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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 0.9535.

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
C2H6O2S Dimethyl sulfone 19 B1 396 326 -70 1.215
C2H6O2S Dimethyl sulfone 20 B1 262 211 -51 1.241
C2H6O2S Dimethyl sulfone 13 A2 326 249 -77 1.312
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 267 -66 1.248
CHCl3 Chloroform 5 E 774 628 -146 1.233
CH3OH Methyl alcohol 12 A" 200 376 176 0.532
CH3OH Methyl alcohol 12 A" 200 380 180 0.527
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 1 A' 3681 3193 -488 1.153
CH3OH Methyl alcohol 1 A' 3681 3190 -491 1.154
CH3COOH Acetic acid 18 A" 93 70 -23 1.337
CH3COOH Acetic acid 11 A' 657 517 -140 1.271
CH3COOH Acetic acid 1 A' 3583 3180 -403 1.127
HCOOH Formic acid 1 A' 3570 3156 -414 1.131
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
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
CF3Cl Methane, chlorotrifluoro- 3 A1 476 389 -87 1.224
CF2Cl2 difluorodichloromethane 7 B1 437 363 -74 1.203
CF2Cl2 difluorodichloromethane 6 B1 902 713 -189 1.265
C3F8 perfluoropropane 27 B2 276 229 -47 1.204
C3F8 perfluoropropane 13 A2 276 191 -85 1.442
CH3OCHO methyl formate 18 A" 130 30 -100 4.321
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
C4H8O2 1,4-Dioxane 19 Au 288 214 -74 1.348
CH3CH2CHO Propanal 24 A" 135 101 -34 1.332
C4H9N Pyrrolidine 36 A" 65 39 -26 1.655
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
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
C2H5F fluoroethane 11 A' 415 344 -71 1.207
HOCN cyanic acid 1 A' 3610 3179 -431 1.136
C2N2 Cyanogen 4 Πg 503 752 249 0.669
C5H12 Propane, 2,2-dimethyl- 12 T1 203 319 116 0.636
Cl2CS Thiophosgene 5 B2 816 647 -169 1.262
HCNO fulminic acid 5 Π 224 489 265 0.458
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
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
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
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
C5H8 1,4-Pentadiene 17 A 102 76 -26 1.337
COBr2 Carbonic dibromide 4 B1 757 501 -256 1.510
COBr2 Carbonic dibromide 6 B2 512 316 -196 1.622
CH2FCl fluorochloromethane 5 A' 760 621 -139 1.223
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
C4H6 Cyclobutene 7 A1 1113 921 -192 1.209
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 140 -30 1.216
LiOH lithium hydroxide 3 Π 257 376 120 0.682
NaOH sodium hydroxide 3 Π 300 122 -178 2.449
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
CuO Copper Monoxide 1 Σ 640 1009 369 0.634
C4H4 cyclobutadiene 14 B2u 719 587 -132 1.224
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)- 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)- 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
CF2 Difluoromethylene 2 A1 667 541 -126 1.233
C2H Ethynyl radical 3 Π 372 269 -102 1.380
C2H5 Ethyl radical 9 A' 528 437 -92 1.210
CH3OO methylperoxy radical 12 A" 170 130 -40 1.305
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
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)- 24 B1 358 99 -259 3.620
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
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
C4H9N Cyclobutylamine 20 A' 448 369 -79 1.214
ClNO Nitrosyl chloride 1 A' 1800 1426 -373 1.262
HO2 Hydroperoxy radical 1 A' 3436 2972 -464 1.156
CH Methylidyne 1 Σ 2861 2434 -427 1.175
OH+ hydoxyl cation 1 Σ 3113 2467 -646 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
OH- hydroxide anion 1 Σ 3738 2538 -1201 1.473
OH Hydroxyl radical 1 Σ 3738 3003 -735 1.245
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
HF Hydrogen fluoride 1 Σ 4138 3355 -783 1.233
H2O2 Hydrogen peroxide 4 A 371 40 -331 9.171
H2O2 Hydrogen peroxide 5 B 3608 3180 -428 1.134
H2SO4 Sulfuric acid 7 A 379 304 -74 1.244
H2SO4 Sulfuric acid 8 A 224 133 -91 1.683
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
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
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
HNO3 Nitric acid 7 A' 579 441 -138 1.312
BF3+ boron trifluoride cation 3 E' 1662 1093 -569 1.520
BF3+ boron trifluoride cation 4 E' 411 254 -157 1.620
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
H2O+ water cation 1 A1 3213 2792 -420 1.151
CuCl Copper monochloride 1 Σ 418 319 -99 1.311
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
SF4 Sulfur tetrafluoride 7 B1 353 282 -71 1.253
HNO2 Nitrous acid 5 A' 596 492 -104 1.211
HClO4 perchloric acid 1 A' 3557 3112 -445 1.143
HNO3 Nitric acid 1 A' 3550 3123 -427 1.137
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
AsF5 Arsenic pentafluoride 7 E' 123 92 -31 1.334
HNO3 Nitric acid 4 A' 1325 1062 -263 1.248
HClO4 perchloric acid 11 A" 408 330 -78 1.235
HClO4 perchloric acid 12 A" 191 81 -110 2.351
HNO3 Nitric acid 6 A' 647 537 -110 1.204
BeF2 Beryllium fluoride 3 Πu 343 248 -95 1.384
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
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
NH3 Ammonia 2 A1 950 749 -201 1.268
GaF3 Gallium trifluoride 4 E' 192 156 -36 1.228
H2O Water 1 A1 3657 3149 -508 1.161
H2O Water 3 B2 3756 3286 -470 1.143
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
NF3 Nitrogen trifluoride 2 A1 647 479 -168 1.352
NF3 Nitrogen trifluoride 4 E 492 349 -143 1.409
O2 Oxygen diatomic 1 Σg 1580 1266 -315 1.249
ClF3 Chlorine trifluoride 6 B2 442 283 -159 1.561
SF4 Sulfur tetrafluoride 3 A1 532 432 -100 1.232
SF4 Sulfur tetrafluoride 4 A1 228 177 -51 1.286
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
C2Cl2+ dichloroacetylene cation 4 Πg 318 480 162 0.663
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.265
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
S2Cl2 Disulfur dichloride 2 A 466 354 -112 1.316
S2Cl2 Disulfur dichloride 5 B 461 339 -122 1.361
HSO3F Fluorosulfonic acid 7 A 562 462 -100 1.216
FNO Nitrosyl fluoride 1 A' 1844 1398 -446 1.319
FOOF Perfluoroperoxide 1 A 1210 901 -309 1.344
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
ClF3 Chlorine trifluoride 1 A1 752 597 -155 1.260
ClF3 Chlorine trifluoride 3 A1 328 197 -131 1.663
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
AsH3+ Arsine cation 2 A1 452 668 216 0.676
BrOCl BrOCl 1 A' 676 549 -127 1.231
N2O Nitrous oxide 2 Σ 1285 1066 -219 1.205
NCl3 nitrogen trichloride 2 A1 349 288 -61 1.212
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
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
NH2OH hydroxylamine 1 A' 3650 3184 -466 1.146
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
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
S8 Octasulfur 3 B1 411 272 -139 1.509
S8 Octasulfur 10 E3 437 325 -112 1.347
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
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
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
NH2- amino anion 1 A1 3122 2451 -671 1.274
NH2- amino anion 3 B2 3190 2493 -698 1.280
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
DOCl Hypochlorous acid-d 1 A' 2666 2259 -407 1.180
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
B2Cl4 Diboron tetrachloride 9 E 104 86 -18 1.208
HOClO Chlorous acid 1 A 3557 3079 -477 1.155
FO2 Dioxygen monofluoride 1 A' 1487 1124 -363 1.323
SF2 sulfur difluoride 2 A1 355 288 -67 1.232
HOF Hypofluorous acid 1 A' 3537 3080 -457 1.148
HNO Nitrosyl hydride 3 A' 1501 1219 -282 1.231
ClOO chloroperoxy radical 1 A' 1443 1130 -313 1.277
DF Hydrofluoric acid-d 1 Σ 2998 2432 -566 1.233
N2H2 trans-diazine 3 Ag 1529 1240 -289 1.233
H3O+ hydronium 2 A1 954 408 -546 2.339
HDO Water-d1 1 A' 3707 3220 -487 1.151
HDO Water-d1 1 A' 3707 3222 -485 1.150
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
H2O3 Hydrogen trioxide 1 A 3530 3085 -444 1.144
H2O3 Hydrogen trioxide 6 B 3530 3082 -447 1.145
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
Na2 Sodium diatomic 1 Σg 159 265 106 0.600
H2POH Phosphinous acid 9 A" 375 181 -195 2.078
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
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
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