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/STO-3G
Calculated values were scaled by 0.9252.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 80 -65 1.806
C3H4O2 β–Propiolactone 21 A" 113 170 57 0.664
HCOOH Formic acid 7 A' 625 481 -144 1.298
CH3COOH Acetic acid 11 A' 657 447 -210 1.470
CH3COOH Acetic acid 18 A" 93 33 -60 2.830
CH3OH Methyl alcohol 12 A" 200 373 173 0.536
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 225 -83 1.368
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 477 -218 1.457
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 242 -91 1.374
C2H6O2S Dimethyl sulfone 5 A1 1121 839 -282 1.336
C2H6O2S Dimethyl sulfone 6 A1 1013 757 -256 1.337
C2H6O2S Dimethyl sulfone 7 A1 703 469 -234 1.498
C2H6O2S Dimethyl sulfone 8 A1 496 253 -243 1.960
C2H6O2S Dimethyl sulfone 9 A1 294 180 -114 1.638
C2H6O2S Dimethyl sulfone 13 A2 326 174 -152 1.870
C2H6O2S Dimethyl sulfone 17 B1 1269 946 -323 1.341
C2H6O2S Dimethyl sulfone 18 B1 986 747 -239 1.320
C2H6O2S Dimethyl sulfone 19 B1 396 237 -159 1.674
C2H6O2S Dimethyl sulfone 20 B1 262 71 -191 3.709
C2H6O2S Dimethyl sulfone 25 B2 958 734 -224 1.305
C2H6O2S Dimethyl sulfone 26 B2 771 451 -320 1.708
C2H6O2S Dimethyl sulfone 27 B2 465 233 -232 1.994
C2H4+ Ethylene cation 4 Au 84 -350 -434 -0.240
CHONH2 formamide 12 A" 289 -346 -635 -0.834
HNCO Isocyanic acid 5 A' 577 433 -145 1.334
HNCO Isocyanic acid 6 A" 656 458 -198 1.433
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 191 -85 1.441
CH3COCl Acetyl Chloride 15 A" 166 104 -62 1.592
CCl2O Phosgene 4 B1 580 446 -134 1.301
CHF2Cl difluorochloromethane 9 A" 366 276 -90 1.326
CHF3 Methane, trifluoro- 6 E 507 383 -124 1.323
CBr2F2 Methane, dibromodifluoro- 3 A1 140 290 150 0.482
CF2Cl2 difluorodichloromethane 4 A1 262 189 -73 1.386
CF2Cl2 difluorodichloromethane 5 A2 322 242 -80 1.332
CF2Cl2 difluorodichloromethane 9 B2 446 338 -108 1.321
CF3Cl Methane, chlorotrifluoro- 3 A1 476 350 -126 1.358
CF3Cl Methane, chlorotrifluoro- 5 E 563 429 -134 1.313
CF3Cl Methane, chlorotrifluoro- 6 E 350 248 -102 1.411
CF4 Carbon tetrafluoride 2 E 435 309 -126 1.409
CF4 Carbon tetrafluoride 4 T2 631 464 -167 1.359
C3F8 perfluoropropane 6 A1 547 418 -129 1.308
C3F8 perfluoropropane 7 A1 383 275 -108 1.391
C3F8 perfluoropropane 8 A1 318 211 -107 1.509
C3F8 perfluoropropane 9 A1 151 83 -68 1.811
C3F8 perfluoropropane 12 A2 347 252 -95 1.377
C3F8 perfluoropropane 13 A2 276 141 -135 1.963
C3F8 perfluoropropane 17 B1 618 474 -144 1.303
C3F8 perfluoropropane 18 B1 461 339 -122 1.358
C3F8 perfluoropropane 19 B1 219 126 -93 1.744
C3F8 perfluoropropane 23 B2 1008 776 -232 1.299
C3F8 perfluoropropane 25 B2 537 403 -134 1.334
C3F8 perfluoropropane 26 B2 337 227 -110 1.481
C3F8 perfluoropropane 27 B2 276 173 -103 1.592
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 476 -156 1.329
CF2CCl2 difluorodichloroethylene 6 A2 167 124 -43 1.343
CF2CCl2 difluorodichloroethylene 7 B1 1327 438 -889 3.027
CF2CCl2 difluorodichloroethylene 8 B1 989 223 -766 4.433
CF2CCl2 difluorodichloroethylene 11 B2 564 387 -177 1.458
CF2CCl2 difluorodichloroethylene 12 B2 323 134 -189 2.403
C6H5NO2 Nitrobenzene 13 A1 399 295 -104 1.353
C6H5NO2 Nitrobenzene 22 B1 675 519 -156 1.300
C6H5NO2 Nitrobenzene 36 B2 265 147 -118 1.801
C6H5CHO benzaldehyde 25 A' 224 169 -55 1.323
C6H4O2 parabenzoquinone 30 B3u 109 79 -29 1.370
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 86 -32 1.377
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 91 -32 1.354
C3H6O 2-Propen-1-ol 22 A 377 291 -87 1.298
C3H6O 2-Propen-1-ol 24 A 188 78 -110 2.403
CH3OCHO methyl formate 18 A" 130 64 -66 2.024
C5H12 Pentane 23 A2 131 100 -31 1.316
C3H2N2 Malononitrile 6 A1 167 125 -42 1.333
C4H5N Pyrrole 16 B1 475 345 -130 1.377
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 130 -63 1.480
C2F4 Tetrafluoroethylene 7 B2g 508 259 -249 1.961
C2F4 Tetrafluoroethylene 9 B2u 218 155 -63 1.408
CH3CH2CHO Propanal 15 A' 271 208 -63 1.301
CH3CH2CHO Propanal 24 A" 135 78 -57 1.730
C4H8O2 1,4-Dioxane 19 Au 288 199 -89 1.448
CO2 Carbon dioxide 3 Πu 667 426 -241 1.564
C2Cl4 Tetrachloroethylene 4 Au 110 84 -26 1.308
C5H8 Cyclopentene 18 A' 254 32 -222 7.822
C4H8 cyclobutane 6 A1 199 65 -134 3.058
C3H4N2 1H-Pyrazole 21 A" 516 324 -192 1.593
C3H4N2 1H-Imidazole 21 A" 539 386 -153 1.398
C2H3N3 1H-1,2,4-Triazole 14 A" 990 760 -230 1.302
C2H3N3 1H-1,2,4-Triazole 18 A" 640 361 -279 1.774
CH2N4 1H-Tetrazole 15 A" 578 367 -211 1.575
C2H4O3 trioxolane124 21 B 193 63 -130 3.050
C4H4N2 Pyridazine 13 A2 421 305 -116 1.381
C2H2N4 sym-tetrazine 5 Au 335 184 -151 1.818
C2H2N4 sym-tetrazine 13 B2u 883 604 -279 1.461
C2H2N4 sym-tetrazine 18 B3u 254 76 -178 3.345
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 7 A2 150 114 -36 1.316
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 295 -914 4.097
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 344 -189 1.551
CH2NN diazomethane 6 B1 406 283 -123 1.434
CH2NN diazomethane 9 B2 420 308 -112 1.362
COFCl Carbonic chloride fluoride 5 A' 415 317 -98 1.307
COFCl Carbonic chloride fluoride 6 A" 667 491 -176 1.357
CF2O Carbonic difluoride 3 A1 584 436 -148 1.338
CF2O Carbonic difluoride 4 B1 774 543 -231 1.425
CF2O Carbonic difluoride 6 B2 626 467 -159 1.340
CF3CN Acetonitrile, trifluoro- 2 A1 1227 935 -292 1.313
CF3CN Acetonitrile, trifluoro- 4 A1 522 382 -140 1.368
CF3CN Acetonitrile, trifluoro- 7 E 463 350 -113 1.324
CF3CN Acetonitrile, trifluoro- 8 E 196 127 -69 1.547
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 8 Bg 529 332 -197 1.595
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 12 Bu 175 130 -45 1.350
C6F6 hexafluorobenzene 7 B2g 715 549 -166 1.303
C6F6 hexafluorobenzene 8 B2g 243 150 -93 1.618
C6F6 hexafluorobenzene 20 E2u 175 106 -69 1.653
NH2CN cyanamide 5 A' 408 611 203 0.668
NH2CN cyanamide 9 A" 435 333 -102 1.305
HOCN cyanic acid 5 A' 460 346 -114 1.330
CH3CF3 Ethane, 1,1,1-trifluoro- 5 A1 606 463 -143 1.308
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 111 -114 2.018
CH3CF3 Ethane, 1,1,1-trifluoro- 12 E 365 281 -84 1.301
C4H6O2 2,3-Butanedione 9 Ag 614 444 -170 1.384
C4H6O2 2,3-Butanedione 16 Au 48 -24 -72 -2.007
C4H6O2 2,3-Butanedione 21 Bg 240 30 -210 8.066
C4H6O2 2,3-Butanedione 30 Bu 250 170 -80 1.470
CH2CO Ketene 6 B1 528 382 -146 1.382
OCS Carbonyl sulfide 3 Π 520 392 -128 1.326
C3O2 Carbon suboxide 5 Πg 573 438 -135 1.308
C3O2 Carbon suboxide 6 Πu 550 406 -144 1.355
C3O2 Carbon suboxide 7 Πu 61 111 50 0.550
HCNO fulminic acid 4 Π 537 410 -127 1.310
HCNO fulminic acid 5 Π 224 -493 -717 -0.455
CH3COF Acetyl fluoride 15 A" 123 64 -59 1.915
C5H8 1,4-Pentadiene 16 A 137 268 131 0.511
C5H8 1,4-Pentadiene 17 A 102 68 -34 1.507
CH3NO3 Methyl nitrate 10 A' 657 492 -165 1.334
CH3NO3 Methyl nitrate 11 A' 578 404 -174 1.429
CH3NO3 Methyl nitrate 12 A' 340 253 -87 1.344
CH3NO3 Methyl nitrate 16 A" 758 463 -295 1.636
CH3ONO Methyl nitrite 15 A" 186 83 -103 2.253
CH3SSCH3 Disulfide, dimethyl 13 A 117 78 -39 1.504
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A" 138 81 -57 1.708
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 81 -47 1.579
C5H8O Methyl cyclopropyl ketone 21 A' 246 183 -63 1.348
C5H8O Methyl cyclopropyl ketone 36 A" 61 30 -31 2.033
GaAs Gallium arsenide 1 Σ 215 407 192 0.528
CaO Calcium monoxide 1 Σ 732 539 -193 1.357
GeO2 Germanium dioxide 2 Σu 1062 771 -291 1.377
GeO2 Germanium dioxide 3 Πu 196 126 -70 1.557
LiOH lithium hydroxide 3 Π 257 663 407 0.387
SiF2+ Silicon difluoride cation 2 A1 350 242 -108 1.445
GeH3CH3 methyl germane 6 A2 157 117 -40 1.341
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 324 -132 1.406
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 128 -43 1.337
Si2H6 disilane 4 A1u 131 78 -53 1.674
FCO+ Carbonyl fluoride cation 3 Π 650 376 -274 1.728
C2H5 Ethyl radical 9 A' 528 373 -155 1.415
C2H Ethynyl radical 3 Π 372 136 -236 2.735
CH3OO methylperoxy radical 12 A" 170 96 -74 1.768
CF3 Trifluoromethyl radical 2 A1 701 539 -162 1.301
CF3 Trifluoromethyl radical 4 E 509 390 -119 1.304
CF3+ Trifluoromethyl cation 2 A2" 809 532 -277 1.519
C4H9N Cyclobutylamine 21 A' 174 86 -88 2.034
SF6 Sulfur Hexafluoride 1 A1g 774 537 -237 1.441
SF6 Sulfur Hexafluoride 4 T1u 616 324 -292 1.900
SF6 Sulfur Hexafluoride 5 T2g 525 271 -254 1.934
SF6 Sulfur Hexafluoride 6 T2u 347 190 -157 1.824
CH2OH Hydroxymethyl radical 8 A 482 699 217 0.690
CH2OH Hydroxymethyl radical 9 A 234 514 280 0.455
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 839 -297 1.354
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 150 -114 1.764
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 93 -265 3.860
SO2F2 Sulfuryl fluoride 1 A1 1269 827 -442 1.534
SO2F2 Sulfuryl fluoride 2 A1 848 569 -279 1.491
SO2F2 Sulfuryl fluoride 3 A1 544 234 -310 2.327
SO2F2 Sulfuryl fluoride 4 A1 385 165 -220 2.335
SO2F2 Sulfuryl fluoride 5 A2 388 173 -215 2.243
SO2F2 Sulfuryl fluoride 6 B1 885 608 -277 1.455
SO2F2 Sulfuryl fluoride 7 B1 539 228 -311 2.366
SO2F2 Sulfuryl fluoride 8 B2 1502 943 -559 1.594
SO2F2 Sulfuryl fluoride 9 B2 553 255 -298 2.169
HCCF Fluoroacetylene 5 Π 367 274 -93 1.337
OH- hydroxide anion 1 Σ 3738 2324 -1414 1.608
CCl+ carbon monochloride cation 1 Σ 1175 899 -276 1.308
CH2CHO Vinyloxy radical 12 A" 404 -383 -787 -1.055
C4H6 Methylenecyclopropane 17 B1 360 273 -87 1.318
SeO2 Selenium dioxide 1 A1 922 709 -213 1.301
SeO2 Selenium dioxide 2 A1 373 276 -97 1.351
SeO2 Selenium dioxide 3 B2 966 704 -261 1.371
SO2 Sulfur dioxide 1 A1 1151 860 -291 1.339
SO2 Sulfur dioxide 2 A1 518 352 -166 1.472
SO2 Sulfur dioxide 3 B2 1362 885 -477 1.539
SO3 Sulfur trioxide 1 A1' 1065 690 -375 1.543
SO3 Sulfur trioxide 2 A2" 498 144 -354 3.462
SO3 Sulfur trioxide 3 E' 1391 865 -526 1.608
SO3 Sulfur trioxide 4 E' 530 243 -287 2.182
C2Cl2 dichloroacetylene 4 Πg 333 230 -103 1.445
HClO4 perchloric acid 2 A' 1307 751 -556 1.741
HClO4 perchloric acid 3 A' 1180 598 -582 1.972
HClO4 perchloric acid 4 A' 1038 543 -495 1.913
HClO4 perchloric acid 5 A' 711 341 -370 2.083
HClO4 perchloric acid 6 A' 569 171 -398 3.326
HClO4 perchloric acid 7 A' 548 152 -396 3.598
HClO4 perchloric acid 8 A' 405 115 -290 3.516
HClO4 perchloric acid 9 A" 1242 593 -649 2.093
HClO4 perchloric acid 10 A" 576 161 -415 3.567
HClO4 perchloric acid 11 A" 408 118 -290 3.452
HClO4 perchloric acid 12 A" 191 19 -172 10.213
SiO2 silicon dioxide 3 Πu 273 108 -165 2.527
NaH sodium hydride 1 Σ 1172 1796 624 0.653
PF5 Phosphorus pentafluoride 1 A1' 816 590 -226 1.382
PF5 Phosphorus pentafluoride 4 A2" 575 362 -213 1.590
PF5 Phosphorus pentafluoride 5 E' 1024 785 -239 1.304
PF5 Phosphorus pentafluoride 6 E' 533 325 -208 1.642
PF5 Phosphorus pentafluoride 7 E' 174 56 -118 3.128
PF5 Phosphorus pentafluoride 8 E" 520 318 -202 1.636
HF Hydrogen fluoride 1 Σ 4138 3390 -749 1.221
NH3+ ammonia cation 2 A2" 903 655 -248 1.379
H2SO4 Sulfuric acid 3 A 1136 817 -319 1.390
H2SO4 Sulfuric acid 4 A 831 524 -307 1.586
H2SO4 Sulfuric acid 5 A 548 251 -298 2.188
H2SO4 Sulfuric acid 6 A 422 219 -202 1.924
H2SO4 Sulfuric acid 7 A 379 150 -229 2.529
H2SO4 Sulfuric acid 8 A 224 122 -102 1.831
H2SO4 Sulfuric acid 10 B 1452 1106 -346 1.313
H2SO4 Sulfuric acid 12 B 882 562 -320 1.570
H2SO4 Sulfuric acid 13 B 558 241 -317 2.313
H2SO4 Sulfuric acid 14 B 506 235 -271 2.151
H2SO4 Sulfuric acid 15 B 288 197 -91 1.464
NaF sodium fluoride 1 Σ 536 776 240 0.690
MgH2 magnesium dihydride 2 Σu 1572 2106 534 0.746
HNO3 Nitric acid 6 A' 647 445 -202 1.452
HNO3 Nitric acid 7 A' 579 357 -222 1.620
HNO3 Nitric acid 8 A" 762 471 -291 1.617
SOCl2 thionyl chloride 3 A' 344 253 -91 1.362
SOCl2 thionyl chloride 4 A' 194 112 -82 1.738
SOCl2 thionyl chloride 6 A" 284 219 -65 1.298
PCl3 Phosphorus trichloride 4 E 198 151 -47 1.312
H2O2 Hydrogen peroxide 4 A 371 163 -208 2.272
HN3 hydrogen azide 5 A' 534 366 -169 1.461
HN3 hydrogen azide 6 A" 607 411 -196 1.476
F2SO Thionyl Fluoride 1 A' 1335 954 -381 1.400
F2SO Thionyl Fluoride 3 A' 530 328 -203 1.618
F2SO Thionyl Fluoride 4 A' 378 213 -165 1.773
F2SO Thionyl Fluoride 6 A" 393 254 -139 1.548
FOOF Perfluoroperoxide 5 B 614 1037 423 0.592
GaF3 Gallium trifluoride 2 A2" 202 85 -117 2.380
GaF3 Gallium trifluoride 3 E' 745 355 -390 2.101
GaF3 Gallium trifluoride 4 E' 192 -283 -475 -0.678
NF3 Nitrogen trifluoride 4 E 492 363 -129 1.356
PF3 Phosphorus trifluoride 2 A1 487 360 -127 1.354
SiF4 Silicon tetrafluoride 1 A1 800 616 -184 1.298
SiF4 Silicon tetrafluoride 2 E 268 185 -83 1.446
SiF4 Silicon tetrafluoride 4 T2 389 268 -121 1.453
SeF6 Selenium hexafluoride 1 A1g 707 494 -213 1.431
SeF6 Selenium hexafluoride 2 Eg 659 492 -167 1.339
SeF6 Selenium hexafluoride 4 T1u 437 251 -186 1.741
SeF6 Selenium hexafluoride 5 T2g 405 229 -176 1.770
SeF6 Selenium hexafluoride 6 T2u 264 160 -104 1.652
AlF3 Aluminum trifluoride 2 A2" 297 191 -106 1.558
AlF3 Aluminum trifluoride 4 E' 263 197 -66 1.333
AsF5 Arsenic pentafluoride 1 A1' 734 554 -180 1.324
AsF5 Arsenic pentafluoride 4 A2" 400 290 -110 1.381
AsF5 Arsenic pentafluoride 5 E' 811 603 -208 1.345
AsF5 Arsenic pentafluoride 6 E' 372 248 -124 1.497
AsF5 Arsenic pentafluoride 7 E' 123 22 -101 5.601
AsF5 Arsenic pentafluoride 8 E" 386 272 -114 1.418
BeF2 Beryllium fluoride 3 Πu 343 262 -81 1.310
HSO3F Fluorosulfonic acid 2 A 1486 1082 -404 1.373
HSO3F Fluorosulfonic acid 3 A 1243 920 -323 1.351
HSO3F Fluorosulfonic acid 4 A 1150 820 -330 1.403
HSO3F Fluorosulfonic acid 5 A 896 596 -300 1.504
HSO3F Fluorosulfonic acid 6 A 823 536 -287 1.536
HSO3F Fluorosulfonic acid 7 A 562 244 -318 2.306
HSO3F Fluorosulfonic acid 8 A 551 237 -314 2.321
HSO3F Fluorosulfonic acid 9 A 518 230 -288 2.251
HSO3F Fluorosulfonic acid 10 A 409 219 -190 1.865
HSO3F Fluorosulfonic acid 11 A 390 153 -237 2.546
HSO3F Fluorosulfonic acid 12 A 266 146 -120 1.817
FNO Nitrosyl fluoride 1 A' 1844 1403 -441 1.314
FNO3 Fluorine nitrate 6 A' 455 346 -109 1.314
FNO3 Fluorine nitrate 7 A' 303 184 -119 1.647
FNO3 Fluorine nitrate 8 A" 709 413 -296 1.715
ClF3 Chlorine trifluoride 1 A1 752 518 -234 1.452
ClF3 Chlorine trifluoride 3 A1 328 190 -138 1.723
ClF3 Chlorine trifluoride 4 B1 328 191 -137 1.721
ClF3 Chlorine trifluoride 6 B2 442 249 -193 1.773
SO2Cl2 Sulfuryl chloride 1 A1 1205 839 -366 1.437
SO2Cl2 Sulfuryl chloride 2 A1 577 362 -215 1.595
SO2Cl2 Sulfuryl chloride 3 A1 408 222 -186 1.835
SO2Cl2 Sulfuryl chloride 4 A1 218 93 -125 2.339
SO2Cl2 Sulfuryl chloride 5 A2 282 150 -132 1.884
SO2Cl2 Sulfuryl chloride 6 B1 586 376 -210 1.560
SO2Cl2 Sulfuryl chloride 7 B1 388 197 -191 1.972
SO2Cl2 Sulfuryl chloride 8 B2 1434 915 -519 1.566
SO2Cl2 Sulfuryl chloride 9 B2 362 191 -171 1.899
NH2OH hydroxylamine 9 A" 386 163 -223 2.372
ZnCN Zinc monocyanide 2 Σ 418 679 261 0.616
ZnCN Zinc monocyanide 3 Π 212 511 299 0.415
N2O Nitrous oxide 3 Π 596 373 -223 1.597
NCl3 nitrogen trichloride 4 E 257 195 -62 1.320
Cl3PO Phosphoryl chloride 3 A1 266 176 -90 1.508
Cl3PO Phosphoryl chloride 5 E 333 215 -118 1.548
Cl3PO Phosphoryl chloride 6 E 187 121 -66 1.540
PCl5 Phosphorus pentachloride 2 A1' 370 282 -88 1.311
PCl5 Phosphorus pentachloride 4 A2" 299 225 -74 1.331
PCl5 Phosphorus pentachloride 6 E' 273 200 -73 1.365
PCl5 Phosphorus pentachloride 7 E' 100 53 -47 1.893
PCl5 Phosphorus pentachloride 8 E" 261 191 -70 1.364
O3 Ozone 2 A1 705 532 -173 1.326
OClO Chlorine dioxide 1 A1 946 633 -312 1.493
OClO Chlorine dioxide 2 A1 448 217 -230 2.061
OClO Chlorine dioxide 3 B2 1110 458 -653 2.426
NO+ nitric oxide cation 1 Σ 2377 1683 -694 1.413
NO2 Nitrogen dioxide 2 A1 750 547 -203 1.370
N2O4 Dinitrogen tetroxide 3 Ag 265 195 -70 1.356
N2O4 Dinitrogen tetroxide 4 Au 82 55 -27 1.487
N2O4 Dinitrogen tetroxide 6 B1u 755 536 -219 1.409
N2O4 Dinitrogen tetroxide 7 B2g 657 380 -277 1.727
N2O4 Dinitrogen tetroxide 9 B2u 265 59 -206 4.480
N2O4 Dinitrogen tetroxide 11 B3g 480 306 -174 1.569
N2O4 Dinitrogen tetroxide 12 B3u 425 230 -195 1.846
N2O3 Dinitrogen trioxide 7 A' 205 134 -71 1.526
N2O3 Dinitrogen trioxide 9 A" 63 122 59 0.516
SF5 Sulfur pentafluoride 1 A1 892 657 -235 1.357
SF5 Sulfur pentafluoride 3 A1 554 294 -260 1.884
SF5 Sulfur pentafluoride 8 E 525 297 -228 1.766
SF5 Sulfur pentafluoride 9 E 387 183 -205 2.121
NaK Sodium Potassium 1 Σ 124 245 120 0.508
Li2O dilithium oxide 3 Πu 112 175 63 0.639
GaP Gallium monophosphide 1 Σ 284 488 204 0.581
CaOH Calcium monohydroxide 2 Σ 353 587 234 0.601
CaOH Calcium monohydroxide 3 Π 609 -508 -1117 -1.199
NaLi lithium sodium 1 Σ 257 375 118 0.685
ClNO2 Nitryl chloride 2 A1 793 605 -188 1.311
ClNO2 Nitryl chloride 4 B1 652 434 -217 1.500
ClNO2 Nitryl chloride 6 B2 408 295 -113 1.382
P2H4 H2PPH2 7 A 169 126 -43 1.342
GaCl3 Gallium trichloride 2 A2" 143 99 -44 1.451
GaCl3 Gallium trichloride 3 E' 464 333 -131 1.393
GaCl3 Gallium trichloride 4 E' 131 -34 -165 -3.810
H2S2 Disulfane 4 A 417 305 -112 1.367
F3PO Phosphoryl fluoride 1 A1 1417 1058 -359 1.339
F3PO Phosphoryl fluoride 2 A1 873 620 -253 1.408
F3PO Phosphoryl fluoride 3 A1 472 289 -183 1.634
F3PO Phosphoryl fluoride 4 E 991 737 -254 1.344
F3PO Phosphoryl fluoride 5 E 482 249 -233 1.933
F3PO Phosphoryl fluoride 6 E 336 185 -151 1.819
GeH3 Germyl radical 2 A1 663 443 -220 1.498
GeH3 Germyl radical 4 E 857 628 -230 1.366
NH2- amino anion 1 A1 3122 2423 -698 1.288
NH2- amino anion 3 B2 3190 2506 -684 1.273
KrF2 Krypton difluoride 1 Σg 449 319 -130 1.407
KrF2 Krypton difluoride 3 Πu 235 131 -104 1.796
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1133 -390 1.344
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 268 -96 1.357
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 297 -126 1.422
SF5Cl sulfur chloropentafluoride 2 A1 707 535 -172 1.321
SF5Cl sulfur chloropentafluoride 3 A1 602 360 -242 1.673
SF5Cl sulfur chloropentafluoride 4 A1 402 254 -148 1.583
SF5Cl sulfur chloropentafluoride 5 B1 625 278 -347 2.251
SF5Cl sulfur chloropentafluoride 7 B2 505 187 -318 2.700
SF5Cl sulfur chloropentafluoride 9 E 579 316 -263 1.830
SF5Cl sulfur chloropentafluoride 10 E 441 241 -200 1.832
SF5Cl sulfur chloropentafluoride 11 E 397 145 -252 2.729
AlF2Cl Aluminum chloride difluoride 4 B1 260 189 -71 1.373
HOClO Chlorous acid 3 A 978 745 -233 1.313
HOClO Chlorous acid 4 A 592 453 -138 1.305
GaF Gallium monofluoride 1 Σ 622 1040 418 0.598
ZnH Zinc monohydride 1 Σ 1608 2165 557 0.743
C2H4O4 Formic acid dimer 2 Ag 2949 2004 -945 1.472
C2H4O4 Formic acid dimer 9 Ag 137 235 98 0.583
C2H4O4 Formic acid dimer 13 Au 1050 83 -967 12.576
C2H4O4 Formic acid dimer 24 Bu 268 555 287 0.483
ClONO2 Chlorine nitrate 6 A' 434 321 -113 1.353
ClONO2 Chlorine nitrate 7 A' 273 168 -105 1.625
ClONO2 Chlorine nitrate 8 A" 711 438 -274 1.625
SiF3 Silicon trifluoride radical 2 A1 406 311 -95 1.307
ClOO chloroperoxy radical 3 A' 201 316 115 0.637
AlH4- Aluminum tetrahydride anion 3 T2 1628 2059 431 0.791
SSO Disulfur monoxide 1 A' 1166 882 -285 1.323
SSO Disulfur monoxide 3 A' 380 287 -93 1.322
OBrO OBrO 1 A1 799 606 -193 1.319
OBrO OBrO 2 A1 312 194 -118 1.608
OBrO OBrO 3 B2 849 508 -341 1.672
H2OH2O water dimer 6 A' 311 596 285 0.522
H2OH2O water dimer 7 A' 143 376 233 0.380
H2OH2O water dimer 8 A' 103 316 213 0.326
H2OH2O water dimer 10 A" 523 873 350 0.599
H2OH2O water dimer 11 A" 108 358 250 0.302
Na2 Sodium diatomic 1 Σg 159 425 266 0.374
F3- trifluoride anion 2 Σu 550 831 281 0.662
H2POH Phosphinous acid 9 A" 375 138 -237 2.715
H3+ hydrogen trimer cation 2 E' 2521 1788 -734 1.410
Mg2 Magnesium diatomic 1 Σg 51 286 235 0.179
ClOF3 Chlorine trifluoride oxide 1 A' 1222 658 -564 1.858
ClOF3 Chlorine trifluoride oxide 2 A' 694 429 -265 1.616
ClOF3 Chlorine trifluoride oxide 3 A' 489 355 -134 1.378
ClOF3 Chlorine trifluoride oxide 4 A' 482 208 -274 2.316
ClOF3 Chlorine trifluoride oxide 5 A' 319 159 -160 2.013
ClOF3 Chlorine trifluoride oxide 6 A' 224 55 -169 4.084
ClOF3 Chlorine trifluoride oxide 8 A" 499 250 -249 1.997
ClOF3 Chlorine trifluoride oxide 9 A" 412 190 -222 2.164
BrONO2 Bromine nitrate 8 A" 728 434 -294 1.679
ClONO chlorine nitrite 5 A' 270 168 -102 1.610
CH3BO Borane, methyloxo- 7 E 897 1502 605 0.597
HSO3 HOSO2 3 A 1296 742 -554 1.746
HSO3 HOSO2 4 A 1097 546 -551 2.010
HSO3 HOSO2 5 A 759 505 -254 1.504
HSO3 HOSO2 6 A 538 320 -218 1.681
ONONO Nitrosyl nitrite 6 B1 140 103 -37 1.361