H10 Tetraborane(10) 12 A1 559 217 -342 2.571
B4H10 Tetraborane(10) 19 A2 662 386 -276 1.715
FSN Thiazyl fluoride 3 A' 366 281 -85 1.301
BH3PH3 borane phosphine 5 A1 572 397 -175 1.440
AlCN Aluminum monocyanide 3 Π 132 193 61 0.684
B5H9 pentaborane9 13 B1 240 596 356 0.402
B5H9 pentaborane9 16 B2 1036 745 -291 1.391
B5H9 pentaborane9 18 B2 600 406 -194 1.479
B5H9 pentaborane9 22 E 1409 1029 -380 1.369
BCl boron monochloride 1 Σ 829 642 -187 1.292
SSO Disulfur monoxide 1 A' 1166 872 -294 1.337
SSO Disulfur monoxide 2 A' 679 473 -206 1.435
SSO Disulfur monoxide 3 A' 380 272 -108 1.396
OBrO Bromine dioxide radical 1 A1 799 621 -178 1.287
OBrO Bromine dioxide radical 2 A1 312 221 -91 1.413
OBrO Bromine dioxide radical 3 B2 849 608 -240 1.395
OPCl Phosphorus oxychloride 3 A' 492 233 -259 2.110
H3AlO3 Aluminum hydroxide 8 E' 655 412 -243 1.591
AlBr Aluminum monobromide 1 Σ 375 290 -85 1.293
SeBr2 Selenium dibromide 2 A1 105 82 -23 1.274
S2 Sulfur diatomic 1 Σg 720 540 -180 1.333
S2N2 Disulfur dinitride 1 Ag 913 708 -205 1.290
S2N2 Disulfur dinitride 4 B2u 790 468 -322 1.688
S2N2 Disulfur dinitride 6 B3u 474 313 -161 1.515
H2POH Phosphinous acid 9 A" 375 242 -134 1.554
Mg2 Magnesium diatomic 1 Σg 48 30 -18 1.607
ClOF3 Chlorine trifluoride oxide 1 A' 1222 739 -483 1.654
ClOF3 Chlorine trifluoride oxide 2 A' 694 484 -210 1.434
ClOF3 Chlorine trifluoride oxide 3 A' 489 382 -107 1.280
ClOF3 Chlorine trifluoride oxide 4 A' 482 262 -220 1.843
ClOF3 Chlorine trifluoride oxide 5 A' 319 168 -151 1.904
ClOF3 Chlorine trifluoride oxide 6 A' 224 114 -110 1.961
ClOF3 Chlorine trifluoride oxide 8 A" 499 290 -209 1.719
ClOF3 Chlorine trifluoride oxide 9 A" 412 218 -194 1.893
SF3 Sulfur trifluoride 5 A" 682 534 -148 1.276
Al2 Aluminum diatomic 1 Σg 284 206 -78 1.377
CHFCl Chlorofluoromethyl radical 6 A 540 348 -192 1.551
ClS2 Sulfur chloride 1 A' 662 476 -186 1.392
ClS2 Sulfur chloride 2 A' 450 353 -97 1.274
ClS2 Sulfur chloride 3 A' 196 150 -46 1.307
ZnCH3 Zinc monomethyl 6 E 315 603 288 0.522
H2CNCN cyanamide, methylene 3 A' 2208 2977 769 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2131 510 0.761
ClSO Sulfur chloride oxide 1 A' 1163 887 -276 1.311
C2H3NO Nitrosoethylene 11 A' 490 323 -167 1.517
SNO Nitrogen oxide sulfide 3 A' 792 455 -338 1.743
ONNO NO dimer 2 A1 239 392 153 0.610
ONNO NO dimer 3 A1 135 247 113 0.544
ONNO NO dimer 4 torsion A2 117 187 70 0.626
ONNO NO dimer 6 B2 429 640 211 0.670
INO Nitrosyl iodide 2 A' 216 476 260 0.453
INO Nitrosyl iodide 3 A' 470 237 -233 1.981
SSCl2 Thiothionyl chloride 1 A' 699 511 -188 1.367
AlNC Aluminum isocyanide 3 Π 100 218 118 0.460
SFCl Sulfur chloride fluoride 2 A' 552 419 -133 1.316
SFCl Sulfur chloride fluoride 3 A' 277 189 -88 1.463
ClONO chlorine nitrite 5 A' 270 169 -101 1.599
HSO3 Hydroxysulfonyl radical 2 A 1309 1040 -269 1.258
HSO3 Hydroxysulfonyl radical 3 A 1296 739 -557 1.753
HSO3 Hydroxysulfonyl radical 4 A 1097 624 -474 1.759
HSO3 Hydroxysulfonyl radical 5 A 759 546 -214 1.391
HSO3 Hydroxysulfonyl radical 6 A 538 341 -198 1.581
NSO sulfinyl amidogen 1 A' 1202 788 -414 1.525
NSO sulfinyl amidogen 2 A' 1010 531 -479 1.904