return to home page

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 0.9535.

Species Name mode Symmetry Experiment Theory difference ratio
CCl4 Carbon tetrachloride 3 T2 776 637 -139 1.219
CH3CONH2 Acetamide 20 A 259 383 125 0.675
CH3CH2OH Ethanol 1 A' 3653 3193 -460 1.144
HCOOH Formic acid 1 A' 3570 3156 -414 1.131
CH3COOH Acetic acid 1 A' 3583 3180 -403 1.127
CH3COOH Acetic acid 11 A' 657 517 -140 1.271
CH3COOH Acetic acid 18 A" 93 70 -23 1.337
CH3OH Methyl alcohol 1 A' 3681 3193 -488 1.153
CH3OH Methyl alcohol 1 A' 3681 3190 -491 1.154
CH3OH Methyl alcohol 12 A" 200 376 176 0.532
CH3OH Methyl alcohol 12 A" 200 380 180 0.527
CH3OH Methyl alcohol 1 A' 3681 3193 -488 1.153
CH3OH Methyl alcohol 1 A' 3681 3190 -491 1.154
CH3OH Methyl alcohol 12 A" 200 376 176 0.532
CH3OH Methyl alcohol 12 A" 200 380 180 0.527
CHCl3 Chloroform 5 E 774 628 -146 1.233
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 267 -66 1.248
C2H6O2S Dimethyl sulfone 13 A2 326 249 -77 1.312
C2H6O2S Dimethyl sulfone 19 B1 396 326 -70 1.215
C2H6O2S Dimethyl sulfone 20 B1 262 211 -51 1.241
CH3CCl3 Ethane, 1,1,1-trichloro- 10 E 724 600 -124 1.207
HCN+ hydrogen cyanide cation 3 Π 760 1394 634 0.545
CH2Cl2 Methylene chloride 9 B2 758 625 -133 1.213
CHONH2 formamide 12 A" 289 458 169 0.631
HNCO Isocyanic acid 4 A' 777 572 -204 1.357
CH3COCl Acetyl Chloride 9 A' 445 370 -75 1.203
CCl2O Phosgene 5 B2 849 670 -179 1.267
CHF2Cl difluorochloromethane 4 A' 812 670 -142 1.213
CHF2Cl difluorochloromethane 6 A' 413 336 -77 1.230
CBr2F2 Methane, dibromodifluoro- 3 A1 140 305 165 0.458
CBrCl3 Methane, bromotrichloro- 4 E 775 628 -147 1.233
CFCl3 Trichloromonofluoromethane 4 E 847 669 -178 1.265
CF2Cl2 difluorodichloromethane 6 B1 902 713 -189 1.265
CF2Cl2 difluorodichloromethane 7 B1 437 363 -74 1.203
CF3Cl Methane, chlorotrifluoro- 3 A1 476 389 -87 1.224
C3F8 perfluoropropane 13 A2 276 191 -85 1.442
C3F8 perfluoropropane 27 B2 276 229 -47 1.204
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 501 -131 1.261
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 325 -70 1.217
C3H6O 2-Propen-1-ol 1 A 3675 3196 -479 1.150
C3H6O 2-Propen-1-ol 22 A 377 287 -90 1.313
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.887
C2H2O2 Ethanedial 7 Au 127 187 60 0.678
CH3OCHO methyl formate 18 A" 130 30 -100 4.321
CH3CH2CHO Propanal 24 A" 135 101 -34 1.332
C4H9N Pyrrolidine 36 A" 65 39 -26 1.655
C4H8O2 1,4-Dioxane 19 Au 288 214 -74 1.348
CO2 Carbon dioxide 3 Πu 667 537 -130 1.241
C5H8 Cyclopentene 18 A' 254 121 -133 2.105
C5H8 Cyclopentene 29 A" 1082 899 -183 1.203
C5H8 Bicyclo[2.1.0]pentane 13 A' 1109 914 -195 1.213
C5H8 Bicyclo[2.1.0]pentane 16 A' 882 723 -159 1.220
C3H3NO Isoxazole 7 A' 1373 1120 -253 1.226
CH2N4 1H-Tetrazole 10 A' 969 766 -203 1.266
CH2N4 1H-Tetrazole 11 A' 925 699 -226 1.324
C2H4O3 trioxolane124 19 B 926 758 -168 1.222
C2H4O3 trioxolane124 21 B 193 146 -47 1.325
C4H4N2 Pyridazine 8 A1 964 794 -170 1.214
C4H4N2 Pyridazine 13 A2 421 325 -96 1.296
C4H4N2 Pyrazine 7 Au 350 283 -67 1.237
C2H2N4 sym-tetrazine 5 Au 335 241 -94 1.390
C2H2N4 sym-tetrazine 13 B2u 883 666 -217 1.325
C2H2N4 sym-tetrazine 18 B3u 254 41 -213 6.139
N2H4 Hydrazine 6 A 780 569 -211 1.371
C2H5F fluoroethane 11 A' 415 344 -71 1.207
HOCN cyanic acid 1 A' 3610 3179 -431 1.136
C4H6O2 2,3-Butanedione 9 Ag 614 498 -116 1.233
C4H6O2 2,3-Butanedione 13 Au 1111 919 -192 1.209
C4H6O2 2,3-Butanedione 16 Au 48 -44 -92 -1.103
C4H6O2 2,3-Butanedione 21 Bg 240 -27 -267 -9.030
C2N2 Cyanogen 4 Πg 503 752 249 0.669
Cl2CS Thiophosgene 5 B2 816 647 -169 1.262
C5H12 Propane, 2,2-dimethyl- 12 T1 203 319 116 0.636
C2H3NO3 Oxamic acid 3 A' 2600 3185 585 0.816
C2H3NO3 Oxamic acid 11 A' 831 685 -146 1.213
C2H3NO3 Oxamic acid 12 A' 687 552 -135 1.244
C2H3NO3 Oxamic acid 15 A' 328 240 -88 1.364
C2H3NO3 Oxamic acid 16 A" 984 788 -196 1.248
C2H3NO3 Oxamic acid 17 A" 815 642 -173 1.269
C2H3NO3 Oxamic acid 21 A" 162 113 -49 1.437
C3H6O Oxetane 6 A1 1134 943 -191 1.203
C3H6O Oxetane 7 A1 1018 801 -217 1.271
C3H6O Oxetane 8 A1 908 737 -171 1.233
C3H6O Oxetane 12 A2 986 816 -170 1.209
C3H6O Oxetane 18 B1 90 75 -15 1.203
C3H6O Oxetane 21 B2 1458 1201 -257 1.214
C3H6O Oxetane 23 B2 1228 910 -318 1.349
C3O2 Carbon suboxide 7 Πu 61 146 85 0.417
HCNO fulminic acid 5 Π 224 489 265 0.458
C6H4F2 1,4-difluorobenzene 19 B2u 1633 1345 -288 1.214
Zn(CH3)2 dimethyl zinc 11 E' 134 -117 -251 -1.148
CH2CHOH ethenol 1 A' 3634 3205 -429 1.134
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
C5H8 1,4-Pentadiene 17 A 102 76 -26 1.337
C6H10 1,5-Hexadiene 14 Ag 351 252 -99 1.391
C6H10 1,5-Hexadiene 20 Au 649 531 -118 1.222
C6H10 1,5-Hexadiene 29 Bg 264 170 -94 1.553
CH2FCl fluorochloromethane 5 A' 760 621 -139 1.223
COBr2 Carbonic dibromide 4 B1 757 501 -256 1.510
COBr2 Carbonic dibromide 6 B2 512 316 -196 1.622
CH3NO3 Methyl nitrate 6 A' 1287 1053 -234 1.223
CH3NO3 Methyl nitrate 11 A' 578 468 -110 1.234
CH3NO3 Methyl nitrate 16 A" 758 604 -154 1.255
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 180 -47 1.264
CH3ONO Methyl nitrite 15 A" 186 126 -60 1.476
CH2D2 methane-d2 6 B1 3013 2184 -829 1.380
CH2D2 methane-d2 8 B2 2234 2952 718 0.757
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 140 -30 1.216
C4H6 Cyclobutene 7 A1 1113 921 -192 1.209
CDCl3 trichloromethane-d 5 E 749 618 -131 1.213
C4N2 2-Butynedinitrile 6 Πg 504 902 398 0.559
C4N2 2-Butynedinitrile 8 Πu 472 682 210 0.692
C4H4 cyclobutadiene 14 B2u 719 587 -132 1.224
LiOH lithium hydroxide 3 Π 257 376 120 0.682
NaOH sodium hydroxide 3 Π 300 122 -178 2.449
CuO Copper Monoxide 1 Σ 640 1009 369 0.634
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 327 -129 1.393
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 327 -129 1.394
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 327 -129 1.393
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 327 -129 1.394
CCl2 dichloromethylene 3 B2 758 556 -202 1.362
C2H5 Ethyl radical 9 A' 528 437 -92 1.210
C2H Ethynyl radical 3 Π 372 269 -102 1.380
CH3OO methylperoxy radical 12 A" 170 130 -40 1.305
CF2 Difluoromethylene 2 A1 667 541 -126 1.233
CH3 Methyl radical 2 A2" 606 465 -142 1.305
CH3 Methyl radical 2 A2" 606 462 -144 1.312
CH3 Methyl radical 2 A2" 606 465 -142 1.305
CH3 Methyl radical 2 A2" 606 462 -144 1.312
C4H9N Cyclobutylamine 20 A' 448 369 -79 1.214
SF6 Sulfur Hexafluoride 6 T2u 347 286 -61 1.212
HOCO Hydrocarboxyl radical 1 A' 3316 2882 -434 1.151
HOCO Hydrocarboxyl radical 4 A' 1088 887 -201 1.227
HOCO Hydrocarboxyl radical 5 A' 620 513 -107 1.209
HOCO Hydrocarboxyl radical 1 A' 3636 3233 -403 1.125
CH2OH Hydroxymethyl radical 1 A 3650 3228 -422 1.131
CH2OH Hydroxymethyl radical 9 A 234 410 176 0.571
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 842 -294 1.349
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 149 -115 1.769
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 99 -259 3.620
ClNO Nitrosyl chloride 1 A' 1800 1426 -373 1.262
SO2F2 Sulfuryl fluoride 4 A1 385 316 -69 1.219
SO2F2 Sulfuryl fluoride 7 B1 539 444 -95 1.215
SO2F2 Sulfuryl fluoride 9 B2 553 457 -96 1.211
HO2 Hydroperoxy radical 1 A' 3436 2972 -464 1.156
CH Methylidyne 1 Σ 2861 2434 -427 1.175
OH- hydroxide anion 1 Σ 3738 2538 -1201 1.473
OH Hydroxyl radical 1 Σ 3738 3003 -735 1.245
OH+ hydoxyl cation 1 Σ 3113 2467 -646 1.262
NF2 Difluoroamino radical 2 A1 573 421 -152 1.361
CCl carbon monochloride 1 Σ 877 718 -159 1.221
CH2CH2OH 2-hydroxy ethyl radical 1 A' 3626 3141 -485 1.154
C4H6 Methylenecyclopropane 17 B1 360 296 -64 1.217
SO3 Sulfur trioxide 2 A2" 498 406 -92 1.227
C2Cl2+ dichloroacetylene cation 4 Πg 318 480 162 0.663
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.265
HClO4 perchloric acid 1 A' 3557 3112 -445 1.143
HClO4 perchloric acid 6 A' 569 467 -102 1.220
HClO4 perchloric acid 7 A' 548 441 -107 1.242
HClO4 perchloric acid 8 A' 405 321 -84 1.263
HClO4 perchloric acid 10 A" 576 469 -107 1.228
HClO4 perchloric acid 11 A" 408 330 -78 1.235
HClO4 perchloric acid 12 A" 191 81 -110 2.351
ClFO3 Perchloryl fluoride 3 A1 549 442 -107 1.243
ClFO3 Perchloryl fluoride 5 E 589 474 -115 1.243
ClFO3 Perchloryl fluoride 6 E 405 316 -89 1.282
SiO2 silicon dioxide 3 Πu 273 224 -49 1.219
BF3+ boron trifluoride cation 3 E' 1662 1093 -569 1.520
BF3+ boron trifluoride cation 4 E' 411 254 -157 1.620
HF Hydrogen fluoride 1 Σ 4138 3355 -783 1.233
NH3 Ammonia 2 A1 950 749 -201 1.268
H2SO4 Sulfuric acid 7 A 379 304 -74 1.244
H2SO4 Sulfuric acid 8 A 224 133 -91 1.683
H2SO4 Sulfuric acid 13 B 558 463 -95 1.205
H2SO4 Sulfuric acid 14 B 506 422 -84 1.200
H2SO4 Sulfuric acid 15 B 288 211 -77 1.365
HNO3 Nitric acid 1 A' 3550 3123 -427 1.137
HNO3 Nitric acid 4 A' 1325 1062 -263 1.248
HNO3 Nitric acid 6 A' 647 537 -110 1.204
HNO3 Nitric acid 7 A' 579 441 -138 1.312
HNO3 Nitric acid 8 A" 762 614 -148 1.242
SOCl2 thionyl chloride 2 A' 492 409 -83 1.202
SOCl2 thionyl chloride 3 A' 344 277 -67 1.240
SOCl2 thionyl chloride 4 A' 194 152 -42 1.275
SOCl2 thionyl chloride 5 A" 455 357 -98 1.274
SOCl2 thionyl chloride 6 A" 284 226 -58 1.254
H2O2 Hydrogen peroxide 1 A 3599 3152 -447 1.142
H2O2 Hydrogen peroxide 4 A 371 40 -331 9.171
H2O2 Hydrogen peroxide 5 B 3608 3180 -428 1.134
H2O Water 1 A1 3657 3149 -508 1.161
H2O Water 3 B2 3756 3286 -470 1.143
H2O+ water cation 1 A1 3213 2792 -420 1.151
CuCl Copper monochloride 1 Σ 418 319 -99 1.311
O2 Oxygen diatomic 1 Σg 1580 1266 -315 1.249
O2+ diatomic oxygen cation 1 Σg 1906 1299 -607 1.467
O2+ diatomic oxygen cation 1 Σg 1906 1299 -607 1.467
O2+ diatomic oxygen cation 1 Σg 1906 1299 -607 1.467
O2+ diatomic oxygen cation 1 Σg 1906 1299 -607 1.467
Cl2 Chlorine diatomic 1 Σg 560 459 -101 1.220
Cl2 Chlorine diatomic 1 Σg 560 459 -101 1.220
Cl2 Chlorine diatomic 1 Σg 560 459 -101 1.220
Cl2 Chlorine diatomic 1 Σg 560 459 -101 1.220
HNO2 Nitrous acid 1 A' 3591 3150 -441 1.140
HNO2 Nitrous acid 2 A' 1700 1367 -332 1.243
HNO2 Nitrous acid 5 A' 596 492 -104 1.211
F2O Difluorine monoxide 2 A1 461 351 -110 1.313
F2SO Thionyl Fluoride 3 A' 530 441 -89 1.202
F2SO Thionyl Fluoride 4 A' 378 292 -86 1.295
FOOF Perfluoroperoxide 1 A 1210 901 -309 1.344
GaF3 Gallium trifluoride 4 E' 192 156 -36 1.228
NF3 Nitrogen trifluoride 2 A1 647 479 -168 1.352
NF3 Nitrogen trifluoride 4 E 492 349 -143 1.409
SF4 Sulfur tetrafluoride 3 A1 532 432 -100 1.232
SF4 Sulfur tetrafluoride 4 A1 228 177 -51 1.286
SF4 Sulfur tetrafluoride 7 B1 353 282 -71 1.253
AsF5 Arsenic pentafluoride 7 E' 123 92 -31 1.334
AsH3+ Arsine cation 2 A1 452 668 216 0.676
BeF2 Beryllium fluoride 3 Πu 343 248 -95 1.384
BrF3 Bromine trifluoride 3 A1 242 185 -57 1.310
BrF3 Bromine trifluoride 6 B2 350 272 -78 1.287
D2O Deuterium oxide 1 A1 2671 2264 -407 1.180
HSO3F Fluorosulfonic acid 1 A 3602 3186 -416 1.131
HSO3F Fluorosulfonic acid 7 A 562 462 -100 1.216
HSO3F Fluorosulfonic acid 8 A 551 449 -102 1.226
HSO3F Fluorosulfonic acid 11 A 390 310 -80 1.258
HSO3F Fluorosulfonic acid 12 A 266 200 -66 1.332
FNO Nitrosyl fluoride 1 A' 1844 1398 -446 1.319
FNO3 Fluorine nitrate 1 A' 1759 1425 -334 1.234
FNO3 Fluorine nitrate 2 A' 1301 1064 -237 1.222
FNO3 Fluorine nitrate 7 A' 303 218 -85 1.388
FNO3 Fluorine nitrate 8 A" 709 557 -152 1.274
BrF5 bromine pentafluoride 3 A1 369 289 -80 1.275
BrF5 bromine pentafluoride 6 B2 281 173 -108 1.623
BrF5 bromine pentafluoride 8 E 415 321 -94 1.294
ClF3 Chlorine trifluoride 1 A1 752 597 -155 1.260
ClF3 Chlorine trifluoride 3 A1 328 197 -131 1.663
ClF3 Chlorine trifluoride 6 B2 442 283 -159 1.561
HOCl hypochlorous acid 1 A' 3609 3105 -504 1.162
Cl2O Dichlorine monoxide 3 B2 686 525 -161 1.308
SO2Cl2 Sulfuryl chloride 2 A1 577 479 -98 1.205
SO2Cl2 Sulfuryl chloride 3 A1 408 323 -85 1.263
SO2Cl2 Sulfuryl chloride 4 A1 218 181 -37 1.205
SO2Cl2 Sulfuryl chloride 5 A2 282 226 -56 1.249
SO2Cl2 Sulfuryl chloride 6 B1 586 477 -109 1.230
SO2Cl2 Sulfuryl chloride 7 B1 388 300 -88 1.292
NH2OH hydroxylamine 1 A' 3650 3184 -466 1.146
BrOCl BrOCl 1 A' 676 549 -127 1.231
N2O Nitrous oxide 2 Σ 1285 1066 -219 1.205
S2Cl2 Disulfur dichloride 2 A 466 354 -112 1.316
S2Cl2 Disulfur dichloride 5 B 461 339 -122 1.361
NCl3 nitrogen trichloride 2 A1 349 288 -61 1.212
NCl3 nitrogen trichloride 3 E 642 473 -169 1.357
NCl3 nitrogen trichloride 4 E 257 206 -51 1.247
PCl5 Phosphorus pentachloride 2 A1' 370 243 -127 1.525
PCl5 Phosphorus pentachloride 3 A2" 465 377 -88 1.234
PCl5 Phosphorus pentachloride 7 E' 100 79 -21 1.258
O3 Ozone 2 A1 705 518 -187 1.361
OClO Chlorine dioxide 1 A1 946 741 -204 1.276
OClO Chlorine dioxide 2 A1 448 366 -82 1.224
OClO Chlorine dioxide 3 B2 1110 897 -213 1.238
NO Nitric oxide 1 Σ 1904 1477 -427 1.289
NO+ nitric oxide cation 1 Σ 2377 1945 -432 1.222
NO2 Nitrogen dioxide 1 A1 1318 1026 -292 1.284
NO2 Nitrogen dioxide 2 A1 750 624 -126 1.201
NO2 Nitrogen dioxide 3 B2 1618 1235 -383 1.311
S8 Octasulfur 3 B1 411 272 -139 1.509
S8 Octasulfur 10 E3 437 325 -112 1.347
N2O4 Dinitrogen tetroxide 1 Ag 1383 1139 -244 1.214
N2O4 Dinitrogen tetroxide 5 B1u 1261 1000 -261 1.261
N2O4 Dinitrogen tetroxide 7 B2g 657 545 -112 1.206
N2O4 Dinitrogen tetroxide 8 B2u 1757 1403 -354 1.252
N2O4 Dinitrogen tetroxide 9 B2u 265 144 -121 1.836
N2O4 Dinitrogen tetroxide 10 B3g 1718 1388 -330 1.238
N2O4 Dinitrogen tetroxide 12 B3u 425 343 -82 1.240
N2O3 Dinitrogen trioxide 1 A' 1832 1433 -399 1.279
N2O3 Dinitrogen trioxide 2 A' 1652 1327 -325 1.245
N2O3 Dinitrogen trioxide 3 A' 1305 1063 -242 1.227
N2O3 Dinitrogen trioxide 9 A" 63 142 79 0.443
SCl2 Sulfur dichloride 3 B2 535 428 -107 1.251
SCl2 Sulfur dichloride 3 B2 535 428 -107 1.251
SCl2 Sulfur dichloride 3 B2 535 428 -107 1.251
SCl2 Sulfur dichloride 3 B2 535 428 -107 1.251
NaK Sodium Potassium 1 Σ 124 96 -28 1.292
Li2O dilithium oxide 3 Πu 112 50 -61 2.212
C3 carbon trimer 3 Πu 63 40 -23 1.586
C3 carbon trimer 3 Πu 63 40 -24 1.591
C3 carbon trimer 3 Πu 63 40 -23 1.586
C3 carbon trimer 3 Πu 63 40 -24 1.591
CaOH Calcium monohydroxide 1 Σ 3847 3413 -434 1.127
CaOH Calcium monohydroxide 2 Σ 353 609 257 0.579
CaOH Calcium monohydroxide 3 Π 609 413 -196 1.473
NCl nitrogen monochloride 1 Σ 828 680 -148 1.218
ClNO2 Nitryl chloride 1 A1 1267 1040 -227 1.218
ClNO2 Nitryl chloride 5 B2 1684 1390 -294 1.211
ClNO2 Nitryl chloride 6 B2 408 331 -77 1.233
CuH Copper monohydride 1 Σ 1941 1247 -694 1.557
CuH Copper monohydride 1 Σ 1941 1247 -694 1.557
CuH Copper monohydride 1 Σ 1941 1247 -694 1.557
CuH Copper monohydride 1 Σ 1941 1247 -694 1.557
HOBr Hypobromous acid 1 A' 3615 3132 -483 1.154
HOBr Hypobromous acid 1 A' 3615 3132 -483 1.154
HOBr Hypobromous acid 1 A' 3615 3132 -483 1.154
HOBr Hypobromous acid 1 A' 3615 3132 -483 1.154
ND3 Ammonia-d3 2 A1 748 552 -196 1.356
DO Hydroxyl-d 1 Σ 2720 2187 -533 1.244
B2Cl4 Diboron tetrachloride 9 E 104 86 -18 1.208
DOCl Hypochlorous acid-d 1 A' 2666 2259 -407 1.180
NH2- amino anion 1 A1 3122 2451 -671 1.274
NH2- amino anion 3 B2 3190 2493 -698 1.280
NH Imidogen 1 Σ 3283 2691 -591 1.220
NH+ imidogen cation 1 Σ 2922 2493 -429 1.172
SiH- silicon monohydride anion 1 Σ 2175 1717 -458 1.267
SiH- silicon monohydride anion 1 Σ 2175 1717 -458 1.267
SiH- silicon monohydride anion 1 Σ 2175 1717 -458 1.267
SiH- silicon monohydride anion 1 Σ 2175 1717 -458 1.267
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1097 -426 1.388
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 297 -67 1.224
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 330 -93 1.282
SF5Cl sulfur chloropentafluoride 4 A1 402 322 -80 1.250
SF5Cl sulfur chloropentafluoride 5 B1 625 420 -205 1.486
SF5Cl sulfur chloropentafluoride 7 B2 505 276 -229 1.829
SF5Cl sulfur chloropentafluoride 9 E 579 481 -98 1.205
SF5Cl sulfur chloropentafluoride 10 E 441 366 -75 1.206
SF5Cl sulfur chloropentafluoride 11 E 397 215 -182 1.848
SF2 sulfur difluoride 2 A1 355 288 -67 1.232
HOClO Chlorous acid 1 A 3557 3079 -477 1.155
H3O+ hydronium 2 A1 954 408 -546 2.339
HOF Hypofluorous acid 1 A' 3537 3080 -457 1.148
HNO Nitrosyl hydride 3 A' 1501 1219 -282 1.231
DF Hydrofluoric acid-d 1 Σ 2998 2432 -566 1.233
ClONO2 Chlorine nitrate 1 A' 1737 1400 -337 1.241
ClONO2 Chlorine nitrate 2 A' 1293 1048 -245 1.234
ClONO2 Chlorine nitrate 7 A' 273 197 -77 1.390
ClONO2 Chlorine nitrate 8 A" 711 558 -153 1.274
H2O3 Hydrogen trioxide 1 A 3530 3085 -444 1.144
H2O3 Hydrogen trioxide 6 B 3530 3082 -447 1.145
HDO Water-d1 1 A' 3707 3220 -487 1.151
HDO Water-d1 1 A' 3707 3222 -485 1.150
FO2 Dioxygen monofluoride 1 A' 1487 1124 -363 1.323
N2H2 trans-diazine 3 Ag 1529 1240 -289 1.233
ClOO chloroperoxy radical 1 A' 1443 1130 -313 1.277
GeH2 germylene 1 A1 1856 854 -1002 2.174
GeH2 germylene 2 A1 916 1710 794 0.536
H2OH2O water dimer 1 A' 3735 3245 -490 1.151
H2OH2O water dimer 2 A' 3660 3180 -480 1.151
H2OH2O water dimer 3 A' 3601 2936 -665 1.226
H2OH2O water dimer 6 A' 311 567 256 0.548
H2OH2O water dimer 7 A' 143 307 164 0.466
H2OH2O water dimer 8 A' 103 168 65 0.611
H2OH2O water dimer 9 A" 3745 3305 -440 1.133
H2OH2O water dimer 10 A" 523 875 352 0.598
H2OH2O water dimer 11 A" 108 225 117 0.480
H2OH2O water dimer 12 A" 88 -134 -222 -0.659
Na2 Sodium diatomic 1 Σg 159 265 106 0.600
H2POH Phosphinous acid 9 A" 375 181 -195 2.078
Mg2 Magnesium diatomic 1 Σg 51 130 79 0.392
Mg2 Magnesium diatomic 1 Σg 51 130 79 0.392
Mg2 Magnesium diatomic 1 Σg 51 130 79 0.392
Mg2 Magnesium diatomic 1 Σg 51 130 79 0.392
ClS2 Sulfur chloride 2 A' 450 340 -110 1.323
ZnCH3 Zinc monomethyl 6 E 315 626 311 0.503
BrONO Bromine nitrite 1 A' 1723 1363 -361 1.265
ONONO Nitrosyl nitrite 1 A1 1740 1393 -347 1.249
ONONO Nitrosyl nitrite 6 B1 140 105 -35 1.332
ONONO Nitrosyl nitrite 7 B2 1697 1335 -362 1.271
ONONO Nitrosyl nitrite 8 B2 705 587 -118 1.201