return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 PBEPBE/3-21G
Calculated values were scaled by 0.9909.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.690
CH3CONH2 Acetamide 20 A 259 399 140 0.649
CH3COOH Acetic acid 11 A' 657 537 -120 1.223
CH3OH Methyl alcohol 12 A" 200 394 194 0.507
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 507 -165 1.327
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 294 -88 1.300
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 241 -67 1.278
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 516 -179 1.346
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 228 -105 1.458
C2H6O2S Dimethyl sulfone 7 A1 703 521 -182 1.348
C2H6O2S Dimethyl sulfone 8 A1 496 382 -114 1.298
C2H6O2S Dimethyl sulfone 9 A1 294 227 -67 1.294
C2H6O2S Dimethyl sulfone 13 A2 326 186 -140 1.756
C2H6O2S Dimethyl sulfone 19 B1 396 263 -133 1.508
C2H6O2S Dimethyl sulfone 20 B1 262 162 -100 1.617
C2H6O2S Dimethyl sulfone 26 B2 771 577 -194 1.336
C2H6O2S Dimethyl sulfone 27 B2 465 296 -169 1.571
C2H4+ Ethylene cation 4 Au 84 -649 -734 -0.129
CHONH2 formamide 12 A" 289 474 185 0.609
HNCO Isocyanic acid 4 A' 777 593 -184 1.311
CH3SCH3 Dimethyl sulfide 7 A1 282 232 -50 1.218
CH3COCl Acetyl Chloride 9 A' 445 366 -79 1.215
CCl2O Phosgene 2 A1 567 466 -101 1.217
CCl2O Phosgene 5 B2 849 665 -184 1.277
CHF2Cl difluorochloromethane 4 A' 812 656 -156 1.237
CHF2Cl difluorochloromethane 6 A' 413 325 -88 1.270
CHF2Cl difluorochloromethane 9 A" 366 296 -70 1.236
CBr2F2 Methane, dibromodifluoro- 3 A1 140 296 156 0.473
CFCl3 Trichloromonofluoromethane 2 A1 535 441 -94 1.213
CFCl3 Trichloromonofluoromethane 4 E 847 699 -148 1.212
CF2Cl2 difluorodichloromethane 3 A1 458 372 -86 1.231
CF2Cl2 difluorodichloromethane 6 B1 902 724 -178 1.245
CF2Cl2 difluorodichloromethane 7 B1 437 357 -80 1.224
CF2Cl2 difluorodichloromethane 9 B2 446 360 -86 1.239
CF3Cl Methane, chlorotrifluoro- 3 A1 476 369 -107 1.290
CF3Cl Methane, chlorotrifluoro- 6 E 350 287 -63 1.220
C3F8 perfluoropropane 13 A2 276 199 -77 1.388
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 521 -111 1.213
CF2CCl2 difluorodichloroethylene 7 B1 1327 605 -722 2.192
CF2CCl2 difluorodichloroethylene 8 B1 989 296 -693 3.336
CF2CCl2 difluorodichloroethylene 11 B2 564 434 -130 1.299
CF2CCl2 difluorodichloroethylene 12 B2 323 170 -153 1.902
C3H6O 2-Propen-1-ol 22 A 377 298 -79 1.265
C3H6O 2-Propen-1-ol 24 A 188 103 -85 1.822
C2H2O2 Ethanedial 7 Au 127 194 67 0.656
CH3OCHO methyl formate 18 A" 130 37 -93 3.509
CH3CH2CHO Propanal 24 A" 135 106 -29 1.271
C4H8O2 1,4-Dioxane 19 Au 288 223 -65 1.290
C5H8 Cyclopentene 18 A' 254 126 -128 2.015
CH2N4 1H-Tetrazole 10 A' 969 795 -174 1.218
CH2N4 1H-Tetrazole 11 A' 925 725 -200 1.276
C2H4O3 trioxolane124 21 B 193 151 -42 1.275
C4H4N2 Pyridazine 13 A2 421 338 -83 1.246
C2H2N4 sym-tetrazine 5 Au 335 250 -85 1.338
C2H2N4 sym-tetrazine 13 B2u 883 693 -190 1.275
C2H2N4 sym-tetrazine 18 B3u 254 43 -211 5.907
N2H4 Hydrazine 6 A 780 593 -187 1.316
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 531 180 0.661
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 340 -869 3.554
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 360 -173 1.481
COFCl Carbonic chloride fluoride 4 A' 501 408 -93 1.228
C6F6 hexafluorobenzene 8 B2g 243 184 -59 1.319
C6F6 hexafluorobenzene 20 E2u 175 133 -42 1.317
C4H6O2 2,3-Butanedione 16 Au 48 -45 -93 -1.061
C4H6O2 2,3-Butanedione 21 Bg 240 -28 -268 -8.689
C2N2 Cyanogen 4 Πg 503 781 278 0.644
Cl2CS Thiophosgene 5 B2 816 654 -162 1.248
C5H12 Propane, 2,2-dimethyl- 12 T1 203 331 128 0.613
C2H3NO3 Oxamic acid 3 A' 2600 3311 711 0.785
C2H3NO3 Oxamic acid 15 A' 328 250 -78 1.311
C2H3NO3 Oxamic acid 17 A" 815 667 -148 1.222
C2H3NO3 Oxamic acid 21 A" 162 117 -45 1.382
C3H6O Oxetane 7 A1 1018 833 -185 1.222
C3H6O Oxetane 23 B2 1228 947 -281 1.297
C3O2 Carbon suboxide 7 Πu 61 152 91 0.402
HCNO fulminic acid 5 Π 224 509 285 0.441
Zn(CH3)2 dimethyl zinc 11 E' 134 -121 -255 -1.105
C5H8 1,4-Pentadiene 16 A 137 302 165 0.454
C5H8 1,4-Pentadiene 17 A 102 79 -23 1.291
CH2FCl fluorochloromethane 5 A' 760 604 -156 1.259
CH2FCl fluorochloromethane 6 A' 385 311 -74 1.239
CHFClBr fluorochlorobromomethane 5 A 788 636 -152 1.238
CHFClBr fluorochlorobromomethane 7 A 427 351 -75 1.214
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 174 -53 1.306
CH3ONO Methyl nitrite 15 A" 186 127 -59 1.461
CH3SSCH3 Disulfide, dimethyl 10 A 509 413 -96 1.234
CH3SSCH3 Disulfide, dimethyl 11 A 240 186 -54 1.288
CH3SSCH3 Disulfide, dimethyl 13 A 117 72 -45 1.620
CH3SSCH3 Disulfide, dimethyl 23 B 274 218 -56 1.255
CH3NO nitrosomethane 7 A' 842 689 -153 1.222
C4N2 2-Butynedinitrile 6 Πg 504 937 433 0.538
C4N2 2-Butynedinitrile 8 Πu 472 709 237 0.665
CaO Calcium monoxide 1 Σ 732 545 -187 1.343
GeO2 Germanium dioxide 3 Πu 196 -67 -263 -2.911
LiOH lithium hydroxide 3 Π 257 393 136 0.653
NaOH sodium hydroxide 3 Π 300 67 -233 4.467
SiF2+ Silicon difluoride cation 2 A1 350 261 -89 1.340
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 221 77 0.651
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.341
CCl2 dichloromethylene 2 A1 335 265 -70 1.264
CCl2 dichloromethylene 3 B2 758 576 -182 1.317
FCO+ Carbonyl fluoride cation 3 Π 650 494 -156 1.315
C2H Ethynyl radical 3 Π 372 280 -92 1.328
CH3OO methylperoxy radical 12 A" 170 135 -35 1.255
CH3 Methyl radical 2 A2" 606 482 -124 1.258
SF6 Sulfur Hexafluoride 1 A1g 774 606 -168 1.277
SF6 Sulfur Hexafluoride 4 T1u 616 403 -213 1.528
SF6 Sulfur Hexafluoride 5 T2g 525 338 -187 1.552
SF6 Sulfur Hexafluoride 6 T2u 347 213 -134 1.630
COHCl Formyl chloride 5 A' 457 371 -86 1.231
CH2OH Hydroxymethyl radical 9 A 234 425 191 0.551
ClCO carbonyl monochloride 2 A' 570 462 -109 1.235
ClCO carbonyl monochloride 3 A' 335 228 -106 1.467
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 875 -261 1.298
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 155 -109 1.706
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 102 -256 3.503
C6H8 (Z)-hexa-1,3,5-triene 35 B2 479 686 207 0.698
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 348 105 0.699
SO2F2 Sulfuryl fluoride 1 A1 1269 1011 -258 1.255
SO2F2 Sulfuryl fluoride 2 A1 848 671 -177 1.264
SO2F2 Sulfuryl fluoride 3 A1 544 379 -165 1.435
SO2F2 Sulfuryl fluoride 4 A1 385 238 -147 1.619
SO2F2 Sulfuryl fluoride 5 A2 388 257 -131 1.512
SO2F2 Sulfuryl fluoride 7 B1 539 347 -192 1.555
SO2F2 Sulfuryl fluoride 8 B2 1502 1177 -325 1.276
SO2F2 Sulfuryl fluoride 9 B2 553 366 -187 1.509
CCl3 Trichloromethyl radical 3 E 898 717 -181 1.252
OH- hydroxide anion 1 Σ 3738 2637 -1101 1.418
OH Hydroxyl radical 1 Σ 3738 3122 -615 1.197
CHCl2 dichloromethyl radical 6 A" 902 727 -175 1.240
NF2 Difluoroamino radical 2 A1 573 438 -135 1.309
CCl carbon monochloride 1 Σ 877 663 -214 1.323
CCl+ carbon monochloride cation 1 Σ 1175 886 -289 1.327
SO2 Sulfur dioxide 1 A1 1151 893 -259 1.290
SO2 Sulfur dioxide 2 A1 518 402 -116 1.289
SO2 Sulfur dioxide 3 B2 1362 1031 -331 1.321
SO3 Sulfur trioxide 1 A1' 1065 806 -259 1.322
SO3 Sulfur trioxide 2 A2" 498 302 -196 1.649
SO3 Sulfur trioxide 3 E' 1391 1070 -321 1.300
SO3 Sulfur trioxide 4 E' 530 386 -144 1.371
SeS- selenium monosulfide anion 1 Σ 469 381 -87 1.229
I2+ Iodine diatomic cation 1 Σg 240 186 -54 1.289
C2Cl2 dichloroacetylene 4 Πg 333 551 218 0.604
HClO4 perchloric acid 2 A' 1307 998 -309 1.310
HClO4 perchloric acid 3 A' 1180 846 -334 1.395
HClO4 perchloric acid 4 A' 1038 702 -336 1.479
HClO4 perchloric acid 5 A' 711 482 -229 1.474
HClO4 perchloric acid 6 A' 569 333 -236 1.709
HClO4 perchloric acid 7 A' 548 306 -242 1.792
HClO4 perchloric acid 8 A' 405 196 -209 2.066
HClO4 perchloric acid 9 A" 1242 854 -388 1.455
HClO4 perchloric acid 10 A" 576 337 -239 1.708
HClO4 perchloric acid 11 A" 408 225 -183 1.811
HClO4 perchloric acid 12 A" 191 -201 -392 -0.949
SiO2 silicon dioxide 3 Πu 273 122 -150 2.231
PF5 Phosphorus pentafluoride 4 A2" 575 439 -136 1.311
PF5 Phosphorus pentafluoride 6 E' 533 407 -126 1.309
PF5 Phosphorus pentafluoride 8 E" 520 377 -143 1.378
HF Hydrogen fluoride 1 Σ 4138 3488 -650 1.186
NH3 Ammonia 2 A1 950 753 -197 1.262
H2SO4 Sulfuric acid 4 A 831 628 -203 1.323
H2SO4 Sulfuric acid 5 A 548 395 -153 1.388
H2SO4 Sulfuric acid 7 A 379 235 -143 1.608
H2SO4 Sulfuric acid 8 A 224 152 -72 1.470
H2SO4 Sulfuric acid 10 B 1452 1197 -256 1.214
H2SO4 Sulfuric acid 12 B 882 703 -179 1.254
H2SO4 Sulfuric acid 13 B 558 363 -195 1.539
H2SO4 Sulfuric acid 14 B 506 359 -147 1.411
H2SO4 Sulfuric acid 15 B 288 182 -105 1.578
HNO3 Nitric acid 7 A' 579 459 -120 1.261
SOCl2 thionyl chloride 1 A' 1251 1013 -238 1.235
SOCl2 thionyl chloride 2 A' 492 362 -130 1.360
SOCl2 thionyl chloride 3 A' 344 227 -117 1.517
SOCl2 thionyl chloride 4 A' 194 102 -92 1.898
SOCl2 thionyl chloride 5 A" 455 363 -92 1.253
SOCl2 thionyl chloride 6 A" 284 200 -84 1.422
PCl3 Phosphorus trichloride 1 A1 504 410 -94 1.230
PCl3 Phosphorus trichloride 2 A1 252 176 -76 1.429
PCl3 Phosphorus trichloride 4 E 198 132 -66 1.495
H2O2 Hydrogen peroxide 4 A 371 6 -365 61.320
CuCl Copper monochloride 1 Σ 418 342 -76 1.222
O2+ diatomic oxygen cation 1 Σg 1906 1350 -556 1.411
Cl2 Chlorine diatomic 1 Σg 560 457 -103 1.226
MgF2 Magnesium fluoride 3 Πu 165 100 -65 1.646
F2O Difluorine monoxide 2 A1 461 365 -96 1.262
F2SO Thionyl Fluoride 1 A' 1335 1068 -267 1.250
F2SO Thionyl Fluoride 3 A' 530 371 -159 1.429
F2SO Thionyl Fluoride 4 A' 378 226 -152 1.673
F2SO Thionyl Fluoride 6 A" 393 289 -104 1.359
FOOF Perfluoroperoxide 1 A 1210 936 -274 1.293
NF3 Nitrogen trifluoride 2 A1 647 497 -150 1.302
NF3 Nitrogen trifluoride 4 E 492 362 -130 1.358
PF3 Phosphorus trifluoride 2 A1 487 381 -106 1.279
PF3 Phosphorus trifluoride 4 E 344 274 -70 1.257
SF4 Sulfur tetrafluoride 1 A1 892 719 -172 1.239
SF4 Sulfur tetrafluoride 3 A1 532 360 -172 1.476
SF4 Sulfur tetrafluoride 4 A1 228 125 -103 1.823
SF4 Sulfur tetrafluoride 5 A2 412 312 -100 1.320
SF4 Sulfur tetrafluoride 7 B1 353 235 -118 1.500
SF4 Sulfur tetrafluoride 9 B2 475 360 -115 1.320
SeF6 Selenium hexafluoride 4 T1u 437 328 -109 1.332
SeF6 Selenium hexafluoride 5 T2g 405 297 -108 1.365
SeF6 Selenium hexafluoride 6 T2u 264 176 -88 1.497
AlF3 Aluminum trifluoride 2 A2" 297 231 -66 1.283
AsF5 Arsenic pentafluoride 6 E' 372 306 -66 1.216
AsF5 Arsenic pentafluoride 8 E" 386 312 -74 1.239
BeF2 Beryllium fluoride 3 Πu 343 257 -85 1.332
BrF3 Bromine trifluoride 1 A1 675 521 -154 1.296
BrF3 Bromine trifluoride 3 A1 242 148 -94 1.632
BrF3 Bromine trifluoride 6 B2 350 241 -109 1.452
HSO3F Fluorosulfonic acid 2 A 1486 1208 -278 1.230
HSO3F Fluorosulfonic acid 5 A 896 727 -169 1.233
HSO3F Fluorosulfonic acid 6 A 823 639 -184 1.288
HSO3F Fluorosulfonic acid 7 A 562 382 -180 1.472
HSO3F Fluorosulfonic acid 8 A 551 355 -196 1.554
HSO3F Fluorosulfonic acid 9 A 518 345 -173 1.503
HSO3F Fluorosulfonic acid 10 A 409 293 -116 1.395
HSO3F Fluorosulfonic acid 11 A 390 243 -147 1.608
HSO3F Fluorosulfonic acid 12 A 266 177 -89 1.503
KF Potassium Fluoride 1 Σ 428 324 -104 1.320
FNO Nitrosyl fluoride 1 A' 1844 1456 -388 1.267
FNO3 Fluorine nitrate 7 A' 303 227 -76 1.336
FNO3 Fluorine nitrate 8 A" 709 579 -130 1.225
BrF5 bromine pentafluoride 1 A1 683 530 -153 1.288
BrF5 bromine pentafluoride 2 A1 587 482 -105 1.218
BrF5 bromine pentafluoride 3 A1 369 215 -154 1.718
BrF5 bromine pentafluoride 4 B1 312 224 -88 1.391
BrF5 bromine pentafluoride 6 B2 281 123 -158 2.290
BrF5 bromine pentafluoride 8 E 415 260 -155 1.599
BrF5 bromine pentafluoride 9 E 237 164 -73 1.445
ClF3 Chlorine trifluoride 1 A1 752 531 -221 1.416
ClF3 Chlorine trifluoride 3 A1 328 89 -239 3.682
ClF3 Chlorine trifluoride 4 B1 328 260 -68 1.261
ClF3 Chlorine trifluoride 6 B2 442 218 -224 2.031
Cl2O Dichlorine monoxide 2 A1 296 242 -54 1.221
SO2Cl2 Sulfuryl chloride 1 A1 1205 918 -287 1.313
SO2Cl2 Sulfuryl chloride 2 A1 577 414 -163 1.395
SO2Cl2 Sulfuryl chloride 3 A1 408 253 -155 1.611
SO2Cl2 Sulfuryl chloride 4 A1 218 106 -112 2.053
SO2Cl2 Sulfuryl chloride 5 A2 282 152 -130 1.860
SO2Cl2 Sulfuryl chloride 6 B1 586 387 -199 1.515
SO2Cl2 Sulfuryl chloride 7 B1 388 226 -162 1.720
SO2Cl2 Sulfuryl chloride 8 B2 1434 1093 -341 1.312
SO2Cl2 Sulfuryl chloride 9 B2 362 204 -158 1.774
BrOCl BrOCl 1 A' 676 557 -119 1.214
S2Cl2 Disulfur dichloride 1 A 546 433 -113 1.262
S2Cl2 Disulfur dichloride 2 A 466 364 -102 1.280
S2Cl2 Disulfur dichloride 3 A 202 149 -53 1.353
S2Cl2 Disulfur dichloride 4 A 95 69 -26 1.370
S2Cl2 Disulfur dichloride 5 B 461 368 -93 1.253
S2Cl2 Disulfur dichloride 6 B 244 164 -80 1.488
SiHCl3 Trichlorosilane 2 A1 499 412 -87 1.211
SiHCl3 Trichlorosilane 3 A1 254 203 -51 1.253
NCl3 nitrogen trichloride 2 A1 349 279 -70 1.249
NCl3 nitrogen trichloride 4 E 257 200 -57 1.288
Cl3PO Phosphoryl chloride 2 A1 481 347 -134 1.387
Cl3PO Phosphoryl chloride 3 A1 266 180 -86 1.475
Cl3PO Phosphoryl chloride 4 E 590 429 -161 1.375
Cl3PO Phosphoryl chloride 5 E 333 243 -90 1.368
Cl3PO Phosphoryl chloride 6 E 187 129 -58 1.447
SiCl4 Silane, tetrachloro- 1 A1 424 346 -78 1.227
SiCl4 Silane, tetrachloro- 4 T2 221 181 -40 1.222
PCl5 Phosphorus pentachloride 1 A1' 395 290 -105 1.360
PCl5 Phosphorus pentachloride 2 A1' 370 241 -129 1.537
PCl5 Phosphorus pentachloride 4 A2" 299 214 -85 1.397
PCl5 Phosphorus pentachloride 5 E' 592 442 -150 1.339
PCl5 Phosphorus pentachloride 6 E' 273 190 -83 1.439
PCl5 Phosphorus pentachloride 7 E' 100 54 -46 1.849
PCl5 Phosphorus pentachloride 8 E" 261 184 -77 1.415
O3 Ozone 2 A1 705 539 -166 1.309
HBr hydrogen bromide 1 Σ 2649 2184 -465 1.213
OClO Chlorine dioxide 1 A1 946 661 -285 1.431
OClO Chlorine dioxide 2 A1 448 301 -147 1.488
OClO Chlorine dioxide 3 B2 1110 713 -397 1.558
GeCl2 Germanium dichloride 2 A1 160 125 -35 1.277
NO Nitric oxide 1 Σ 1904 1535 -369 1.240
NO2 Nitrogen dioxide 1 A1 1318 1066 -252 1.236
NO2 Nitrogen dioxide 3 B2 1618 1283 -335 1.261
N2O4 Dinitrogen tetroxide 5 B1u 1261 1039 -222 1.213
N2O4 Dinitrogen tetroxide 9 B2u 265 150 -115 1.770
N2O3 Dinitrogen trioxide 1 A' 1832 1489 -343 1.230
N2O3 Dinitrogen trioxide 9 A" 63 148 85 0.426
SCl2 Sulfur dichloride 1 A1 525 421 -104 1.247
SCl2 Sulfur dichloride 2 A1 208 139 -69 1.499
SCl2 Sulfur dichloride 3 B2 535 413 -122 1.294
SF5 Sulfur pentafluoride 3 A1 554 292 -261 1.894
SF5 Sulfur pentafluoride 8 E 525 314 -211 1.671
SF5 Sulfur pentafluoride 9 E 387 205 -182 1.887
Li2O dilithium oxide 3 Πu 112 52 -59 2.129
C3 carbon trimer 3 Πu 63 41 -22 1.531
CaOH Calcium monohydroxide 2 Σ 353 567 214 0.622
CaOH Calcium monohydroxide 3 Π 609 304 -305 2.001
P4 Phosphorus tetramer 3 T2 467 377 -90 1.238
PS phosphorus sulfide 1 Σ 739 583 -156 1.268
PS+ phosphorus monosulfide cation 1 Σ 845 672 -173 1.257
S3- Sulfur trimer anion 3 B2 594 431 -163 1.379
S3 Sulfur trimer 1 A1 581 441 -140 1.319
S3 Sulfur trimer 2 A1 281 187 -94 1.506
S3 Sulfur trimer 3 B2 680 470 -210 1.448
BrNO Nitrosyl bromide 1 A' 1832 1451 -381 1.263
ClNO2 Nitryl chloride 6 B2 408 326 -83 1.254
P2H4 H2PPH2 7 A 169 117 -52 1.447
H2S2 Disulfane 3 A 515 416 -99 1.237
H2S2 Disulfane 4 A 417 336 -81 1.242
F3PO Phosphoryl fluoride 3 A1 472 378 -94 1.249
F3PO Phosphoryl fluoride 5 E 482 357 -125 1.350
F3PO Phosphoryl fluoride 6 E 336 259 -77 1.296
CuH Copper monohydride 1 Σ 1941 1296 -645 1.498
ND3 Ammonia-d3 2 A1 748 573 -175 1.304
SiCl2 Dichlorosilylene 1 A1 522 425 -97 1.228
SiCl2 Dichlorosilylene 2 A1 201 148 -53 1.356
NH2- amino anion 1 A1 3122 2547 -575 1.226
NH2- amino anion 3 B2 3190 2591 -600 1.232
KrF2 Krypton difluoride 3 Πu 235 176 -59 1.337
NH Imidogen 1 Σ 3283 2798 -485 1.173
SiH- silicon monohydride anion 1 Σ 2175 1653 -522 1.315
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1139 -384 1.338
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 343 -80 1.234
SF5Cl sulfur chloropentafluoride 2 A1 707 578 -129 1.222
SF5Cl sulfur chloropentafluoride 3 A1 602 415 -187 1.451
SF5Cl sulfur chloropentafluoride 4 A1 402 264 -138 1.525
SF5Cl sulfur chloropentafluoride 5 B1 625 319 -306 1.962
SF5Cl sulfur chloropentafluoride 7 B2 505 194 -311 2.609
SF5Cl sulfur chloropentafluoride 9 E 579 372 -207 1.558
SF5Cl sulfur chloropentafluoride 10 E 441 266 -175 1.659
SF5Cl sulfur chloropentafluoride 11 E 397 142 -255 2.787
SF2 sulfur difluoride 2 A1 355 275 -80 1.291
CaF Calcium monofluoride 1 Σ 581 452 -129 1.285
SO Sulfur monoxide 1 Σ 1151 950 -201 1.212
SO+ sulfur monoxide cation 1 Σ 1360 1086 -274 1.252
HOClO Chlorous acid 3 A 978 767 -212 1.276
HOClO Chlorous acid 4 A 592 483 -109 1.225
H3O+ hydronium cation 2 A1 954 424 -530 2.251
DF Hydrofluoric acid-d 1 Σ 2998 2528 -471 1.186
C2H4O4 Formic acid dimer 2 Ag 2949 1739 -1210 1.696
C2H4O4 Formic acid dimer 6 Ag 1214 858 -356 1.415
C2H4O4 Formic acid dimer 13 Au 1050 95 -955 11.011
C2H4O4 Formic acid dimer 18 Bu 2939 1937 -1002 1.517
C2H4O4 Formic acid dimer 24 Bu 268 504 236 0.531
HS2 Thiosulfeno radical 3 A' 596 452 -144 1.319
ClONO2 Chlorine nitrate 7 A' 273 199 -74 1.372
SCl sulfur monochloride 1 Σ 577 458 -119 1.259
CaCl calcium monochloride 1 Σ 368 298 -70 1.234
BBr Boron monobromide 1 Σ 684 556 -128 1.230
BCl boron monochloride 1 Σ 840 669 -171 1.256
SSO Disulfur monoxide 1 A' 1166 929 -238 1.256
SSO Disulfur monoxide 2 A' 679 453 -226 1.499
SSO Disulfur monoxide 3 A' 380 265 -115 1.431
OBrO OBrO 1 A1 799 659 -141 1.213
S2 Sulfur diatomic 1 Σg 726 536 -189 1.353
H2POH Phosphinous acid 9 A" 375 179 -197 2.100
Mg2 Magnesium diatomic 1 Σg 51 89 38 0.572
ClOF3 Chlorine trifluoride oxide 1 A' 1222 838 -384 1.458
ClOF3 Chlorine trifluoride oxide 2 A' 694 498 -196 1.394
ClOF3 Chlorine trifluoride oxide 4 A' 482 257 -225 1.872
ClOF3 Chlorine trifluoride oxide 5 A' 319 160 -159 1.992
ClOF3 Chlorine trifluoride oxide 6 A' 224 100 -124 2.247
ClOF3 Chlorine trifluoride oxide 8 A" 499 286 -213 1.748
ClOF3 Chlorine trifluoride oxide 9 A" 412 191 -221 2.161
BrONO2 Bromine nitrate 8 A" 728 589 -139 1.235
ZnCH3 Zinc monomethyl 3 A1 445 660 215 0.674
ZnCH3 Zinc monomethyl 6 E 315 651 336 0.484
ClONO chlorine nitrite 1 A' 1715 1349 -366 1.272
ClONO chlorine nitrite 5 A' 270 151 -119 1.792
CH3BO Borane, methyloxo- 7 E 897 1464 567 0.613
BrONO Bromine nitrite 1 A' 1723 1398 -325 1.233
HSO3 HOSO2 3 A 1296 859 -437 1.508
HSO3 HOSO2 4 A 1097 802 -296 1.369
HSO3 HOSO2 5 A 759 566 -194 1.342
HSO3 HOSO2 6 A 538 374 -164 1.438
ZnCH2 Zinc methylene 4 B1 525 752 228 0.697
ONONO Nitrosyl nitrite 6 B1 140 109 -31 1.282
ONONO Nitrosyl nitrite 7 B2 1697 1388 -309 1.223
ONONO Nitrosyl nitrite 9 B2 380 560 180 0.679