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 QCISD/3-21G
Calculated values were scaled by 0.9692.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 373 114 0.694
CH3OH Methyl alcohol 12 A" 200 366 166 0.547
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 786 -220 1.279
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 490 -182 1.371
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 284 -98 1.347
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 238 -70 1.292
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 523 -172 1.329
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 214 -119 1.558
C2H6O2S Dimethyl sulfone 7 A1 703 536 -167 1.312
C2H6O2S Dimethyl sulfone 8 A1 496 381 -115 1.301
C2H6O2S Dimethyl sulfone 13 A2 326 196 -130 1.667
C2H6O2S Dimethyl sulfone 19 B1 396 268 -128 1.479
C2H6O2S Dimethyl sulfone 20 B1 262 157 -105 1.666
C2H6O2S Dimethyl sulfone 26 B2 771 609 -162 1.265
C2H6O2S Dimethyl sulfone 27 B2 465 298 -167 1.559
C2H4+ Ethylene cation 4 Au 84 -350 -434 -0.240
CH3SH+ Methanethiol cation 8 A' 687 504 -183 1.362
HNCO Isocyanic acid 4 A' 777 599 -178 1.297
CCl2O Phosgene 2 A1 567 426 -141 1.331
CCl2O Phosgene 5 B2 849 671 -178 1.265
CHF2Cl difluorochloromethane 6 A' 413 333 -80 1.241
CBr2F2 Methane, dibromodifluoro- 3 A1 140 294 154 0.477
CFCl3 Trichloromonofluoromethane 2 A1 535 420 -115 1.274
CF2Cl2 difluorodichloromethane 3 A1 458 369 -89 1.241
CF2Cl2 difluorodichloromethane 9 B2 446 358 -88 1.247
CF3Cl Methane, chlorotrifluoro- 3 A1 476 378 -98 1.260
C3F8 perfluoropropane 13 A2 276 204 -72 1.352
CH3COOCH3 methyl acetate 26 A" 136 101 -35 1.341
CF2CCl2 difluorodichloroethylene 7 B1 1327 619 -708 2.145
CF2CCl2 difluorodichloroethylene 8 B1 989 307 -682 3.225
CF2CCl2 difluorodichloroethylene 11 B2 564 435 -129 1.297
CF2CCl2 difluorodichloroethylene 12 B2 323 170 -153 1.900
C3H6O 2-Propen-1-ol 22 A 377 302 -76 1.250
C3H6O 2-Propen-1-ol 24 A 188 90 -98 2.091
C2H2O2 Ethanedial 7 Au 127 190 63 0.667
CH3OCHO methyl formate 11 A' 767 606 -161 1.266
CH3OCHO methyl formate 17 A" 332 169 -163 1.961
CH3OCHO methyl formate 18 A" 130 30 -100 4.267
C5H8 Cyclopentene 18 A' 254 116 -138 2.183
CH2N4 1H-Tetrazole 11 A' 925 703 -222 1.317
C2H2N4 sym-tetrazine 13 B2u 883 415 -468 2.130
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 553 202 0.635
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 333 -876 3.627
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 353 -180 1.511
COFCl Carbonic chloride fluoride 4 A' 501 403 -98 1.242
C4H6O2 2,3-Butanedione 16 Au 48 72 24 0.664
C4H6O2 2,3-Butanedione 21 Bg 240 97 -143 2.466
C4H2 Diacetylene 7 Πg 482 -641 -1123 -0.752
C4H2 Diacetylene 9 Πu 231 129 -102 1.784
Cl2CS Thiophosgene 2 A1 505 399 -106 1.266
C2H3NO3 Oxamic acid 3 A' 2600 3392 792 0.767
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.262
C2H3NO3 Oxamic acid 17 A" 815 633 -182 1.287
C2H3NO3 Oxamic acid 21 A" 162 107 -55 1.513
CH3CCCH3 2-Butyne 16 E" 371 290 -81 1.281
C3H6O Oxetane 7 A1 1018 809 -209 1.258
C3H6O Oxetane 18 B1 90 67 -22 1.333
C3H6O Oxetane 23 B2 1228 929 -299 1.322
HCNO fulminic acid 3 Σ 1254 930 -324 1.349
HCNO fulminic acid 5 Π 224 458 234 0.489
Zn(CH3)2 dimethyl zinc 11 E' 134 -96 -230 -1.402
C5H8 1,4-Pentadiene 16 A 137 297 160 0.461
C5H8 1,4-Pentadiene 17 A 102 79 -23 1.295
CH2FCl fluorochloromethane 5 A' 760 608 -152 1.250
CH2FCl fluorochloromethane 6 A' 385 311 -74 1.240
CHFClBr fluorochlorobromomethane 7 A 427 344 -83 1.241
CH3ONO Methyl nitrite 15 A" 186 92 -94 2.031
CH3SSCH3 Disulfide, dimethyl 10 A 509 388 -121 1.313
CH3SSCH3 Disulfide, dimethyl 11 A 240 185 -55 1.297
CH3SSCH3 Disulfide, dimethyl 13 A 117 73 -44 1.595
CH3SSCH3 Disulfide, dimethyl 23 B 274 217 -57 1.265
C6H8 1,4-Cyclohexadiene 19 B1u 108 81 -27 1.340
GeO2 Germanium dioxide 3 Πu 196 -92 -287 -2.126
LiOH lithium hydroxide 3 Π 257 454 197 0.565
FCN Cyanogen fluoride 3 Π 451 361 -90 1.250
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 225 81 0.640
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.350
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.534
CCl2 dichloromethylene 1 A1 730 542 -188 1.347
CCl2 dichloromethylene 2 A1 335 250 -85 1.342
CCl2 dichloromethylene 3 B2 758 540 -218 1.403
FCO+ Carbonyl fluoride cation 3 Π 650 457 -193 1.422
CH3 Methyl radical 2 A2" 606 437 -170 1.388
SF6 Sulfur Hexafluoride 4 T1u 616 466 -150 1.321
SF6 Sulfur Hexafluoride 5 T2g 525 394 -131 1.331
SF6 Sulfur Hexafluoride 6 T2u 347 259 -88 1.341
COHCl Formyl chloride 4 A' 739 593 -146 1.247
COHCl Formyl chloride 5 A' 457 361 -96 1.266
CH2OH Hydroxymethyl radical 9 A 234 422 188 0.554
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 889 -247 1.278
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 129 -135 2.048
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 93 -265 3.854
ClNO Nitrosyl chloride 1 A' 1800 1359 -441 1.325
SO2F2 Sulfuryl fluoride 1 A1 1269 992 -277 1.279
SO2F2 Sulfuryl fluoride 3 A1 544 397 -147 1.371
SO2F2 Sulfuryl fluoride 4 A1 385 278 -107 1.383
SO2F2 Sulfuryl fluoride 5 A2 388 277 -111 1.401
SO2F2 Sulfuryl fluoride 7 B1 539 353 -186 1.526
SO2F2 Sulfuryl fluoride 8 B2 1502 1118 -384 1.343
SO2F2 Sulfuryl fluoride 9 B2 553 394 -159 1.405
H2CCCCH2 Butatriene 10 B2g 544 300 -244 1.814
H2CCCCH2 Butatriene 16 B3g 330 261 -69 1.263
CS carbon monosulfide 1 Σ 1285 1013 -273 1.269
OH- hydroxide anion 1 Σ 3738 2517 -1222 1.485
OH Hydroxyl radical 1 Σ 3738 3123 -615 1.197
CHCl2 dichloromethyl radical 6 A" 902 713 -189 1.264
NF2 Difluoroamino radical 2 A1 573 441 -132 1.299
CCl carbon monochloride 1 Σ 877 575 -302 1.526
CCl+ carbon monochloride cation 1 Σ 1175 621 -554 1.892
SiH2Cl2 dichlorosilane 3 A1 527 424 -103 1.244
SO2 Sulfur dioxide 1 A1 1151 832 -319 1.384
SO2 Sulfur dioxide 2 A1 518 398 -120 1.300
SO2 Sulfur dioxide 3 B2 1362 895 -467 1.522
SO3 Sulfur trioxide 1 A1' 1065 759 -306 1.402
SO3 Sulfur trioxide 2 A2" 498 277 -221 1.795
SO3 Sulfur trioxide 3 E' 1391 965 -426 1.441
SO3 Sulfur trioxide 4 E' 530 379 -151 1.400
SeS- selenium monosulfide anion 1 Σ 469 360 -109 1.303
I2+ Iodine diatomic cation 1 Σg 240 172 -68 1.393
C2Cl2 dichloroacetylene 4 Πg 333 569 236 0.585
HClO4 perchloric acid 2 A' 1307 1027 -280 1.272
HClO4 perchloric acid 3 A' 1180 768 -412 1.537
HClO4 perchloric acid 4 A' 1038 637 -401 1.630
HClO4 perchloric acid 5 A' 711 377 -334 1.884
HClO4 perchloric acid 6 A' 569 305 -264 1.867
HClO4 perchloric acid 7 A' 548 258 -290 2.126
HClO4 perchloric acid 8 A' 405 179 -226 2.257
HClO4 perchloric acid 9 A" 1242 775 -467 1.602
HClO4 perchloric acid 10 A" 576 308 -268 1.868
HClO4 perchloric acid 11 A" 408 207 -201 1.966
HClO4 perchloric acid 12 A" 191 -234 -425 -0.818
ClFO3 Perchloryl fluoride 1 A1 1061 658 -403 1.611
ClFO3 Perchloryl fluoride 2 A1 715 461 -254 1.550
ClFO3 Perchloryl fluoride 3 A1 549 285 -264 1.929
ClFO3 Perchloryl fluoride 4 E 1315 792 -523 1.661
ClFO3 Perchloryl fluoride 5 E 589 314 -275 1.875
ClFO3 Perchloryl fluoride 6 E 405 210 -195 1.928
SiO2 silicon dioxide 3 Πu 273 66 -207 4.152
HCl Hydrogen chloride 1 Σ 2991 2499 -491 1.197
HF Hydrogen fluoride 1 Σ 4138 3567 -571 1.160
H2SO4 Sulfuric acid 4 A 831 666 -166 1.249
H2SO4 Sulfuric acid 5 A 548 409 -139 1.340
H2SO4 Sulfuric acid 7 A 379 263 -116 1.442
H2SO4 Sulfuric acid 8 A 224 159 -65 1.407
H2SO4 Sulfuric acid 13 B 558 388 -170 1.440
H2SO4 Sulfuric acid 14 B 506 360 -146 1.404
H2SO4 Sulfuric acid 15 B 288 192 -96 1.499
HNO3 Nitric acid 4 A' 1325 1064 -261 1.246
HNO3 Nitric acid 7 A' 579 466 -113 1.244
HNO3 Nitric acid 8 A" 762 614 -148 1.242
PCl3 Phosphorus trichloride 1 A1 504 377 -127 1.335
PCl3 Phosphorus trichloride 2 A1 252 176 -76 1.431
PCl3 Phosphorus trichloride 3 E 482 387 -95 1.246
PCl3 Phosphorus trichloride 4 E 198 134 -64 1.479
H2O2 Hydrogen peroxide 4 A 371 122 -249 3.047
N2 Nitrogen diatomic 1 Σg 2359 1496 -863 1.577
O2+ diatomic oxygen cation 1 Σg 1906 1220 -686 1.562
Cl2 Chlorine diatomic 1 Σg 560 397 -163 1.412
HNO2 Nitrous acid 2 A' 1700 1361 -339 1.249
HN3 hydrogen azide 4 A' 1151 929 -222 1.239
MgF2 Magnesium fluoride 3 Πu 165 129 -36 1.279
F2O Difluorine monoxide 2 A1 461 361 -100 1.278
F2SO Thionyl Fluoride 1 A' 1335 998 -337 1.338
F2SO Thionyl Fluoride 3 A' 530 399 -131 1.329
F2SO Thionyl Fluoride 4 A' 378 271 -106 1.392
F2SO Thionyl Fluoride 6 A" 393 299 -93 1.311
FOOF Perfluoroperoxide 1 A 1210 854 -356 1.417
FOOF Perfluoroperoxide 4 A 202 136 -66 1.481
NF3 Nitrogen trifluoride 2 A1 647 511 -136 1.265
NF3 Nitrogen trifluoride 4 E 492 383 -109 1.284
SF4 Sulfur tetrafluoride 4 A1 228 130 -98 1.751
BeF2 Beryllium fluoride 3 Πu 343 261 -81 1.310
HSO3F Fluorosulfonic acid 2 A 1486 1198 -288 1.240
HSO3F Fluorosulfonic acid 7 A 562 402 -160 1.399
HSO3F Fluorosulfonic acid 8 A 551 377 -174 1.461
HSO3F Fluorosulfonic acid 9 A 518 358 -160 1.445
HSO3F Fluorosulfonic acid 10 A 409 307 -102 1.333
HSO3F Fluorosulfonic acid 11 A 390 266 -124 1.464
HSO3F Fluorosulfonic acid 12 A 266 206 -60 1.294
KF Potassium Fluoride 1 Σ 428 340 -88 1.258
FNO Nitrosyl fluoride 1 A' 1844 1341 -503 1.375
FNO3 Fluorine nitrate 1 A' 1759 1293 -466 1.361
FNO3 Fluorine nitrate 9 A" 152 108 -44 1.405
BrF5 bromine pentafluoride 6 B2 281 200 -81 1.403
BrF5 bromine pentafluoride 9 E 237 187 -50 1.266
IBr Iodine monobromide 1 Σ 269 208 -61 1.291
ClF3 Chlorine trifluoride 1 A1 752 522 -230 1.440
ClF3 Chlorine trifluoride 2 A1 529 347 -182 1.526
ClF3 Chlorine trifluoride 3 A1 328 209 -119 1.572
ClF3 Chlorine trifluoride 4 B1 328 224 -104 1.464
ClF3 Chlorine trifluoride 6 B2 442 280 -162 1.577
ICl Iodine monochloride 1 Σ 384 293 -91 1.311
Cl2O Dichlorine monoxide 2 A1 296 239 -57 1.240
SO2Cl2 Sulfuryl chloride 1 A1 1205 775 -430 1.554
SO2Cl2 Sulfuryl chloride 2 A1 577 398 -179 1.448
SO2Cl2 Sulfuryl chloride 3 A1 408 238 -170 1.711
SO2Cl2 Sulfuryl chloride 4 A1 218 106 -112 2.062
SO2Cl2 Sulfuryl chloride 5 A2 282 145 -137 1.938
SO2Cl2 Sulfuryl chloride 6 B1 586 394 -192 1.488
SO2Cl2 Sulfuryl chloride 7 B1 388 210 -178 1.846
SO2Cl2 Sulfuryl chloride 8 B2 1434 901 -533 1.591
SO2Cl2 Sulfuryl chloride 9 B2 362 195 -167 1.859
N2O Nitrous oxide 2 Σ 1298 941 -357 1.379
N2O Nitrous oxide 3 Π 596 443 -153 1.346
S2Cl2 Disulfur dichloride 1 A 546 371 -175 1.472
S2Cl2 Disulfur dichloride 2 A 466 357 -109 1.307
S2Cl2 Disulfur dichloride 3 A 202 131 -71 1.543
S2Cl2 Disulfur dichloride 4 A 95 60 -35 1.589
S2Cl2 Disulfur dichloride 6 B 244 159 -85 1.530
SiHCl3 Trichlorosilane 2 A1 499 401 -98 1.245
NCl3 nitrogen trichloride 2 A1 349 270 -79 1.293
NCl3 nitrogen trichloride 4 E 257 200 -57 1.284
Cl3PO Phosphoryl chloride 1 A1 1322 1050 -272 1.259
Cl3PO Phosphoryl chloride 2 A1 481 330 -151 1.457
Cl3PO Phosphoryl chloride 3 A1 266 182 -84 1.464
Cl3PO Phosphoryl chloride 4 E 590 422 -168 1.398
Cl3PO Phosphoryl chloride 5 E 333 237 -96 1.404
Cl3PO Phosphoryl chloride 6 E 187 131 -56 1.431
SiCl4 Silane, tetrachloro- 1 A1 424 337 -87 1.259
PCl5 Phosphorus pentachloride 1 A1' 395 266 -129 1.482
PCl5 Phosphorus pentachloride 2 A1' 370 237 -133 1.559
PCl5 Phosphorus pentachloride 4 A2" 299 208 -91 1.440
PCl5 Phosphorus pentachloride 5 E' 592 422 -170 1.403
PCl5 Phosphorus pentachloride 6 E' 273 183 -90 1.494
PCl5 Phosphorus pentachloride 7 E' 100 51 -49 1.943
PCl5 Phosphorus pentachloride 8 E" 261 178 -83 1.464
HBr hydrogen bromide 1 Σ 2649 2154 -495 1.230
NO Nitric oxide 1 Σ 1904 1449 -455 1.314
NO2 Nitrogen dioxide 1 A1 1318 986 -332 1.337
NO2 Nitrogen dioxide 3 B2 1618 665 -953 2.435
S8 Octasulfur 1 A1 475 352 -123 1.350
S8 Octasulfur 2 A1 218 144 -74 1.509
S8 Octasulfur 4 B2 243 166 -77 1.461
S8 Octasulfur 5 E1 471 352 -119 1.336
S8 Octasulfur 6 E1 191 130 -61 1.473
S8 Octasulfur 7 E2 475 367 -108 1.293
S8 Octasulfur 8 E2 152 106 -46 1.440
S8 Octasulfur 9 E2 56 42 -14 1.324
S8 Octasulfur 10 E3 437 353 -84 1.239
S8 Octasulfur 11 E3 248 165 -83 1.501
N2O4 Dinitrogen tetroxide 9 B2u 265 188 -77 1.411
N2O3 Dinitrogen trioxide 1 A' 1832 1326 -506 1.382
N2O3 Dinitrogen trioxide 2 A' 1652 1245 -407 1.327
N2O3 Dinitrogen trioxide 3 A' 1305 1047 -258 1.246
N2O3 Dinitrogen trioxide 9 A" 63 146 83 0.431
SCl2 Sulfur dichloride 1 A1 525 379 -146 1.385
SCl2 Sulfur dichloride 2 A1 208 133 -75 1.565
SCl2 Sulfur dichloride 3 B2 535 392 -143 1.364
SF5 Sulfur pentafluoride 3 A1 554 401 -153 1.383
SF5 Sulfur pentafluoride 8 E 525 380 -145 1.381
SF5 Sulfur pentafluoride 9 E 387 236 -152 1.644
NS Mononitrogen monosulfide 1 Σ 1219 917 -301 1.329
NS+ nitrogen sulfide cation 1 Σ 1415 1106 -309 1.279
Li2O dilithium oxide 3 Πu 112 53 -58 2.097
C3 carbon trimer 3 Πu 63 -177 -241 -0.358
SiP Silicon monophosphide 1 Σ 616 437 -178 1.408
MgOH magnesium hydroxide 3 Π 188 305 117 0.617
PO2 Phosphorus dioxide 1 A1 1076 819 -257 1.314
PO2 Phosphorus dioxide 3 B2 1328 695 -632 1.910
CaOH Calcium monohydroxide 2 Σ 353 599 246 0.589
CaOH Calcium monohydroxide 3 Π 609 399 -210 1.528
P2 Phosphorus diatomic 1 Σg 781 611 -170 1.277
P4 Phosphorus tetramer 1 A1 601 462 -138 1.300
P4 Phosphorus tetramer 2 E 361 269 -92 1.340
P4 Phosphorus tetramer 3 T2 467 342 -125 1.365
Se2 Selenium diatomic 1 Σg 385 305 -80 1.263
AsP Arsenic monophosphide 1 Σ 604 480 -124 1.258
PS phosphorus sulfide 1 Σ 739 502 -237 1.472
PS+ phosphorus monosulfide cation 1 Σ 845 564 -281 1.498
SiS silicon monosulfide 1 Σ 750 573 -177 1.309
S3- Sulfur trimer anion 3 B2 594 426 -168 1.396
S3 Sulfur trimer 1 A1 581 398 -183 1.458
S3 Sulfur trimer 2 A1 281 167 -114 1.681
S3 Sulfur trimer 3 B2 680 180 -500 3.775
BrNO Nitrosyl bromide 1 A' 1832 1307 -526 1.402
ClNO2 Nitryl chloride 1 A1 1267 1023 -244 1.238
ClNO2 Nitryl chloride 5 B2 1684 1223 -461 1.377
ClNO2 Nitryl chloride 6 B2 408 319 -89 1.281
P2H4 H2PPH2 6 A 437 339 -98 1.289
P2H4 H2PPH2 7 A 169 103 -66 1.636
H2S2 Disulfane 3 A 515 382 -133 1.348
H2S2 Disulfane 4 A 417 299 -118 1.396
SiH3Cl chlorosilane 3 A1 551 434 -117 1.269
F3PO Phosphoryl fluoride 5 E 482 376 -106 1.281
CuH Copper monohydride 1 Σ 1941 1471 -470 1.320
SiCl2 Dichlorosilylene 1 A1 522 404 -118 1.291
SiCl2 Dichlorosilylene 2 A1 201 151 -49 1.326
SiCl2 Dichlorosilylene 3 B2 509 405 -104 1.257
SiS2 Silicon disulfide 1 Σg 514 406 -108 1.267
NH2- amino anion 1 A1 3122 2498 -623 1.250
NH2- amino anion 3 B2 3190 2534 -656 1.259
NH Imidogen 1 Σ 3283 2747 -535 1.195
SiH- silicon monohydride anion 1 Σ 2175 1617 -558 1.345
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1158 -365 1.315
SF5Cl sulfur chloropentafluoride 3 A1 602 472 -130 1.276
SF5Cl sulfur chloropentafluoride 4 A1 402 277 -125 1.451
SF5Cl sulfur chloropentafluoride 5 B1 625 363 -262 1.720
SF5Cl sulfur chloropentafluoride 7 B2 505 228 -277 2.212
SF5Cl sulfur chloropentafluoride 9 E 579 426 -153 1.360
SF5Cl sulfur chloropentafluoride 10 E 441 304 -137 1.450
SF5Cl sulfur chloropentafluoride 11 E 397 164 -233 2.418
CaF Calcium monofluoride 1 Σ 581 468 -113 1.241
SO Sulfur monoxide 1 Σ 1151 678 -473 1.698
SO+ sulfur monoxide cation 1 Σ 1360 1029 -331 1.322
SO Sulfur monoxide 1 Σ 1069 855 -213 1.249
BrCl Bromine monochloride 1 Σ 444 337 -107 1.317
SiCl Clorosilylidyne 1 Σ 536 403 -132 1.328
NBr nitrogen monobromide 1 Σ 692 534 -157 1.294
H3O+ hydronium cation 2 A1 954 275 -680 3.475
HNO Nitrosyl hydride 3 A' 1501 1191 -310 1.261
PO+ phosphorus monoxide cation 1 Σ 1405 1125 -280 1.249
HS2 Thiosulfeno radical 3 A' 596 391 -205 1.524
ClONO2 Chlorine nitrate 1 A' 1737 1266 -471 1.372
ClONO2 Chlorine nitrate 2 A' 1293 1041 -252 1.242
ClONO2 Chlorine nitrate 9 A" 124 91 -33 1.367
ClO Monochlorine monoxide 1 Σ 854 640 -213 1.333
SCl sulfur monochloride 1 Σ 577 413 -164 1.397
BrO Bromine monoxide 1 Σ 726 576 -150 1.259
CSe Carbon monoselenide 1 Σ 1035 818 -217 1.265
CHBr bromomethylene 3 A' 676 539 -138 1.256
PCl phosphorus chloride 1 Σ 551 380 -171 1.450
AsCl Arsenic monochloride 1 Σ 443 332 -111 1.333
BBr Boron monobromide 1 Σ 684 502 -183 1.364
BCl boron monochloride 1 Σ 840 603 -237 1.392
SSO Disulfur monoxide 1 A' 1166 919 -248 1.270
SSO Disulfur monoxide 2 A' 679 524 -155 1.295
SSO Disulfur monoxide 3 A' 380 227 -153 1.677
OBrO OBrO 1 A1 799 485 -314 1.648
OBrO OBrO 2 A1 312 207 -105 1.506
OBrO OBrO 3 B2 849 512 -336 1.657
S2 Sulfur diatomic 1 Σg 726 507 -219 1.432
H2POH Phosphinous acid 9 A" 375 201 -174 1.864
H3+ hydrogen trimer cation 1 A1' 3178 3580 402 0.888
Mg2 Magnesium diatomic 1 Σg 51 284 233 0.180
BrONO2 Bromine nitrate 1 A' 1714 1257 -457 1.364
ZnCH3 Zinc monomethyl 6 E 315 610 295 0.517
NNS Nitrogen sulfide 2 Σ 752 575 -177 1.307
ClONO chlorine nitrite 1 A' 1715 1321 -394 1.299
CH3BO Borane, methyloxo- 7 E 897 1494 598 0.600
BrONO Bromine nitrite 1 A' 1723 1324 -399 1.301
ONONO Nitrosyl nitrite 1 A1 1740 1343 -397 1.296
ONONO Nitrosyl nitrite 6 B1 140 104 -36 1.353
ONONO Nitrosyl nitrite 7 B2 1697 1286 -412 1.320
ONONO Nitrosyl nitrite 9 B2 380 579 199 0.656