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 MP2/3-21G
Calculated values were scaled by 0.9545.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 366 166 0.546
CH3COCH3 Acetone 12 A2 77 110 33 0.698
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 228 -105 1.458
C2H6O2S Dimethyl sulfone 13 A2 326 203 -123 1.608
C2H6O2S Dimethyl sulfone 19 B1 396 283 -113 1.401
C2H6O2S Dimethyl sulfone 20 B1 262 171 -91 1.528
C2H6O2S Dimethyl sulfone 27 B2 465 325 -140 1.432
CH3CCH propyne 10 E 328 235 -93 1.394
CH3COCl Acetyl Chloride 9 A' 445 341 -104 1.303
CCl2O Phosgene 2 A1 567 422 -145 1.345
CCl2O Phosgene 5 B2 849 638 -211 1.331
CBr2F2 Methane, dibromodifluoro- 3 A1 140 292 152 0.479
CFCl3 Trichloromonofluoromethane 2 A1 535 417 -118 1.284
CF3Cl Methane, chlorotrifluoro- 3 A1 476 375 -101 1.270
C3F8 perfluoropropane 13 A2 276 202 -74 1.364
CH3COCH2CH3 2-Butanone 33 A" 87 68 -19 1.285
CH3COOCH3 methyl acetate 26 A" 136 98 -38 1.394
CH3COOCH3 methyl acetate 27 A" 110 87 -23 1.271
C10H8 naphthalene 27 B2g 770 529 -241 1.457
C3H6O 2-Propen-1-ol 24 A 188 94 -94 2.005
C2H2O2 Ethanedial 7 Au 127 194 67 0.654
CH3OCHO methyl formate 18 A" 130 88 -42 1.486
C4H8O2 1,4-Dioxane 19 Au 288 225 -63 1.281
CO2 Carbon dioxide 3 Πu 667 527 -140 1.266
C5H8 Cyclopentene 18 A' 254 126 -128 2.015
CH2N4 1H-Tetrazole 11 A' 925 704 -221 1.313
C4H4N2 Pyridazine 8 A1 964 757 -207 1.273
C2H2N4 sym-tetrazine 3 Ag 1009 797 -212 1.265
C2H2N4 sym-tetrazine 13 B2u 883 668 -215 1.322
CH2NN diazomethane 6 B1 406 251 -155 1.620
COFCl Carbonic chloride fluoride 4 A' 501 394 -107 1.272
C4H6O2 2,3-Butanedione 16 Au 48 70 22 0.686
C4H6O2 2,3-Butanedione 21 Bg 240 94 -146 2.556
C4H2 Diacetylene 7 Πg 482 -706 -1188 -0.682
C4H2 Diacetylene 8 Πu 630 497 -133 1.267
C4H2 Diacetylene 9 Πu 231 114 -117 2.020
Cl2CS Thiophosgene 2 A1 505 397 -108 1.273
Cl2CS Thiophosgene 5 B2 816 647 -169 1.262
C2H3NO3 Oxamic acid 3 A' 2600 3344 744 0.777
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 17 A" 815 638 -177 1.278
C2H3NO3 Oxamic acid 21 A" 162 110 -52 1.471
CH3CCCH3 2-Butyne 16 E" 371 192 -179 1.937
C3H6O Oxetane 7 A1 1018 805 -213 1.265
C3H6O Oxetane 18 B1 90 25 -64 3.541
C3H6O Oxetane 23 B2 1228 924 -304 1.329
Zn(CH3)2 dimethyl zinc 11 E' 134 -100 -234 -1.340
C5H8 1,4-Pentadiene 16 A 137 298 161 0.459
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.274
COBr2 Carbonic dibromide 4 B1 757 476 -281 1.589
COBr2 Carbonic dibromide 6 B2 512 314 -198 1.632
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 178 -49 1.277
CH3ONO Methyl nitrite 5 A' 1408 1120 -288 1.257
CH3SSCH3 Disulfide, dimethyl 10 A 509 398 -111 1.280
CH3SSCH3 Disulfide, dimethyl 11 A 240 186 -54 1.287
CH3SSCH3 Disulfide, dimethyl 13 A 117 75 -42 1.560
C6H8 1,4-Cyclohexadiene 19 B1u 108 62 -46 1.745
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1588 -1382 1.870
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1476 -1453 1.984
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1143 -298 1.261
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1075 -311 1.289
C5H8O Methyl cyclopropyl ketone 10 A' 1352 949 -403 1.425
C5H8O Methyl cyclopropyl ketone 11 A' 1201 845 -356 1.422
C5H8O Methyl cyclopropyl ketone 12 A' 1170 727 -443 1.610
C5H8O Methyl cyclopropyl ketone 13 A' 1096 367 -729 2.989
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3055 2027 0.337
C5H8O Methyl cyclopropyl ketone 31 A" 865 1466 601 0.590
C5H8O Methyl cyclopropyl ketone 32 A" 822 1204 382 0.683
C5H8O Methyl cyclopropyl ketone 33 A" 601 1064 463 0.565
C5H8O Methyl cyclopropyl ketone 34 A" 265 613 348 0.432
C4N2 2-Butynedinitrile 6 Πg 504 731 227 0.689
MgO magnesium oxide 1 Σ 785 1197 412 0.656
GeO2 Germanium dioxide 3 Πu 196 -106 -302 -1.840
LiOH lithium hydroxide 3 Π 257 448 192 0.572
FCN Cyanogen fluoride 3 Π 451 357 -94 1.264
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 222 78 0.648
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.361
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.546
CCl2 dichloromethylene 1 A1 730 579 -151 1.261
CCl2 dichloromethylene 2 A1 335 266 -70 1.262
CCl2 dichloromethylene 3 B2 758 546 -212 1.388
FCO+ Carbonyl fluoride cation 3 Π 650 448 -202 1.450
CN Cyano radical 1 Σ 2069 2495 426 0.829
C2H Ethynyl radical 3 Π 372 772 400 0.482
CH3 Methyl radical 2 A2" 606 403 -203 1.504
SF6 Sulfur Hexafluoride 4 T1u 616 453 -163 1.359
SF6 Sulfur Hexafluoride 5 T2g 525 384 -141 1.368
SF6 Sulfur Hexafluoride 6 T2u 347 250 -97 1.388
COHCl Formyl chloride 4 A' 739 571 -168 1.295
COHCl Formyl chloride 5 A' 457 342 -115 1.335
CH2OH Hydroxymethyl radical 8 A 482 712 230 0.677
CH2OH Hydroxymethyl radical 9 A 234 432 198 0.542
HCO Formyl radical 1 A' 2434 3035 600 0.802
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 845 -291 1.344
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 120 -144 2.205
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 86 -272 4.187
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 349 106 0.696
ClNO Nitrosyl chloride 1 A' 1800 1366 -434 1.317
SO2F2 Sulfuryl fluoride 3 A1 544 415 -129 1.309
SO2F2 Sulfuryl fluoride 4 A1 385 272 -113 1.414
SO2F2 Sulfuryl fluoride 5 A2 388 279 -109 1.391
SO2F2 Sulfuryl fluoride 7 B1 539 371 -168 1.451
SO2F2 Sulfuryl fluoride 9 B2 553 405 -148 1.366
H2CCCCH2 Butatriene 10 B2g 544 195 -349 2.791
H2CCCCH2 Butatriene 16 B3g 330 219 -111 1.506
CH3CO Acetyl radical 4 A' 1420 3040 1620 0.467
OH- hydroxide anion 1 Σ 3738 2691 -1048 1.389
CCl carbon monochloride 1 Σ 877 626 -251 1.401
CCl+ carbon monochloride cation 1 Σ 1175 901 -274 1.304
CH2CHO Vinyloxy radical 10 A" 703 1027 324 0.685
SO2 Sulfur dioxide 1 A1 1151 901 -251 1.278
SO3 Sulfur trioxide 2 A2" 498 301 -197 1.655
SO3 Sulfur trioxide 4 E' 530 407 -123 1.301
I2+ Iodine diatomic cation 1 Σg 240 164 -76 1.467
C2Cl2 dichloroacetylene 4 Πg 333 516 183 0.646
C2Cl2+ dichloroacetylene cation 4 Πg 318 539 221 0.590
HClO4 perchloric acid 3 A' 1180 909 -271 1.298
HClO4 perchloric acid 4 A' 1038 782 -256 1.328
HClO4 perchloric acid 5 A' 711 499 -212 1.424
HClO4 perchloric acid 6 A' 569 388 -181 1.467
HClO4 perchloric acid 7 A' 548 338 -210 1.624
HClO4 perchloric acid 8 A' 405 237 -168 1.712
HClO4 perchloric acid 9 A" 1242 917 -325 1.355
HClO4 perchloric acid 10 A" 576 394 -182 1.461
HClO4 perchloric acid 11 A" 408 261 -147 1.563
HClO4 perchloric acid 12 A" 191 -205 -396 -0.930
ClFO3 Perchloryl fluoride 2 A1 715 465 -250 1.538
ClFO3 Perchloryl fluoride 3 A1 549 329 -220 1.670
ClFO3 Perchloryl fluoride 4 E 1315 986 -329 1.334
ClFO3 Perchloryl fluoride 5 E 589 392 -197 1.501
ClFO3 Perchloryl fluoride 6 E 405 239 -166 1.698
SiO2 silicon dioxide 3 Πu 273 34 -238 7.932
BF3+ boron trifluoride cation 3 E' 1662 2078 416 0.800
H2SO4 Sulfuric acid 5 A 548 435 -114 1.261
H2SO4 Sulfuric acid 7 A 379 265 -113 1.426
H2SO4 Sulfuric acid 8 A 224 147 -77 1.528
H2SO4 Sulfuric acid 13 B 558 405 -153 1.377
H2SO4 Sulfuric acid 14 B 506 383 -123 1.321
H2SO4 Sulfuric acid 15 B 288 170 -117 1.689
SOCl2 thionyl chloride 2 A' 492 306 -186 1.610
SOCl2 thionyl chloride 3 A' 344 215 -129 1.597
SOCl2 thionyl chloride 4 A' 194 80 -114 2.422
SOCl2 thionyl chloride 5 A" 455 307 -148 1.484
SOCl2 thionyl chloride 6 A" 284 195 -89 1.454
PCl3 Phosphorus trichloride 1 A1 504 384 -120 1.311
PCl3 Phosphorus trichloride 2 A1 252 179 -73 1.410
PCl3 Phosphorus trichloride 4 E 198 135 -63 1.467
H2O2 Hydrogen peroxide 4 A 371 146 -225 2.547
N2 Nitrogen diatomic 1 Σg 2359 1764 -595 1.337
O2 Oxygen diatomic 1 Σg 1580 920 -660 1.717
O2+ diatomic oxygen cation 1 Σg 1906 672 -1234 2.838
Cl2 Chlorine diatomic 1 Σg 560 428 -132 1.308
HNO2 Nitrous acid 2 A' 1700 1256 -444 1.354
HN3 hydrogen azide 4 A' 1151 885 -266 1.301
MgF2 Magnesium fluoride 3 Πu 165 127 -38 1.299
F2SO Thionyl Fluoride 3 A' 530 414 -116 1.280
F2SO Thionyl Fluoride 4 A' 378 267 -111 1.414
F2SO Thionyl Fluoride 6 A" 393 307 -85 1.278
FOOF Perfluoroperoxide 1 A 1210 878 -332 1.378
FOOF Perfluoroperoxide 4 A 202 135 -67 1.500
FOOF Perfluoroperoxide 5 B 614 889 275 0.691
NF3 Nitrogen trifluoride 4 E 492 386 -106 1.273
SF4 Sulfur tetrafluoride 4 A1 228 127 -101 1.801
AsH3+ Arsine cation 2 A1 452 655 203 0.690
BeF2 Beryllium fluoride 3 Πu 343 257 -85 1.332
HSO3F Fluorosulfonic acid 7 A 562 421 -141 1.336
HSO3F Fluorosulfonic acid 8 A 551 391 -160 1.410
HSO3F Fluorosulfonic acid 9 A 518 375 -143 1.380
HSO3F Fluorosulfonic acid 10 A 409 302 -107 1.355
HSO3F Fluorosulfonic acid 11 A 390 270 -120 1.446
HSO3F Fluorosulfonic acid 12 A 266 186 -80 1.432
FNO Nitrosyl fluoride 1 A' 1844 1213 -631 1.520
FNO3 Fluorine nitrate 9 A" 152 114 -39 1.339
BrF5 bromine pentafluoride 6 B2 281 191 -90 1.474
BrF5 bromine pentafluoride 9 E 237 184 -53 1.287
ClF+ clorine monofluoride cation 1 Σ 870 1625 755 0.535
ClF3 Chlorine trifluoride 1 A1 752 556 -196 1.352
ClF3 Chlorine trifluoride 2 A1 529 363 -166 1.456
ClF3 Chlorine trifluoride 3 A1 328 221 -107 1.485
ClF3 Chlorine trifluoride 4 B1 328 224 -104 1.467
ClF3 Chlorine trifluoride 6 B2 442 292 -150 1.512
SO2Cl2 Sulfuryl chloride 2 A1 577 436 -141 1.322
SO2Cl2 Sulfuryl chloride 3 A1 408 214 -194 1.908
SO2Cl2 Sulfuryl chloride 4 A1 218 100 -118 2.173
SO2Cl2 Sulfuryl chloride 5 A2 282 140 -142 2.011
SO2Cl2 Sulfuryl chloride 6 B1 586 364 -222 1.611
SO2Cl2 Sulfuryl chloride 7 B1 388 209 -179 1.852
SO2Cl2 Sulfuryl chloride 9 B2 362 199 -163 1.817
N2O Nitrous oxide 1 Σ 2282 1807 -476 1.263
N2O Nitrous oxide 2 Σ 1298 980 -318 1.325
N2O Nitrous oxide 3 Π 596 461 -135 1.294
S2Cl2 Disulfur dichloride 1 A 546 385 -161 1.420
S2Cl2 Disulfur dichloride 2 A 466 361 -105 1.291
S2Cl2 Disulfur dichloride 3 A 202 134 -68 1.505
S2Cl2 Disulfur dichloride 4 A 95 62 -33 1.534
S2Cl2 Disulfur dichloride 6 B 244 163 -81 1.493
NCl3 nitrogen trichloride 4 E 257 199 -58 1.292
Cl3PO Phosphoryl chloride 2 A1 481 325 -156 1.480
Cl3PO Phosphoryl chloride 3 A1 266 181 -85 1.471
Cl3PO Phosphoryl chloride 4 E 590 411 -179 1.437
Cl3PO Phosphoryl chloride 5 E 333 244 -89 1.363
Cl3PO Phosphoryl chloride 6 E 187 128 -59 1.458
SiCl4 Silane, tetrachloro- 1 A1 424 337 -87 1.259
PCl5 Phosphorus pentachloride 1 A1' 395 276 -119 1.433
PCl5 Phosphorus pentachloride 2 A1' 370 239 -131 1.551
PCl5 Phosphorus pentachloride 4 A2" 299 211 -88 1.415
PCl5 Phosphorus pentachloride 5 E' 592 427 -165 1.385
PCl5 Phosphorus pentachloride 6 E' 273 186 -87 1.468
PCl5 Phosphorus pentachloride 7 E' 100 56 -44 1.787
PCl5 Phosphorus pentachloride 8 E" 261 181 -80 1.441
O3 Ozone 3 B2 1042 2974 1932 0.350
OClO Chlorine dioxide 1 A1 946 706 -239 1.339
OClO Chlorine dioxide 2 A1 448 335 -112 1.335
OClO Chlorine dioxide 3 B2 1110 651 -459 1.705
NO Nitric oxide 1 Σ 1904 4240 2336 0.449
NO+ nitric oxide cation 1 Σ 2377 1442 -935 1.648
NO2 Nitrogen dioxide 3 B2 1618 3081 1463 0.525
S8 Octasulfur 1 A1 475 352 -123 1.349
S8 Octasulfur 2 A1 218 144 -74 1.517
S8 Octasulfur 4 B2 243 169 -74 1.434
S8 Octasulfur 5 E1 471 353 -118 1.334
S8 Octasulfur 6 E1 191 130 -61 1.469
S8 Octasulfur 7 E2 475 368 -107 1.291
S8 Octasulfur 8 E2 152 108 -44 1.412
S8 Octasulfur 9 E2 56 44 -12 1.280
S8 Octasulfur 11 E3 248 168 -80 1.474
N2O4 Dinitrogen tetroxide 5 B1u 1261 995 -266 1.267
N2O4 Dinitrogen tetroxide 9 B2u 265 124 -141 2.143
N2O3 Dinitrogen trioxide 2 A' 1652 1234 -418 1.338
N2O3 Dinitrogen trioxide 3 A' 1305 1034 -271 1.262
N2O3 Dinitrogen trioxide 7 A' 205 106 -99 1.931
N2O3 Dinitrogen trioxide 9 A" 63 188 125 0.335
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.330
SCl2 Sulfur dichloride 2 A1 208 137 -71 1.517
SCl2 Sulfur dichloride 3 B2 535 406 -129 1.318
NS Mononitrogen monosulfide 1 Σ 1219 685 -534 1.779
NS+ nitrogen sulfide cation 1 Σ 1415 791 -624 1.788
VO Vanadium monoxide 1 Σ 1011 2141 1130 0.472
Li2O dilithium oxide 3 Πu 112 76 -36 1.475
FO Oxygen monofluoride 1 Σ 1053 1758 705 0.599
C3 carbon trimer 3 Πu 63 -132 -196 -0.479
TiO Titanium monoxide 1 Σ 1009 1868 859 0.540
SiP Silicon monophosphide 1 Σ 616 361 -255 1.708
MgOH magnesium hydroxide 3 Π 188 322 134 0.584
PO2 Phosphorus dioxide 3 B2 1328 1913 585 0.694
CaOH Calcium monohydroxide 2 Σ 353 603 250 0.585
CaOH Calcium monohydroxide 3 Π 609 405 -204 1.505
P2 Phosphorus diatomic 1 Σg 781 470 -311 1.661
P4 Phosphorus tetramer 1 A1 601 432 -168 1.389
P4 Phosphorus tetramer 2 E 361 249 -112 1.450
P4 Phosphorus tetramer 3 T2 467 315 -152 1.485
Se2 Selenium diatomic 1 Σg 385 276 -109 1.394
AsP Arsenic monophosphide 1 Σ 604 377 -227 1.600
PS phosphorus sulfide 1 Σ 739 351 -388 2.108
PS+ phosphorus monosulfide cation 1 Σ 845 497 -347 1.699
CP Carbon monophosphide 1 Σ 1240 956 -284 1.298
SiS silicon monosulfide 1 Σ 750 595 -154 1.259
S3- Sulfur trimer anion 3 B2 594 -1213 -1808 -0.490
S3 Sulfur trimer 1 A1 581 435 -146 1.336
S3 Sulfur trimer 2 A1 281 197 -84 1.429
Si2 Silicon diatomic 1 Σg 511 365 -146 1.401
BrNO Nitrosyl bromide 1 A' 1832 1263 -569 1.451
ClNO2 Nitryl chloride 3 A1 364 269 -95 1.351
ClNO2 Nitryl chloride 6 B2 408 301 -107 1.357
SiH3Cl chlorosilane 3 A1 551 437 -114 1.262
F3PO Phosphoryl fluoride 5 E 482 378 -104 1.275
SiCl2 Dichlorosilylene 1 A1 522 409 -113 1.276
SiCl2 Dichlorosilylene 2 A1 201 152 -48 1.318
NH2- amino anion 3 B2 3190 2655 -536 1.202
SiH- silicon monohydride anion 1 Σ 2175 1677 -498 1.297
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 922 -601 1.652
SF5Cl sulfur chloropentafluoride 3 A1 602 460 -142 1.308
SF5Cl sulfur chloropentafluoride 4 A1 402 274 -128 1.469
SF5Cl sulfur chloropentafluoride 5 B1 625 354 -271 1.764
SF5Cl sulfur chloropentafluoride 7 B2 505 222 -283 2.277
SF5Cl sulfur chloropentafluoride 9 E 579 414 -165 1.399
SF5Cl sulfur chloropentafluoride 10 E 441 297 -144 1.487
SF5Cl sulfur chloropentafluoride 11 E 397 161 -236 2.466
HPO HPO 2 A' 1188 942 -246 1.261
SO+ sulfur monoxide cation 1 Σ 1360 758 -602 1.794
SO Sulfur monoxide 1 Σ 1069 813 -255 1.314
BrF+ bromine fluoride cation 1 Σ 750 1267 517 0.592
HOClO Chlorous acid 3 A 978 742 -237 1.319
HOClO Chlorous acid 4 A 592 380 -212 1.557
SiCl Clorosilylidyne 1 Σ 536 408 -127 1.312
H3O+ hydronium cation 2 A1 954 341 -613 2.797
HNO Nitrosyl hydride 3 A' 1501 999 -502 1.502
PO- phosphorus monoxide anion 1 Σ 1000 777 -223 1.286
PO Phosphorus monoxide 1 Σ 1233 611 -622 2.018
PO+ phosphorus monoxide cation 1 Σ 1405 948 -457 1.482
ClONO2 Chlorine nitrate 2 A' 1293 1019 -273 1.268
ClONO2 Chlorine nitrate 7 A' 273 212 -62 1.292
ClONO2 Chlorine nitrate 9 A" 124 95 -29 1.304
FO2 Dioxygen monofluoride 1 A' 1487 5807 4320 0.256
FO2 Dioxygen monofluoride 2 A' 579 1135 556 0.510
N2H2 trans-diazine 3 Ag 1529 1092 -437 1.400
SCN thiocyanato radical 1 Σ 1942 2802 859 0.693
PN Phosphorus mononitride 1 Σ 1337 822 -515 1.626
PN+ phosphorus nitride cation 1 Σ 1200 869 -331 1.380
BBr Boron monobromide 1 Σ 684 523 -161 1.308
BCl boron monochloride 1 Σ 840 628 -212 1.338
SSO Disulfur monoxide 3 A' 380 283 -97 1.342
S2 Sulfur diatomic 1 Σg 726 438 -288 1.657
H2OH2O water dimer 6 A' 311 507 196 0.613
H2OH2O water dimer 7 A' 143 268 125 0.533
H2OH2O water dimer 8 A' 103 208 105 0.495
H2OH2O water dimer 10 A" 523 811 288 0.645
H2OH2O water dimer 11 A" 108 214 106 0.505
H2OH2O water dimer 12 A" 88 132 44 0.667
F3- trifluoride anion 2 Σu 550 786 236 0.699
H2POH Phosphinous acid 9 A" 375 210 -165 1.783
AsN Arsenic mononitride 1 Σ 1069 682 -386 1.566
H3+ hydrogen trimer cation 1 A1' 3178 3580 401 0.888
Mg2 Magnesium diatomic 1 Σg 51 327 276 0.156
SF3 Sulfur trifluoride 5 A" 682 999 317 0.683
Al2 Aluminum diatomic 1 Σg 286 445 159 0.642
BrONO2 Bromine nitrate 2 A' 1288 1007 -281 1.279
ZnCH3 Zinc monomethyl 6 E 315 610 295 0.516
NNS Nitrogen sulfide 1 Σ 2048 1429 -618 1.433
ClONO chlorine nitrite 1 A' 1715 1186 -529 1.446
CH3BO Borane, methyloxo- 7 E 897 1494 597 0.600
BrONO Bromine nitrite 1 A' 1723 1178 -545 1.463
HSO3 HOSO2 4 A 1097 859 -238 1.277
HSO3 HOSO2 6 A 538 408 -130 1.319
ONONO Nitrosyl nitrite 1 A1 1740 1161 -579 1.499
ONONO Nitrosyl nitrite 6 B1 140 110 -30 1.275
ONONO Nitrosyl nitrite 7 B2 1697 1118 -579 1.518