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 B1B95/6-31G
Calculated values were scaled by 0.9537.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.656
C4H10O Ethoxy ethane 12 A1 240 178 -62 1.348
C4H10O Ethoxy ethane 20 A2 137 96 -41 1.429
C4H10O Ethoxy ethane 28 B1 126 96 -30 1.310
CH3CONH2 Acetamide 20 A 259 403 144 0.642
CH3OH Methyl alcohol 12 torsion A" 200 330 130 0.607
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 771 -235 1.304
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 280 -102 1.365
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 228 -80 1.349
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 216 -117 1.540
C2H6O2S Dimethyl sulfone 6 A1 1013 792 -221 1.279
C2H6O2S Dimethyl sulfone 8 A1 496 337 -159 1.473
C2H6O2S Dimethyl sulfone 9 A1 294 207 -87 1.421
C2H6O2S Dimethyl sulfone 13 A2 326 195 -131 1.676
C2H6O2S Dimethyl sulfone 19 B1 396 259 -137 1.526
C2H6O2S Dimethyl sulfone 20 B1 262 157 -105 1.665
C2H6O2S Dimethyl sulfone 27 B2 465 298 -167 1.561
C2H4+ Ethylene cation 4 torsion Au 84 -505 -589 -0.167
CH3NH2 methyl amine 9 A' 780 524 -256 1.490
CH3CH2NH2 Ethylamine 13 A' 773 560 -213 1.381
CHONH2 formamide 12 torsion A" 289 529 240 0.546
HNCO Isocyanic acid 4 A' 777 540 -237 1.439
HNCO Isocyanic acid 5 A' 577 458 -119 1.261
CH3SCH3+ dimethyl sulfide cation 15 B1 172 79 -93 2.181
CH3COCl Acetyl Chloride 15 torsion A" 166 130 -36 1.281
N(CH3)3 Trimethylamine 7 A1 367 289 -77 1.267
C2F6 hexafluoroethane 4 torsion A1u 68 51 -17 1.324
C3F8 perfluoropropane 9 A1 151 96 -55 1.565
C3F8 perfluoropropane 13 A2 276 197 -79 1.401
C3F8 perfluoropropane 19 B1 219 164 -55 1.336
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 54 -21 1.390
CH3COOCH3 methyl acetate 27 torsion A" 110 54 -56 2.035
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.515
CH3CH2CH2CH3 Butane 8 Ag 1151 825 -326 1.395
CH3CH2CH2CH3 Butane 36 Bu 271 3009 2738 0.090
C3H6O 2-Propen-1-ol 24 A 188 102 -86 1.849
CH2ClCHO chloroacetaldehyde 15 torsion A 27 53 26 0.512
CH2ClCHO chloroacetaldehyde 15 A" 59 152 93 0.387
CH3OCHO methyl formate 18 torsion A" 130 23 -107 5.599
C3F6 hexafluoropropene 13 A' 289 228 -61 1.270
C3F6 hexafluoropropene 21 A" 60 6 -54 10.033
CH3CH2CHO Propanal 24 torsion A" 135 103 -32 1.307
C4H9N Pyrrolidine 36 A" 65 45 -20 1.438
C5H8 Cyclopentene 18 torsion A' 254 130 -124 1.952
KCN Potassium cyanide 3 A' 139 93 -46 1.495
C2H2N2O Furazan 15 B2 888 675 -213 1.315
N2H4 Hydrazine 12 B 966 495 -471 1.953
C4H6O2 2,3-Butanedione 16 torsion Au 48 36 -12 1.316
C4H6O2 2,3-Butanedione 21 torsion Bg 240 55 -185 4.380
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 991 -400 1.403
C5H12 Propane, 2,2-dimethyl- 12 T1 203 291 88 0.698
C2H3NO3 Oxamic acid 3 A' 2600 3456 856 0.752
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.291
C2H3NO3 Oxamic acid 21 A" 162 82 -80 1.972
C3H6O Oxetane 18 B1 90 59 -31 1.518
C3H6O Oxetane 23 B2 1228 968 -260 1.268
C3O2 Carbon suboxide 7 Πu 61 137 76 0.445
HCNO fulminic acid 5 torsion Π 224 385 161 0.583
CH3OC2H5 Ethane, methoxy- 29 A" 248 192 -56 1.292
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 713 -2365 4.315
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
P(CH3)3 trimethylphosphine 22 E 259 183 -76 1.419
CH3ONO Methyl nitrite 15 torsion A" 186 140 -46 1.328
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 61 -56 1.930
CH3SSCH3 Disulfide, dimethyl 23 B 274 214 -60 1.282
C6H6 Benzvalene 10 A1 996 762 -234 1.307
C2F2 difluoroacetylene 4 Πg 270 197 -73 1.371
H2CS- thioformaldehyde anion 4 B1 450 193 -257 2.332
CaO Calcium monoxide 1 Σ 723 520 -202 1.389
GeO2 Germanium dioxide 3 Πu 196 129 -66 1.510
LiOH lithium hydroxide 3 Π 257 418 161 0.614
SiF2 Silicon difluoride 2 A1 278 216 -62 1.286
SiF2+ Silicon difluoride cation 2 A1 350 234 -116 1.498
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 350 -106 1.304
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 134 -37 1.278
CCl2 dichloromethylene 3 B2 758 599 -159 1.265
CFCl2 dichlorofluoromethyl radical 2 A' 747 537 -210 1.392
FCO+ Carbonyl fluoride cation 3 Π 650 489 -161 1.329
C2H Ethynyl radical 3 torsion Π 372 537 166 0.691
SF6 Sulfur Hexafluoride 1 A1g 774 595 -178 1.300
SF6 Sulfur Hexafluoride 4 T1u 616 380 -236 1.621
SF6 Sulfur Hexafluoride 5 T2g 525 316 -209 1.660
SF6 Sulfur Hexafluoride 6 T2u 347 211 -136 1.647
CH2OH Hydroxymethyl radical 9 torsion A 234 385 151 0.608
ClCO carbonyl monochloride 3 A' 335 231 -104 1.450
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 872 -264 1.303
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 145 -119 1.825
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 99 -259 3.599
HCCN cyanomethylene 5 Π 129 92 -37 1.405
SO2F2 Sulfuryl fluoride 1 A1 1269 899 -370 1.412
SO2F2 Sulfuryl fluoride 2 A1 848 660 -188 1.285
SO2F2 Sulfuryl fluoride 3 A1 544 345 -199 1.575
SO2F2 Sulfuryl fluoride 4 A1 385 224 -161 1.721
SO2F2 Sulfuryl fluoride 5 A2 388 223 -165 1.741
SO2F2 Sulfuryl fluoride 7 B1 539 317 -222 1.701
SO2F2 Sulfuryl fluoride 8 B2 1502 1015 -487 1.480
SO2F2 Sulfuryl fluoride 9 B2 553 336 -217 1.645
HNCS Isothiocyanic acid 4 A' 615 420 -195 1.464
HNCS Isothiocyanic acid 5 A' 469 149 -320 3.139
HNCS Isothiocyanic acid 6 A" 539 420 -119 1.283
CH3SO2NH2 methanesulfonamide 10 A' 778 614 -164 1.266
CH3SO2NH2 methanesulfonamide 11 A' 689 514 -175 1.340
CH3SO2NH2 methanesulfonamide 12 A' 533 348 -185 1.533
CH3SO2NH2 methanesulfonamide 13 A' 493 315 -178 1.566
CH3SO2NH2 methanesulfonamide 14 A' 318 216 -102 1.472
CH3SO2NH2 methanesulfonamide 21 A" 429 285 -144 1.504
CHCl2 dichloromethyl radical 4 A' 190 279 89 0.681
CH2Cl chloromethyl radical 4 B1 402 183 -219 2.194
SO2 Sulfur dioxide 1 A1 1151 895 -256 1.286
SO2 Sulfur dioxide 2 A1 518 382 -136 1.356
SO2 Sulfur dioxide 3 B2 1362 1000 -362 1.362
SO3 Sulfur trioxide 1 A1' 1065 765 -300 1.392
SO3 Sulfur trioxide 2 A2" 498 283 -215 1.759
SO3 Sulfur trioxide 3 E' 1391 977 -414 1.424
SO3 Sulfur trioxide 4 E' 530 339 -191 1.564
HClO4 perchloric acid 3 A' 1180 744 -436 1.585
HClO4 perchloric acid 4 A' 1038 637 -401 1.630
HClO4 perchloric acid 5 A' 711 489 -222 1.455
HClO4 perchloric acid 6 A' 569 296 -273 1.923
HClO4 perchloric acid 7 A' 548 284 -264 1.932
HClO4 perchloric acid 8 A' 405 196 -209 2.064
HClO4 perchloric acid 9 A" 1242 743 -499 1.673
HClO4 perchloric acid 10 A" 576 299 -277 1.925
HClO4 perchloric acid 11 A" 408 208 -200 1.960
HClO4 perchloric acid 12 A" 191 -93 -284 -2.046
ClFO3 Perchloryl fluoride 1 A1 1061 662 -399 1.603
ClFO3 Perchloryl fluoride 2 A1 715 518 -197 1.379
ClFO3 Perchloryl fluoride 3 A1 549 285 -264 1.927
ClFO3 Perchloryl fluoride 4 E 1315 765 -550 1.720
ClFO3 Perchloryl fluoride 5 E 589 300 -289 1.965
ClFO3 Perchloryl fluoride 6 E 405 192 -213 2.107
SiO2 silicon dioxide 3 Πu 273 174 -99 1.570
BF3+ boron trifluoride cation 5 B2 1791 511 -1280 3.506
PF5 Phosphorus pentafluoride 4 A2" 575 418 -157 1.377
PF5 Phosphorus pentafluoride 6 E' 533 385 -148 1.385
PF5 Phosphorus pentafluoride 8 E" 520 357 -163 1.457
NH3 Ammonia 2 torsion A1 950 371 -579 2.558
H2SO4 Sulfuric acid 3 A 1136 853 -283 1.332
H2SO4 Sulfuric acid 4 A 831 612 -220 1.359
H2SO4 Sulfuric acid 5 A 548 349 -199 1.571
H2SO4 Sulfuric acid 6 A 422 274 -147 1.537
H2SO4 Sulfuric acid 7 A 379 213 -166 1.778
H2SO4 Sulfuric acid 8 A 224 134 -90 1.672
H2SO4 Sulfuric acid 10 B 1452 1150 -303 1.263
H2SO4 Sulfuric acid 12 B 882 674 -207 1.308
H2SO4 Sulfuric acid 13 B 558 329 -229 1.694
H2SO4 Sulfuric acid 14 B 506 308 -198 1.643
H2SO4 Sulfuric acid 15 torsion B 288 175 -113 1.644
H2SO4 Sulfuric acid 15 torsion B 288 175 -113 1.644
SOCl2 thionyl chloride 1 A' 1251 958 -293 1.306
SOCl2 thionyl chloride 2 A' 492 373 -119 1.317
SOCl2 thionyl chloride 3 A' 344 245 -99 1.404
SOCl2 thionyl chloride 4 A' 194 122 -72 1.592
SOCl2 thionyl chloride 6 A" 284 207 -77 1.374
PCl3 Phosphorus trichloride 2 A1 252 195 -57 1.291
PCl3 Phosphorus trichloride 4 E 198 141 -57 1.408
H2O2 Hydrogen peroxide 4 torsion A 371 51 -320 7.270
MgF2 Magnesium fluoride 3 Πu 165 119 -46 1.382
F2SO Thionyl Fluoride 1 A' 1335 1007 -328 1.326
F2SO Thionyl Fluoride 3 A' 530 361 -169 1.467
F2SO Thionyl Fluoride 4 A' 378 227 -150 1.661
F2SO Thionyl Fluoride 6 A" 393 264 -129 1.487
FOOF Perfluoroperoxide 1 A 1210 896 -314 1.351
PF3 Phosphorus trifluoride 2 A1 487 350 -137 1.390
PF3 Phosphorus trifluoride 4 E 344 246 -98 1.401
SF4 Sulfur tetrafluoride 3 A1 532 374 -158 1.421
SF4 Sulfur tetrafluoride 4 A1 228 84 -144 2.711
SF4 Sulfur tetrafluoride 7 B1 353 280 -73 1.263
SF4 Sulfur tetrafluoride 9 B2 475 373 -102 1.274
SiF4 Silicon tetrafluoride 2 E 268 203 -65 1.323
SiF4 Silicon tetrafluoride 4 T2 389 309 -80 1.259
SeF6 Selenium hexafluoride 4 T1u 437 329 -108 1.329
SeF6 Selenium hexafluoride 5 T2g 405 297 -108 1.364
SeF6 Selenium hexafluoride 6 T2u 264 192 -72 1.378
BeBr2 Beryllium bromide 3 Πu 207 329 122 0.629
HSO3F Fluorosulfonic acid 2 A 1486 1126 -360 1.320
HSO3F Fluorosulfonic acid 3 A 1243 973 -270 1.278
HSO3F Fluorosulfonic acid 4 A 1150 872 -278 1.319
HSO3F Fluorosulfonic acid 5 A 896 687 -209 1.304
HSO3F Fluorosulfonic acid 6 A 823 629 -194 1.309
HSO3F Fluorosulfonic acid 7 A 562 344 -218 1.632
HSO3F Fluorosulfonic acid 8 A 551 323 -228 1.704
HSO3F Fluorosulfonic acid 9 A 518 322 -196 1.610
HSO3F Fluorosulfonic acid 10 A 409 262 -147 1.559
HSO3F Fluorosulfonic acid 11 A 390 219 -171 1.783
HSO3F Fluorosulfonic acid 12 A 266 148 -118 1.803
FNO3 Fluorine nitrate 7 A' 303 240 -63 1.262
BrF5 bromine pentafluoride 3 A1 369 276 -93 1.339
BrF5 bromine pentafluoride 4 B1 312 216 -96 1.447
BrF5 bromine pentafluoride 8 E 415 303 -112 1.370
BrF5 bromine pentafluoride 9 E 237 156 -81 1.515
ClF3 Chlorine trifluoride 3 A1 328 218 -110 1.501
ClF3 Chlorine trifluoride 4 B1 328 231 -97 1.419
ClF3 Chlorine trifluoride 6 B2 442 295 -147 1.497
SO2Cl2 Sulfuryl chloride 1 A1 1205 844 -361 1.428
SO2Cl2 Sulfuryl chloride 2 A1 577 397 -180 1.452
SO2Cl2 Sulfuryl chloride 3 A1 408 260 -148 1.567
SO2Cl2 Sulfuryl chloride 4 A1 218 125 -93 1.743
SO2Cl2 Sulfuryl chloride 5 A2 282 166 -116 1.696
SO2Cl2 Sulfuryl chloride 6 B1 586 406 -180 1.442
SO2Cl2 Sulfuryl chloride 7 B1 388 237 -151 1.640
SO2Cl2 Sulfuryl chloride 8 B2 1434 986 -448 1.454
SO2Cl2 Sulfuryl chloride 9 B2 362 221 -141 1.640
N2O Nitrous oxide 3 Π 589 445 -144 1.324
ClSSCl Disulfur dichloride 3 A 202 155 -47 1.305
ClSSCl Disulfur dichloride 4 torsion A 95 75 -20 1.262
ClSSCl Disulfur dichloride 6 B 244 180 -64 1.355
Cl3PO Phosphoryl chloride 1 A1 1322 1030 -292 1.284
Cl3PO Phosphoryl chloride 2 A1 481 368 -113 1.308
Cl3PO Phosphoryl chloride 3 A1 266 195 -71 1.362
Cl3PO Phosphoryl chloride 4 E 590 459 -131 1.285
Cl3PO Phosphoryl chloride 5 E 333 241 -92 1.380
Cl3PO Phosphoryl chloride 6 E 187 134 -53 1.395
SiCl4 Silane, tetrachloro- 2 E 150 117 -33 1.284
PCl5 Phosphorus pentachloride 1 A1' 394 309 -85 1.275
PCl5 Phosphorus pentachloride 4 A2" 299 236 -63 1.268
PCl5 Phosphorus pentachloride 5 E' 592 463 -129 1.279
PCl5 Phosphorus pentachloride 6 E' 273 203 -70 1.344
PCl5 Phosphorus pentachloride 7 E' 100 67 -33 1.501
PCl5 Phosphorus pentachloride 8 E" 282 199 -83 1.417
OClO- Chlorine dioxide anion 1 A1 790 559 -231 1.414
OClO- Chlorine dioxide anion 2 A1 418 247 -171 1.694
OClO- Chlorine dioxide anion 3 B2 823 617 -206 1.335
OClO Chlorine dioxide 1 A1 946 685 -261 1.380
OClO Chlorine dioxide 2 A1 448 286 -162 1.567
OClO Chlorine dioxide 3 B2 1110 735 -375 1.510
NO2+ Nitrogen dioxide cation 3 Πu 639 462 -177 1.383
BCl3+ Boron Trichloride cation 3 E' 1104 732 -372 1.509
S8 Octasulfur 2 A1 218 171 -47 1.274
S8 Octasulfur 11 E3 248 195 -53 1.273
N2O3 Dinitrogen trioxide 9 torsion A" 63 142 79 0.445
SCl2 Sulfur dichloride 2 A1 208 152 -56 1.373
SF5 Sulfur pentafluoride 3 A1 554 292 -261 1.894
SF5 Sulfur pentafluoride 8 E 525 303 -222 1.732
SF5 Sulfur pentafluoride 9 E 387 194 -193 1.998
C3O Tricarbon monoxide 5 Π 109 194 85 0.563
SiC2 Silicon dicarbide 3 B2 196 -205 -401 -0.960
C3 carbon trimer 3 Πu 63 197 133 0.322
MgOH magnesium hydroxide 3 torsion Π 188 354 166 0.531
S3- Sulfur trimer anion 3 B2 594 468 -126 1.269
S3 Sulfur trimer 2 A1 281 482 201 0.583
SeF4 Selenium tetrafluoride 4 A1 156 85 -71 1.836
SiHF3 trifluorosilane 6 E 306 239 -67 1.279
F3PO Phosphoryl fluoride 1 A1 1417 1122 -295 1.263
F3PO Phosphoryl fluoride 2 A1 873 694 -179 1.259
F3PO Phosphoryl fluoride 3 A1 472 343 -129 1.375
F3PO Phosphoryl fluoride 5 E 482 326 -156 1.479
F3PO Phosphoryl fluoride 6 E 336 225 -111 1.494
SiCl2 Dichlorosilylene 2 A1 201 152 -49 1.324
FSSF Difluorodisulfane 2 A 615 447 -168 1.376
FSSF Difluorodisulfane 3 A 301 197 -104 1.528
FSSF Difluorodisulfane 4 torsion A 183 137 -46 1.332
FSSF Difluorodisulfane 6 B 320 228 -92 1.402
KrF2 Krypton difluoride 3 Πu 235 178 -57 1.318
SiH2D2 silane-d2 6 B1 2183 1526 -657 1.430
SiH2D2 silane-d2 8 B2 1601 2112 511 0.758
SiH2D2 silane-d2 9 B2 862 665 -197 1.296
SF5Cl sulfur chloropentafluoride 3 A1 603 422 -180 1.427
SF5Cl sulfur chloropentafluoride 4 A1 404 290 -114 1.394
SF5Cl sulfur chloropentafluoride 5 B1 504 305 -199 1.651
SF5Cl sulfur chloropentafluoride 9 E 592 361 -232 1.642
SF5Cl sulfur chloropentafluoride 10 E 441 268 -173 1.643
SF5Cl sulfur chloropentafluoride 11 E 273 164 -109 1.660
SF2 sulfur difluoride 2 A1 355 254 -101 1.400
H3PO Phosphine oxide 3 A1 1144 901 -243 1.270
HSSSH trisulfane 5 A' 240 161 -79 1.490
PF2 Phosphorus difluoride 2 A1 366 269 -97 1.361
HOClO Chlorous acid 3 A 978 722 -256 1.354
H3O+ hydronium cation 2 A1 954 620 -335 1.541
ZnH2 Zinc hydride 3 Πu 633 491 -142 1.289
SiF3 Silicon trifluoride radical 2 A1 406 320 -86 1.270
SiF3 Silicon trifluoride radical 4 E 290 220 -70 1.318
ClOO chloroperoxy radical 2 A' 414 249 -165 1.664
ClOO chloroperoxy radical 3 A' 201 122 -79 1.651
B4H10 Tetraborane(10) 11 A1 785 575 -210 1.365
B4H10 Tetraborane(10) 12 A1 559 222 -337 2.514
B4H10 Tetraborane(10) 19 A2 662 400 -262 1.654
B4H10 Tetraborane(10) 36 B2 236 367 131 0.643
B5H9 pentaborane9 13 B1 240 611 371 0.393
B5H9 pentaborane9 16 B2 1036 777 -259 1.334
B5H9 pentaborane9 18 B2 600 458 -142 1.310
B5H9 pentaborane9 22 E 1409 1054 -355 1.337
CaS Calcium sulfide 1 Σ 459 336 -123 1.365
SSO Disulfur monoxide 1 A' 1166 904 -262 1.290
SSO Disulfur monoxide 2 A' 679 536 -143 1.268
SSO Disulfur monoxide 3 A' 380 284 -96 1.338
OBrO Bromine dioxide radical 2 A1 312 246 -66 1.270
OBrO Bromine dioxide radical 3 B2 849 659 -190 1.288
OPCl Phosphorus oxychloride 3 A' 492 241 -251 2.042
H3AlO3 Aluminum hydroxide 8 E' 655 394 -261 1.661
S2N2 Disulfur dinitride 4 B2u 790 551 -239 1.434
S2N2 Disulfur dinitride 6 B3u 474 311 -163 1.524
H2OH2O water dimer 7 A' 143 216 73 0.661
H2OH2O water dimer 8 A' 103 163 60 0.633
H2OH2O water dimer 11 A" 108 160 52 0.674
H2OH2O water dimer 12 A" 88 132 44 0.666
H2POH Phosphinous acid 9 A" 375 246 -129 1.526
ClOF3 Chlorine trifluoride oxide 1 A' 1222 796 -426 1.535
ClOF3 Chlorine trifluoride oxide 4 A' 482 303 -179 1.593
ClOF3 Chlorine trifluoride oxide 5 A' 319 201 -118 1.584
ClOF3 Chlorine trifluoride oxide 6 A' 224 125 -99 1.793
ClOF3 Chlorine trifluoride oxide 8 A" 499 305 -194 1.636
ClOF3 Chlorine trifluoride oxide 9 A" 412 262 -150 1.572
CHFCl Chlorofluoromethyl radical 6 A 540 359 -181 1.503
ClS2 Sulfur chloride 2 A' 450 355 -95 1.267
ZnCH3 Zinc monomethyl 6 E 315 619 304 0.509
H2CNCN cyanamide, methylene 3 A' 2208 2989 781 0.739
H2CNCN cyanamide, methylene 4 A' 1621 2188 567 0.741
ClSO Sulfur chloride oxide 1 A' 1163 889 -274 1.308
C2H3NO Nitrosoethylene 11 A' 490 325 -165 1.506
SNO Nitrogen oxide sulfide 3 A' 792 467 -325 1.696
ONNO NO dimer 2 A1 239 418 178 0.573
ONNO NO dimer 3 A1 135 302 167 0.446
ONNO NO dimer 4 torsion A2 117 212 95 0.551
ONNO NO dimer 6 B2 429 658 229 0.652
AlNC Aluminum isocyanide 3 Π 100 181 81 0.552
SFCl Sulfur chloride fluoride 3 A' 277 196 -81 1.415
ClONO chlorine nitrite 5 A' 270 195 -75 1.387
ZnCN Zinc monocyanide 3 Π 212 150 -62 1.417
HSO3 Hydroxysulfonyl radical 3 A 1296 793 -504 1.635
HSO3 Hydroxysulfonyl radical 4 A 1097 623 -474 1.761
HSO3 Hydroxysulfonyl radical 5 A 759 584 -176 1.301
HSO3 Hydroxysulfonyl radical 6 A 538 324 -215 1.663
NSO sulfinyl amidogen 1 A' 1202 828 -374 1.452
NSO sulfinyl amidogen 2 A' 1010 572 -438 1.765