National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

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
HCN+ hydrogen cyanide cation 3 Π 760 1448 688 0.525
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
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
COFCl Carbonic chloride fluoride 4 A' 501 408 -93 1.228
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
COBr2 Carbonic dibromide 4 B1 757 502 -255 1.509
COBr2 Carbonic dibromide 6 B2 512 320 -192 1.599
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
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1655 -1315 1.795
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1437 -1492 2.038
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1362 -363 1.267
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1166 -292 1.251
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1151 -290 1.252
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1034 -352 1.340
C5H8O Methyl cyclopropyl ketone 10 A' 1352 940 -412 1.438
C5H8O Methyl cyclopropyl ketone 11 A' 1201 868 -333 1.384
C5H8O Methyl cyclopropyl ketone 12 A' 1170 743 -427 1.575
C5H8O Methyl cyclopropyl ketone 13 A' 1096 373 -723 2.940
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3069 2041 0.335
C5H8O Methyl cyclopropyl ketone 31 A" 865 1422 557 0.608
C5H8O Methyl cyclopropyl ketone 32 A" 822 1183 361 0.695
C5H8O Methyl cyclopropyl ketone 33 A" 601 1041 440 0.578
C5H8O Methyl cyclopropyl ketone 34 A" 265 617 352 0.429
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
CH3OCH2CN Methoxyacetonitrile 15 A' 243 177 -66 1.372
CH3OCH2CN Methoxyacetonitrile 23 A" 170 245 75 0.694
CH3OCH2CN Methoxyacetonitrile 24 A" 113 92 -21 1.235
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
OH+ hydoxyl cation 1 Σ 3113 2564 -549 1.214
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
SeS Selenium monosulfide 1 Σ 556 441 -114 1.259
I2+ Iodine diatomic cation 1 Σg 240 186 -54 1.289
C2Cl2 dichloroacetylene 4 Πg 333 551 218 0.604
C2Cl2+ dichloroacetylene cation 4 Πg 318 596 278 0.533
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
BF3+ boron trifluoride cation 3 E' 1662 1136 -526 1.463
BF3+ boron trifluoride cation 4 E' 411 264 -147 1.559
HCl+ hydrogen chloride cation 1 Σ 2674 2252 -421 1.187
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
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
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 1.238
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
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
SiCl3 trichlorosilyl radical 1 A1 470 373 -97 1.260
SiCl3 trichlorosilyl radical 3 E 582 478 -104 1.218
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
H2OH2O water dimer 3 A' 3601 3052 -549 1.180
H2OH2O water dimer 6 A' 311 590 279 0.527
H2OH2O water dimer 7 A' 143 319 176 0.449
H2OH2O water dimer 8 A' 103 175 72 0.588
H2OH2O water dimer 10 A" 523 909 386 0.575
H2OH2O water dimer 11 A" 108 234 126 0.462
H2OH2O water dimer 12 A" 88 -139 -227 -0.634
H2POH Phosphinous acid 9 A" 375 179 -197 2.100
Mg2 Magnesium diatomic 1 Σg 51 89 38 0.572
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