return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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

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 BLYP/6-31G
Calculated values were scaled by 0.9924.

Species Name mode Symmetry Experiment Theory difference ratio
CCl4 Carbon tetrachloride 3 T2 776 633 -143 1.225
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.638
CH3CONH2 Acetamide 20 A 259 421 162 0.614
CH3COOH Acetic acid 11 A' 657 541 -116 1.215
CH3COOH Acetic acid 18 A" 93 66 -27 1.399
CH3OH Methyl alcohol 12 A" 200 346 146 0.578
CH3COCH3 Acetone 12 A2 77 52 -25 1.481
CHCl3 Chloroform 5 E 774 623 -151 1.243
C2H6O2S Dimethyl sulfone 6 A1 1013 779 -234 1.300
C2H6O2S Dimethyl sulfone 7 A1 703 490 -213 1.433
C2H6O2S Dimethyl sulfone 8 A1 496 330 -166 1.502
C2H6O2S Dimethyl sulfone 9 A1 294 198 -96 1.482
C2H6O2S Dimethyl sulfone 13 A2 326 187 -139 1.739
C2H6O2S Dimethyl sulfone 17 B1 1269 1021 -248 1.243
C2H6O2S Dimethyl sulfone 19 B1 396 254 -142 1.560
C2H6O2S Dimethyl sulfone 20 B1 262 145 -117 1.807
C2H6O2S Dimethyl sulfone 26 B2 771 560 -211 1.376
C2H6O2S Dimethyl sulfone 27 B2 465 281 -184 1.655
CH3CCl3 Ethane, 1,1,1-trichloro- 10 E 724 581 -143 1.245
C2H4+ Ethylene cation 4 Au 84 -582 -666 -0.145
CH3NH2 methyl amine 9 A' 780 589 -191 1.323
CH3SH+ Methanethiol cation 8 A' 687 552 -135 1.244
CH2Br2 dibromomethane 9 B2 653 531 -122 1.231
CH2ClBr Methane, bromochloro- 4 A' 744 605 -139 1.229
CH3CH2Cl Ethyl chloride 10 A' 677 555 -122 1.221
CH3CH2NH2 Ethylamine 13 A' 773 627 -146 1.233
CH2Cl2 Methylene chloride 9 B2 758 611 -147 1.241
CHONH2 formamide 12 A" 289 495 207 0.583
HNCO Isocyanic acid 4 A' 777 598 -178 1.298
HNCO Isocyanic acid 6 A" 656 526 -131 1.249
CH2NOH formaldoxime 8 A' 893 734 -159 1.216
CH3SCH3 Dimethyl sulfide 7 A1 282 231 -51 1.222
CHBr3 bromoform 5 E 669 550 -119 1.217
CH3CHClCH3 Propane, 2-chloro- 12 A' 633 519 -114 1.221
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.215
CH3COCl Acetyl Chloride 9 A' 445 366 -79 1.217
CH3COCl Acetyl Chloride 15 A" 166 127 -39 1.306
CCl2O Phosgene 5 B2 849 698 -151 1.217
CHF2Cl difluorochloromethane 6 A' 413 341 -72 1.212
CBr2F2 Methane, dibromodifluoro- 3 A1 140 282 142 0.496
CBr2F2 Methane, dibromodifluoro- 8 B2 831 684 -147 1.214
CBrCl3 Methane, bromotrichloro- 4 E 775 620 -155 1.250
CFCl3 Trichloromonofluoromethane 2 A1 535 442 -93 1.210
CFCl3 Trichloromonofluoromethane 4 E 847 685 -162 1.237
CF2Cl2 difluorodichloromethane 3 A1 458 378 -80 1.211
CF2Cl2 difluorodichloromethane 6 B1 902 743 -159 1.214
CF3Cl Methane, chlorotrifluoro- 3 A1 476 393 -83 1.212
C2F6 hexafluoroethane 4 A1u 68 51 -17 1.320
C3F8 perfluoropropane 13 A2 276 208 -68 1.325
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 59 -16 1.280
CH2ClCHClCH3 Propane, 1,2-dichloro- 20 A 750 615 -135 1.220
CH2ClCHClCH3 Propane, 1,2-dichloro- 21 A 685 555 -130 1.234
CF2CCl2 difluorodichloroethylene 6 A2 167 137 -30 1.220
CF2CCl2 difluorodichloroethylene 7 B1 1327 528 -799 2.514
CF2CCl2 difluorodichloroethylene 8 B1 989 298 -691 3.314
CF2CCl2 difluorodichloroethylene 11 B2 564 413 -151 1.365
CF2CCl2 difluorodichloroethylene 12 B2 323 173 -150 1.867
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 97 -21 1.211
CH2ClCH2Cl Ethane, 1,2-dichloro- 17 Bu 728 594 -134 1.226
C3H6O 2-Propen-1-ol 24 A 188 104 -85 1.817
CH3OCHO methyl formate 18 A" 130 74 -56 1.758
C4H8O2 1,4-Dioxane 19 Au 288 229 -59 1.258
CO2 Carbon dioxide 3 Πu 667 526 -141 1.268
C2Cl4 Tetrachloroethylene 4 Au 110 87 -23 1.265
C5H8 Cyclopentene 18 A' 254 112 -142 2.278
C4H8 cyclobutane 6 A1 199 138 -61 1.445
CH2N4 1H-Tetrazole 10 A' 969 792 -177 1.224
CH2N4 1H-Tetrazole 11 A' 925 713 -212 1.297
C2H4O3 trioxolane124 19 B 926 760 -166 1.219
C2H4O3 trioxolane124 21 B 193 147 -46 1.313
C2H2N4 sym-tetrazine 18 B3u 254 130 -124 1.954
N2H4 Hydrazine 6 A 780 593 -187 1.315
N2H4 Hydrazine 12 B 966 626 -340 1.543
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 312 -897 3.870
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 364 -169 1.466
C6F6 hexafluorobenzene 8 B2g 243 172 -71 1.415
C6F6 hexafluorobenzene 20 E2u 175 128 -47 1.371
HOCN cyanic acid 5 A' 460 371 -89 1.240
C4H6O2 2,3-Butanedione 9 Ag 614 507 -107 1.210
C4H6O2 2,3-Butanedione 21 Bg 240 96 -144 2.503
Cl2CS Thiophosgene 5 B2 816 633 -183 1.289
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.669
C2H3NO3 Oxamic acid 3 A' 2600 3410 810 0.762
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.260
C2H3NO3 Oxamic acid 16 A" 984 769 -215 1.280
C2H3NO3 Oxamic acid 17 A" 815 658 -157 1.238
C2H3NO3 Oxamic acid 21 A" 162 82 -80 1.978
C3H6O Oxetane 7 A1 1018 805 -213 1.264
C3H6O Oxetane 18 B1 90 73 -17 1.229
C3H6O Oxetane 23 B2 1228 932 -296 1.317
C3O2 Carbon suboxide 7 Πu 61 147 86 0.415
HCNO fulminic acid 5 Π 224 158 -66 1.418
CBr4 Carbon tetrabromide 3 T2 672 554 -118 1.213
C5H8 1,4-Pentadiene 16 A 137 295 158 0.464
CH2FCl fluorochloromethane 5 A' 760 614 -146 1.239
CHFClBr fluorochlorobromomethane 5 A 788 628 -160 1.254
CH3NO3 Methyl nitrate 11 A' 578 456 -122 1.267
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 175 -52 1.294
CH3ONO Methyl nitrite 9 A' 627 481 -146 1.304
CH3ONO Methyl nitrite 10 A' 346 277 -69 1.250
CH3ONO Methyl nitrite 15 A" 186 64 -122 2.900
CH3SSCH3 Disulfide, dimethyl 10 A 509 393 -116 1.294
CH3SSCH3 Disulfide, dimethyl 11 A 240 186 -54 1.292
CH3SSCH3 Disulfide, dimethyl 13 A 117 76 -41 1.531
CH3SSCH3 Disulfide, dimethyl 23 B 274 211 -63 1.296
CDCl3 trichloromethane-d 5 E 749 612 -137 1.223
C4H6O Cyclobutanone 12 A2 1163 938 -225 1.240
C4H6O Cyclobutanone 13 A2 909 654 -255 1.390
CaO Calcium monoxide 1 Σ 732 537 -195 1.364
GeO2 Germanium dioxide 3 Πu 196 117 -79 1.678
LiOH lithium hydroxide 3 Π 257 405 148 0.634
SiF2 Silicon difluoride 2 A1 345 266 -79 1.298
SiF2+ Silicon difluoride cation 2 A1 350 226 -124 1.550
SiF2 Silicon difluoride 2 A1 278 212 -66 1.313
FCN Cyanogen fluoride 3 Π 451 372 -79 1.212
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 350 -106 1.303
CCl2 dichloromethylene 2 A1 335 260 -75 1.290
CCl2 dichloromethylene 3 B2 758 559 -199 1.356
FCO+ Carbonyl fluoride cation 3 Π 650 470 -180 1.384
CH3OO methylperoxy radical 12 A" 170 119 -51 1.424
CF2 Difluoromethylene 2 A1 667 535 -132 1.247
CF3+ Trifluoromethyl cation 2 A2" 809 667 -142 1.212
C4H9N Cyclobutylamine 21 A' 174 120 -54 1.448
SF6 Sulfur Hexafluoride 1 A1g 774 545 -228 1.418
SF6 Sulfur Hexafluoride 2 Eg 642 518 -124 1.240
SF6 Sulfur Hexafluoride 4 T1u 616 353 -263 1.744
SF6 Sulfur Hexafluoride 5 T2g 525 298 -227 1.760
SF6 Sulfur Hexafluoride 6 T2u 347 190 -157 1.825
CH2OH Hydroxymethyl radical 9 A 234 402 168 0.582
ClCO carbonyl monochloride 2 A' 570 465 -105 1.227
ClCO carbonyl monochloride 3 A' 335 229 -106 1.464
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 877 -259 1.295
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 158 -106 1.671
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 107 -251 3.357
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 348 105 0.697
SO2F2 Sulfuryl fluoride 1 A1 1269 873 -396 1.454
SO2F2 Sulfuryl fluoride 2 A1 848 597 -251 1.421
SO2F2 Sulfuryl fluoride 3 A1 544 325 -219 1.672
SO2F2 Sulfuryl fluoride 4 A1 385 199 -186 1.938
SO2F2 Sulfuryl fluoride 5 A2 388 212 -176 1.826
SO2F2 Sulfuryl fluoride 6 B1 885 647 -238 1.368
SO2F2 Sulfuryl fluoride 7 B1 539 300 -239 1.797
SO2F2 Sulfuryl fluoride 8 B2 1502 994 -508 1.510
SO2F2 Sulfuryl fluoride 9 B2 553 314 -239 1.763
HCCF Fluoroacetylene 5 Π 367 285 -82 1.287
CH3CO Acetyl radical 4 A' 1420 3023 1603 0.470
CCl3 Trichloromethyl radical 3 E 898 707 -191 1.271
OH- hydroxide anion 1 Σ 3738 2991 -747 1.250
OH Hydroxyl radical 1 Σ 3738 3281 -456 1.139
CHCl2 dichloromethyl radical 6 A" 902 737 -165 1.224
NF2 Difluoroamino radical 2 A1 573 433 -140 1.322
CCl carbon monochloride 1 Σ 877 684 -193 1.283
CCl+ carbon monochloride cation 1 Σ 1175 934 -241 1.258
SiH2Cl2 dichlorosilane 3 A1 527 426 -101 1.237
SiH2Cl2 dichlorosilane 4 A1 188 151 -37 1.247
SiH2Cl2 dichlorosilane 9 B2 590 483 -107 1.222
C4H6 Methylenecyclopropane 17 B1 360 284 -76 1.266
SeO2 Selenium dioxide 2 A1 373 295 -78 1.263
SO2 Sulfur dioxide 1 A1 1151 824 -327 1.397
SO2 Sulfur dioxide 2 A1 518 359 -159 1.442
SO2 Sulfur dioxide 3 B2 1362 913 -449 1.491
SO3 Sulfur trioxide 1 A1' 1065 719 -346 1.481
SO3 Sulfur trioxide 2 A2" 498 268 -230 1.858
SO3 Sulfur trioxide 3 E' 1391 920 -471 1.512
SO3 Sulfur trioxide 4 E' 530 330 -200 1.606
SeS- selenium monosulfide anion 1 Σ 469 359 -110 1.305
HClO4 perchloric acid 2 A' 1307 900 -407 1.453
HClO4 perchloric acid 3 A' 1180 717 -463 1.646
HClO4 perchloric acid 4 A' 1038 626 -412 1.658
HClO4 perchloric acid 5 A' 711 414 -297 1.719
HClO4 perchloric acid 6 A' 569 282 -287 2.020
HClO4 perchloric acid 7 A' 548 260 -288 2.107
HClO4 perchloric acid 8 A' 405 169 -236 2.395
HClO4 perchloric acid 9 A" 1242 718 -524 1.729
HClO4 perchloric acid 10 A" 576 281 -295 2.047
HClO4 perchloric acid 11 A" 408 182 -226 2.240
HClO4 perchloric acid 12 A" 191 -75 -266 -2.530
ClFO3 Perchloryl fluoride 1 A1 1061 640 -421 1.657
ClFO3 Perchloryl fluoride 2 A1 715 459 -256 1.557
ClFO3 Perchloryl fluoride 3 A1 549 267 -282 2.055
ClFO3 Perchloryl fluoride 4 E 1315 734 -581 1.792
ClFO3 Perchloryl fluoride 5 E 589 286 -303 2.059
ClFO3 Perchloryl fluoride 6 E 405 173 -232 2.340
SiO2 silicon dioxide 3 Πu 273 166 -107 1.647
PF5 Phosphorus pentafluoride 1 A1' 816 618 -198 1.321
PF5 Phosphorus pentafluoride 4 A2" 575 401 -174 1.433
PF5 Phosphorus pentafluoride 6 E' 533 370 -163 1.441
PF5 Phosphorus pentafluoride 7 E' 174 136 -38 1.283
PF5 Phosphorus pentafluoride 8 E" 520 344 -176 1.511
HF Hydrogen fluoride 1 Σ 4138 3546 -592 1.167
NH3 Ammonia 2 A1 950 492 -458 1.932
H2SO4 Sulfuric acid 3 A 1136 836 -300 1.359
H2SO4 Sulfuric acid 4 A 831 538 -293 1.545
H2SO4 Sulfuric acid 5 A 548 324 -224 1.692
H2SO4 Sulfuric acid 6 A 422 272 -149 1.549
H2SO4 Sulfuric acid 7 A 379 194 -184 1.949
H2SO4 Sulfuric acid 8 A 224 133 -91 1.684
H2SO4 Sulfuric acid 10 B 1452 1131 -321 1.284
H2SO4 Sulfuric acid 11 B 1157 927 -230 1.249
H2SO4 Sulfuric acid 12 B 882 596 -286 1.480
H2SO4 Sulfuric acid 13 B 558 307 -251 1.820
H2SO4 Sulfuric acid 14 B 506 290 -216 1.748
H2SO4 Sulfuric acid 15 B 288 160 -128 1.797
HNO3 Nitric acid 6 A' 647 519 -128 1.247
HNO3 Nitric acid 7 A' 579 477 -102 1.214
SOCl2 thionyl chloride 1 A' 1251 923 -328 1.356
SOCl2 thionyl chloride 2 A' 492 342 -150 1.440
SOCl2 thionyl chloride 3 A' 344 221 -123 1.557
SOCl2 thionyl chloride 4 A' 194 106 -88 1.829
SOCl2 thionyl chloride 5 A" 455 341 -114 1.336
SOCl2 thionyl chloride 6 A" 284 196 -88 1.452
PCl3 Phosphorus trichloride 1 A1 504 397 -107 1.268
PCl3 Phosphorus trichloride 2 A1 252 179 -73 1.408
PCl3 Phosphorus trichloride 3 E 482 392 -90 1.230
PCl3 Phosphorus trichloride 4 E 198 130 -68 1.518
H2O2 Hydrogen peroxide 4 A 371 98 -273 3.777
O2 Oxygen diatomic 1 Σg 1580 1292 -288 1.223
Cl2 Chlorine diatomic 1 Σg 560 437 -123 1.282
HNO2 Nitrous acid 5 A' 596 475 -120 1.254
MgF2 Magnesium fluoride 3 Πu 165 106 -59 1.553
F2O Difluorine monoxide 2 A1 461 357 -104 1.291
F2SO Thionyl Fluoride 1 A' 1335 967 -368 1.380
F2SO Thionyl Fluoride 2 A' 808 622 -187 1.300
F2SO Thionyl Fluoride 3 A' 530 330 -200 1.607
F2SO Thionyl Fluoride 4 A' 378 192 -186 1.969
F2SO Thionyl Fluoride 5 A" 747 605 -142 1.234
F2SO Thionyl Fluoride 6 A" 393 252 -140 1.556
FOOF Perfluoroperoxide 1 A 1210 974 -236 1.243
FOOF Perfluoroperoxide 4 A 202 167 -35 1.213
NF3 Nitrogen trifluoride 2 A1 647 489 -158 1.322
NF3 Nitrogen trifluoride 3 E 907 743 -164 1.220
NF3 Nitrogen trifluoride 4 E 492 360 -132 1.369
PF3 Phosphorus trifluoride 1 A1 892 730 -162 1.222
PF3 Phosphorus trifluoride 2 A1 487 335 -152 1.455
PF3 Phosphorus trifluoride 4 E 344 235 -109 1.462
SF4 Sulfur tetrafluoride 1 A1 892 661 -230 1.348
SF4 Sulfur tetrafluoride 3 A1 532 314 -218 1.693
SF4 Sulfur tetrafluoride 4 A1 228 93 -135 2.439
SF4 Sulfur tetrafluoride 5 A2 412 292 -120 1.412
SF4 Sulfur tetrafluoride 6 B1 865 680 -185 1.272
SF4 Sulfur tetrafluoride 7 B1 353 216 -137 1.632
SF4 Sulfur tetrafluoride 9 B2 475 328 -147 1.449
SiF4 Silicon tetrafluoride 1 A1 800 656 -144 1.219
SiF4 Silicon tetrafluoride 2 E 268 205 -63 1.308
SiF4 Silicon tetrafluoride 4 T2 389 309 -80 1.260
SeF6 Selenium hexafluoride 1 A1g 707 548 -159 1.291
SeF6 Selenium hexafluoride 4 T1u 437 301 -136 1.450
SeF6 Selenium hexafluoride 5 T2g 405 274 -131 1.476
SeF6 Selenium hexafluoride 6 T2u 264 169 -95 1.559
AsF3 Arsenic trifluoride 2 A1 337 276 -61 1.220
AsF3 Arsenic trifluoride 4 E 262 211 -51 1.242
AsF3 Arsenic trifluoride 4 E 262 211 -51 1.242
AsF5 Arsenic pentafluoride 4 A2" 400 328 -72 1.221
AsF5 Arsenic pentafluoride 6 E' 372 295 -77 1.263
AsF5 Arsenic pentafluoride 8 E" 386 307 -79 1.259
BrF3 Bromine trifluoride 1 A1 675 487 -188 1.386
BrF3 Bromine trifluoride 2 A1 552 431 -121 1.280
BrF3 Bromine trifluoride 3 A1 242 105 -137 2.306
BrF3 Bromine trifluoride 4 B1 242 188 -54 1.286
BrF3 Bromine trifluoride 6 B2 350 206 -144 1.698
HSO3F Fluorosulfonic acid 2 A 1486 1115 -371 1.333
HSO3F Fluorosulfonic acid 3 A 1243 957 -286 1.299
HSO3F Fluorosulfonic acid 4 A 1150 853 -297 1.348
HSO3F Fluorosulfonic acid 5 A 896 624 -272 1.436
HSO3F Fluorosulfonic acid 6 A 823 563 -260 1.461
HSO3F Fluorosulfonic acid 7 A 562 324 -238 1.733
HSO3F Fluorosulfonic acid 8 A 551 304 -247 1.813
HSO3F Fluorosulfonic acid 9 A 518 302 -216 1.715
HSO3F Fluorosulfonic acid 10 A 409 255 -154 1.606
HSO3F Fluorosulfonic acid 11 A 390 196 -194 1.995
HSO3F Fluorosulfonic acid 12 A 266 138 -128 1.922
KF Potassium Fluoride 1 Σ 428 351 -77 1.219
FNO3 Fluorine nitrate 6 A' 455 363 -92 1.255
FNO3 Fluorine nitrate 7 A' 303 211 -92 1.433
FNO3 Fluorine nitrate 8 A" 709 573 -136 1.237
BrF5 bromine pentafluoride 1 A1 683 484 -199 1.411
BrF5 bromine pentafluoride 2 A1 587 439 -148 1.336
BrF5 bromine pentafluoride 3 A1 369 196 -173 1.884
BrF5 bromine pentafluoride 4 B1 312 197 -115 1.582
BrF5 bromine pentafluoride 5 B2 535 419 -116 1.278
BrF5 bromine pentafluoride 6 B2 281 132 -149 2.132
BrF5 bromine pentafluoride 8 E 415 244 -171 1.704
BrF5 bromine pentafluoride 9 E 237 135 -102 1.757
ClF3 Chlorine trifluoride 1 A1 752 552 -200 1.361
ClF3 Chlorine trifluoride 3 A1 328 111 -217 2.943
ClF3 Chlorine trifluoride 5 B2 702 554 -148 1.266
ClF3 Chlorine trifluoride 6 B2 442 107 -335 4.134
Cl2O Dichlorine monoxide 2 A1 296 230 -66 1.288
Cl2O Dichlorine monoxide 3 B2 686 540 -146 1.270
SO2Cl2 Sulfuryl chloride 1 A1 1205 823 -382 1.464
SO2Cl2 Sulfuryl chloride 2 A1 577 373 -204 1.546
SO2Cl2 Sulfuryl chloride 3 A1 408 230 -178 1.777
SO2Cl2 Sulfuryl chloride 4 A1 218 106 -112 2.065
SO2Cl2 Sulfuryl chloride 5 A2 282 155 -127 1.819
SO2Cl2 Sulfuryl chloride 6 B1 586 366 -220 1.599
SO2Cl2 Sulfuryl chloride 7 B1 388 212 -176 1.827
SO2Cl2 Sulfuryl chloride 8 B2 1434 951 -483 1.508
SO2Cl2 Sulfuryl chloride 9 B2 362 200 -162 1.807
ZnCN Zinc monocyanide 3 Π 212 111 -101 1.913
ZnCl Zinc monochloride 1 Σ 391 321 -69 1.216
BrOCl BrOCl 1 A' 676 536 -140 1.261
GeCl Germanium monochloride 1 Σ 408 335 -72 1.216
N2O Nitrous oxide 3 Π 596 441 -156 1.353
S2Cl2 Disulfur dichloride 1 A 546 445 -101 1.227
S2Cl2 Disulfur dichloride 2 A 466 336 -130 1.388
S2Cl2 Disulfur dichloride 3 A 202 149 -53 1.357
S2Cl2 Disulfur dichloride 4 A 95 66 -29 1.430
S2Cl2 Disulfur dichloride 5 B 461 339 -122 1.359
S2Cl2 Disulfur dichloride 6 B 244 164 -80 1.485
SiHCl3 Trichlorosilane 2 A1 499 398 -101 1.254
SiHCl3 Trichlorosilane 3 A1 254 202 -52 1.259
SiHCl3 Trichlorosilane 5 E 600 495 -105 1.213
SiHCl3 Trichlorosilane 6 E 176 139 -37 1.262
NCl3 nitrogen trichloride 2 A1 349 263 -86 1.327
NCl3 nitrogen trichloride 3 E 642 482 -160 1.332
NCl3 nitrogen trichloride 4 E 257 191 -66 1.349
Cl3PO Phosphoryl chloride 1 A1 1322 1010 -312 1.308
Cl3PO Phosphoryl chloride 2 A1 481 336 -145 1.433
Cl3PO Phosphoryl chloride 3 A1 266 182 -84 1.459
Cl3PO Phosphoryl chloride 4 E 590 423 -167 1.394
Cl3PO Phosphoryl chloride 5 E 333 229 -104 1.453
Cl3PO Phosphoryl chloride 6 E 187 125 -62 1.493
SiCl4 Silane, tetrachloro- 1 A1 424 329 -95 1.290
SiCl4 Silane, tetrachloro- 2 E 150 115 -35 1.301
SiCl4 Silane, tetrachloro- 3 T2 621 513 -108 1.209
SiCl4 Silane, tetrachloro- 4 T2 221 176 -45 1.256
PCl5 Phosphorus pentachloride 1 A1' 395 277 -118 1.427
PCl5 Phosphorus pentachloride 2 A1' 370 218 -152 1.701
PCl5 Phosphorus pentachloride 3 A2" 465 341 -124 1.365
PCl5 Phosphorus pentachloride 4 A2" 299 215 -84 1.391
PCl5 Phosphorus pentachloride 5 E' 592 413 -179 1.432
PCl5 Phosphorus pentachloride 6 E' 273 188 -85 1.454
PCl5 Phosphorus pentachloride 7 E' 100 58 -42 1.728
PCl5 Phosphorus pentachloride 8 E" 261 183 -78 1.423
O3 Ozone 2 A1 705 574 -131 1.229
O3 Ozone 3 B2 1042 792 -250 1.316
OClO Chlorine dioxide 1 A1 946 633 -313 1.495
OClO Chlorine dioxide 2 A1 448 270 -178 1.657
OClO Chlorine dioxide 3 B2 1110 644 -467 1.725
GeCl2 Germanium dichloride 1 A1 409 331 -78 1.235
GeCl2 Germanium dichloride 2 A1 160 125 -35 1.280
S8 Octasulfur 1 A1 475 373 -102 1.272
S8 Octasulfur 2 A1 218 164 -54 1.327
S8 Octasulfur 3 B1 411 208 -203 1.977
S8 Octasulfur 4 B2 243 175 -68 1.387
S8 Octasulfur 5 E1 471 367 -104 1.283
S8 Octasulfur 6 E1 191 147 -44 1.298
S8 Octasulfur 7 E2 475 364 -111 1.307
S8 Octasulfur 8 E2 152 106 -46 1.432
S8 Octasulfur 10 E3 437 287 -150 1.523
S8 Octasulfur 11 E3 248 186 -62 1.334
N2O4 Dinitrogen tetroxide 7 B2g 657 536 -121 1.226
N2O4 Dinitrogen tetroxide 9 B2u 265 162 -103 1.638
N2O4 Dinitrogen tetroxide 11 B3g 480 396 -84 1.214
N2O4 Dinitrogen tetroxide 12 B3u 425 349 -76 1.217
N2O3 Dinitrogen trioxide 7 A' 205 163 -42 1.260
N2O3 Dinitrogen trioxide 9 A" 63 129 66 0.488
SCl2 Sulfur dichloride 1 A1 525 405 -120 1.296
SCl2 Sulfur dichloride 2 A1 208 142 -66 1.462
SCl2 Sulfur dichloride 3 B2 535 396 -139 1.350
SF5 Sulfur pentafluoride 1 A1 892 688 -204 1.297
SF5 Sulfur pentafluoride 2 A1 633 492 -141 1.287
SF5 Sulfur pentafluoride 3 A1 554 198 -356 2.799
SF5 Sulfur pentafluoride 7 E 818 641 -177 1.277
SF5 Sulfur pentafluoride 8 E 525 256 -268 2.046
SF5 Sulfur pentafluoride 9 E 387 183 -205 2.120
SiF+ silicon monofluoride cation 1 Σ 1051 842 -208 1.247
NS Mononitrogen monosulfide 1 Σ 1219 980 -239 1.244
C3 carbon trimer 3 Πu 63 183 119 0.347
PO2 Phosphorus dioxide 1 A1 1076 801 -275 1.343
PO2 Phosphorus dioxide 2 A1 397 310 -87 1.280
PO2 Phosphorus dioxide 3 B2 1328 890 -437 1.491
CaOH Calcium monohydroxide 2 Σ 353 564 211 0.625
CaOH Calcium monohydroxide 3 Π 609 364 -245 1.673
C4 Carbon tetramer 4 Πg 323 94 -229 3.454
C4 Carbon tetramer 5 Πu 160 127 -33 1.262
P4 Phosphorus tetramer 1 A1 601 480 -121 1.252
P4 Phosphorus tetramer 2 E 361 285 -76 1.267
P4 Phosphorus tetramer 3 T2 467 365 -102 1.279
Se2 Selenium diatomic 1 Σg 385 308 -77 1.250
Cu2 Copper dimer 1 Σg 265 399 134 0.663
PS phosphorus sulfide 1 Σ 739 598 -141 1.235
PS+ phosphorus monosulfide cation 1 Σ 845 686 -159 1.231
S3- Sulfur trimer anion 3 B2 594 418 -176 1.422
S3 Sulfur trimer 1 A1 581 446 -135 1.301
S3 Sulfur trimer 2 A1 281 192 -89 1.466
S3 Sulfur trimer 3 B2 680 479 -201 1.418
ClNO2 Nitryl chloride 6 B2 408 334 -74 1.221
P2H4 H2PPH2 6 A 437 347 -90 1.258
P2H4 H2PPH2 7 A 169 119 -50 1.421
GaCl3 Gallium trichloride 2 A2" 143 115 -28 1.245
H2S2 Disulfane 3 A 515 400 -115 1.287
H2S2 Disulfane 4 A 417 335 -83 1.247
SiH3Cl chlorosilane 3 A1 551 444 -107 1.240
F3PO Phosphoryl fluoride 1 A1 1417 1094 -323 1.295
F3PO Phosphoryl fluoride 2 A1 873 657 -216 1.328
F3PO Phosphoryl fluoride 3 A1 472 334 -138 1.415
F3PO Phosphoryl fluoride 4 E 991 797 -194 1.244
F3PO Phosphoryl fluoride 5 E 482 315 -167 1.528
F3PO Phosphoryl fluoride 6 E 336 219 -117 1.534
AlFCl2 Aluminum dichloride fluoride 2 A1 450 367 -83 1.226
ND3 Ammonia-d3 2 A1 748 376 -372 1.987
SiCl2 Dichlorosilylene 1 A1 522 417 -104 1.250
SiCl2 Dichlorosilylene 2 A1 201 144 -57 1.393
SiCl2 Dichlorosilylene 3 B2 509 416 -93 1.223
AlCl Aluminum monochloride 1 Σ 482 393 -89 1.226
SiS2 Silicon disulfide 1 Σg 514 421 -93 1.220
KrF2 Krypton difluoride 1 Σg 449 355 -94 1.264
KrF2 Krypton difluoride 2 Σu 593 470 -123 1.261
KrF2 Krypton difluoride 3 Πu 235 154 -81 1.528
SiH- silicon monohydride anion 1 Σ 2175 1606 -569 1.354
N2F2 Dinitrogen difluoride, (E)- 2 Ag 1018 839 -179 1.213
N2F2 Dinitrogen difluoride, (E)- 3 Ag 603 489 -114 1.232
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 299 -65 1.216
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 337 -86 1.255
SF5Cl sulfur chloropentafluoride 1 A1 855 689 -166 1.240
SF5Cl sulfur chloropentafluoride 2 A1 707 519 -188 1.363
SF5Cl sulfur chloropentafluoride 3 A1 602 375 -227 1.605
SF5Cl sulfur chloropentafluoride 4 A1 402 246 -156 1.634
SF5Cl sulfur chloropentafluoride 5 B1 625 285 -340 2.194
SF5Cl sulfur chloropentafluoride 7 B2 505 188 -317 2.691
SF5Cl sulfur chloropentafluoride 9 E 579 331 -248 1.748
SF5Cl sulfur chloropentafluoride 10 E 441 245 -196 1.803
SF5Cl sulfur chloropentafluoride 11 E 397 144 -253 2.752
SF2 sulfur difluoride 1 A1 839 685 -153 1.224
SF2 sulfur difluoride 2 A1 355 238 -117 1.492
HPO HPO 2 A' 1188 936 -252 1.269
CaF Calcium monofluoride 1 Σ 581 472 -109 1.231
SO Sulfur monoxide 1 Σ 1151 890 -261 1.293
SO+ sulfur monoxide cation 1 Σ 1360 1004 -356 1.355
SO Sulfur monoxide 1 Σ 1069 884 -185 1.209
BrCl Bromine monochloride 1 Σ 444 356 -89 1.249
HOClO Chlorous acid 2 A 1173 967 -207 1.214
HOClO Chlorous acid 3 A 978 726 -253 1.348
HOClO Chlorous acid 4 A 592 445 -146 1.328
SiCl Clorosilylidyne 1 Σ 536 425 -110 1.259
H3O+ hydronium cation 2 A1 954 585 -369 1.631
ZnH2 Zinc hydride 3 Πu 633 486 -146 1.301
DF Hydrofluoric acid-d 1 Σ 2998 2571 -428 1.166
PO- phosphorus monoxide anion 1 Σ 1000 808 -192 1.238
PO Phosphorus monoxide 1 Σ 1233 980 -254 1.259
PO+ phosphorus monoxide cation 1 Σ 1405 1115 -290 1.260
C2H4O4 Formic acid dimer 13 Au 1050 90 -960 11.640
HS2 Thiosulfeno radical 3 A' 596 454 -143 1.315
ClONO2 Chlorine nitrate 6 A' 434 351 -83 1.236
ClONO2 Chlorine nitrate 7 A' 273 181 -92 1.508
ClONO2 Chlorine nitrate 8 A" 711 584 -127 1.218
SiF3 Silicon trifluoride radical 1 A1 835 682 -153 1.225
SiF3 Silicon trifluoride radical 2 A1 406 310 -96 1.311
SiF3 Silicon trifluoride radical 4 E 290 219 -71 1.326
ClO Monochlorine monoxide 1 Σ 854 703 -151 1.214
SCl sulfur monochloride 1 Σ 577 450 -127 1.283
FO2 Dioxygen monofluoride 1 A' 1487 1194 -293 1.245
CaCl calcium monochloride 1 Σ 368 292 -75 1.258
PF+ phosphorus monofluoride cation 1 Σ 1053 824 -230 1.279
CHBr bromomethylene 3 A' 676 542 -135 1.249
PCl phosphorus chloride 1 Σ 551 434 -118 1.271
ClOO chloroperoxy radical 1 A' 1443 1174 -269 1.229
AsCl Arsenic monochloride 1 Σ 443 342 -101 1.294
BBr Boron monobromide 1 Σ 684 562 -123 1.218
BCl boron monochloride 1 Σ 840 672 -168 1.250
SSO Disulfur monoxide 1 A' 1166 841 -325 1.387
SSO Disulfur monoxide 2 A' 679 478 -201 1.421
SSO Disulfur monoxide 3 A' 380 263 -117 1.444
OBrO OBrO 1 A1 799 591 -208 1.352
OBrO OBrO 2 A1 312 231 -81 1.351
OBrO OBrO 3 B2 849 602 -247 1.411
BrOBr Bromine oxide 3 B2 629 497 -132 1.266
S2 Sulfur diatomic 1 Σg 726 553 -173 1.312
H2POH Phosphinous acid 6 A' 797 631 -166 1.263
H2POH Phosphinous acid 9 A" 375 201 -174 1.867
Mg2 Magnesium diatomic 1 Σg 51 32 -19 1.605
SF3 Sulfur trifluoride 1 A' 844 675 -169 1.251
ClS2 Sulfur chloride 1 A' 662 524 -138 1.264
ClS2 Sulfur chloride 2 A' 450 326 -124 1.379
ClS2 Sulfur chloride 3 A' 196 149 -47 1.315
BrONO2 Bromine nitrate 5 A' 564 464 -100 1.216
BrONO2 Bromine nitrate 8 A" 728 596 -132 1.221
ZnCH3 Zinc monomethyl 6 E 315 625 310 0.504
ClONO chlorine nitrite 5 A' 270 138 -132 1.958
CH3BO Borane, methyloxo- 7 E 897 1458 562 0.615
HSO3 HOSO2 2 A 1309 1016 -293 1.288
HSO3 HOSO2 3 A 1296 739 -557 1.753
HSO3 HOSO2 4 A 1097 709 -389 1.548
HSO3 HOSO2 5 A 759 498 -261 1.525
HSO3 HOSO2 6 A 538 332 -206 1.620
ONONO Nitrosyl nitrite 6 B1 140 111 -29 1.266
ONONO Nitrosyl nitrite 8 B2 705 580 -125 1.215