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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 PM3
Calculated values were scaled by 0.974.

Species Name mode Symmetry Experiment Theory difference ratio
H2CO Formaldehyde 6 B2 1249 1027 -222 1.216
H2CO+ formaldehyde cation 3 A1 1210 887 -323 1.365
H2CO+ formaldehyde cation 6 B2 824 600 -224 1.373
C3H4O2 β–Propiolactone 13 A' 513 404 -109 1.269
C3H4O2 β–Propiolactone 21 A" 113 206 93 0.550
HCOOH Formic acid 7 A' 625 475 -150 1.315
CH3COOH Acetic acid 11 A' 657 454 -203 1.446
CH3COOH Acetic acid 18 A" 93 34 -59 2.753
CH3COCH3 Acetone 12 A2 77 56 -21 1.386
CH3COCH3 Acetone 17 B1 125 98 -28 1.283
C2H6O2S Dimethyl sulfone 6 A1 1013 713 -300 1.420
C2H6O2S Dimethyl sulfone 8 A1 496 387 -109 1.281
C2H6O2S Dimethyl sulfone 17 B1 1269 971 -298 1.307
C2H6O2S Dimethyl sulfone 18 B1 986 760 -226 1.297
C2H6O2S Dimethyl sulfone 20 B1 262 25 -237 10.609
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 137 -77 1.567
C2H6 Ethane 4 A1u 289 218 -71 1.324
C2H6 Ethane 4 A1u 289 218 -71 1.324
C2H6 Ethane 4 A1u 289 218 -71 1.326
C2H6 Ethane 4 A1u 289 218 -71 1.326
CH3SH Methanethiol 3 A' 2597 1676 -921 1.550
C2H5Br Ethyl bromide 18 A" 247 161 -86 1.535
C3H8 Propane 14 A2 216 157 -59 1.375
C3H8 Propane 20 B1 268 195 -73 1.373
CH3CH2Cl Ethyl chloride 18 A" 251 160 -91 1.566
CH3CH2NH2 Ethylamine 24 A" 218 170 -48 1.281
CH3CHO Acetaldehyde 15 A" 150 114 -36 1.314
CH3CH2SH ethanethiol 4 A' 2580 1675 -905 1.540
CH2F2 Methane, difluoro- 5 A2 1262 959 -303 1.316
CH2F2 Methane, difluoro- 7 B1 1178 922 -257 1.278
HNCO Isocyanic acid 5 A' 577 458 -119 1.260
HNCO Isocyanic acid 6 A" 656 463 -193 1.416
CS2 Carbon disulfide 2 Σu 1535 1276 -259 1.203
CH3SCH3 Dimethyl sulfide 15 B1 182 86 -96 2.117
C3H6 Cyclopropane 4 A1" 1126 936 -190 1.203
CH3CH(CH3)CH3 Isobutane 12 A2 198 152 -46 1.302
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 164 -89 1.545
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 164 -89 1.545
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 166 -87 1.525
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 166 -87 1.525
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 148 -128 1.865
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 148 -128 1.865
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 151 -125 1.833
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 151 -125 1.833
CH3COCl Acetyl Chloride 15 A" 166 72 -94 2.293
CCl2O Phosgene 5 B2 849 618 -231 1.374
CHF2Cl difluorochloromethane 4 A' 812 658 -154 1.234
N(CH3)3 Trimethylamine 11 A2 255 136 -119 1.876
N(CH3)3 Trimethylamine 22 E 281 155 -126 1.810
CFCl3 Trichloromonofluoromethane 4 E 847 676 -171 1.253
CF2Cl2 difluorodichloromethane 4 A1 262 218 -44 1.201
CF2Cl2 difluorodichloromethane 6 B1 902 702 -200 1.285
CF4 Carbon tetrafluoride 2 E 435 354 -81 1.229
CF4 Carbon tetrafluoride 4 T2 631 506 -125 1.248
C5H8 1,3-Butadiene, 2-methyl- 22 A' 196 304 108 0.645
CHOCH(CH3)CH3 Propanal, 2-methyl- 19 A' 212 171 -41 1.239
CHOCH(CH3)CH3 Propanal, 2-methyl- 32 A" 227 154 -73 1.470
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 55 -20 1.355
CH2ClCHClCH3 Propane, 1,2-dichloro- 25 A 250 199 -51 1.254
CH2ClCHClCH3 Propane, 1,2-dichloro- 26 A 203 164 -39 1.235
CH2ClCHClCH3 Propane, 1,2-dichloro- 27 A 108 68 -40 1.587
CHClCCl2 Trichloroethylene 9 A' 178 144 -34 1.233
CHClCCl2 Trichloroethylene 12 A" 215 179 -36 1.201
CH3COOCH3 methyl acetate 22 A" 1187 988 -199 1.201
CH3COOCH3 methyl acetate 27 A" 110 35 -75 3.139
C6H5NO2 Nitrobenzene 2 A1 3080 1739 -1341 1.771
C6H5NO2 Nitrobenzene 3 A1 3050 1564 -1486 1.950
C6H5NO2 Nitrobenzene 9 A1 1021 815 -206 1.252
C6H5NO2 Nitrobenzene 10 A1 1002 653 -349 1.534
C6H5NO2 Nitrobenzene 11 A1 851 397 -454 2.143
C6H5NO2 Nitrobenzene 14 A2 975 342 -633 2.850
C6H5NO2 Nitrobenzene 15 A2 838 21 -817 39.145
C6H5NO2 Nitrobenzene 18 B1 998 789 -209 1.265
C6H5NO2 Nitrobenzene 19 B1 936 696 -240 1.345
C6H5NO2 Nitrobenzene 20 B1 791 597 -194 1.325
C6H5NO2 Nitrobenzene 21 B1 704 408 -296 1.726
C6H5NO2 Nitrobenzene 22 B1 675 149 -526 4.516
C6H5NO2 Nitrobenzene 25 B2 3080 1841 -1239 1.673
C6H5NO2 Nitrobenzene 26 B2 3080 1727 -1353 1.783
C6H5NO2 Nitrobenzene 29 B2 1460 1208 -252 1.209
C6H5NO2 Nitrobenzene 31 B2 1308 1087 -221 1.203
C6H5NO2 Nitrobenzene 32 B2 1162 597 -565 1.945
C6H5NO2 Nitrobenzene 33 B2 1069 520 -549 2.055
C6H5NO2 Nitrobenzene 34 B2 613 233 -380 2.626
C6H5CHCH2 Styrene 40 A" 422 351 -71 1.203
C6H5CHO benzaldehyde 36 A" 111 56 -55 1.994
CH2CHCHCH2 1,3-Butadiene 13 Au 162 75 -87 2.169
CHCCH2CH3 1-Butyne 24 A" 213 156 -57 1.367
CH2CHCHO Acrolein 18 A" 157 75 -82 2.104
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 63 -60 1.967
C3H6O 2-Propen-1-ol 23 A 277 152 -125 1.823
C3H6O 2-Propen-1-ol 24 A 188 9 -179 20.440
CH3OCHO methyl formate 11 A' 767 632 -135 1.213
CH3OCHO methyl formate 17 A" 332 253 -79 1.313
C6H5Cl chlorobenzene 20 B1 198 158 -40 1.252
C5H12 Pentane 23 A2 131 80 -51 1.647
C5H12 Pentane 32 B1 215 179 -36 1.201
C3H2N2 Malononitrile 7 A2 1220 996 -224 1.225
C4H5N Pyrrole 15 B1 621 508 -113 1.222
C4H5N Pyrrole 16 B1 475 338 -137 1.405
C4H4O Furan 14 B1 613 494 -119 1.240
C4H4S Thiophene 14 B1 452 373 -79 1.210
C3H6O3 1,3,5-Trioxane 7 A1 476 362 -114 1.314
C3H6O3 1,3,5-Trioxane 20 E 307 226 -81 1.358
C5H11N Piperidine 24 A' 404 315 -89 1.281
C5H11N Piperidine 25 A' 246 200 -46 1.233
C5H11N Piperidine 45 A" 254 195 -59 1.305
CH2CHCH3 Propene 21 A" 174 113 -61 1.536
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 76 -117 2.539
CH2C(CH3)CH3 1-Propene, 2-methyl- 21 B1 196 110 -86 1.775
C4H9N Pyrrolidine 19 A' 299 143 -156 2.093
C4H9N Pyrrolidine 36 A" 65 119 54 0.548
C4H8O2 1,4-Dioxane 5 Ag 1305 1087 -218 1.201
C4H8O2 1,4-Dioxane 10 Ag 424 332 -92 1.279
C4H8O2 1,4-Dioxane 19 Au 288 181 -107 1.593
CO2 Carbon dioxide 3 Πu 667 494 -173 1.351
CH3NHCH3 Dimethylamine 13 A' 230 179 -51 1.285
CH3NHCH3 Dimethylamine 24 A" 257 143 -114 1.792
C2Cl4 Tetrachloroethylene 4 Au 110 86 -24 1.281
C2Cl4 Tetrachloroethylene 9 B2u 176 127 -49 1.389
C5H8 Cyclopentene 18 A' 254 111 -143 2.291
C3H4N2 1H-Pyrazole 19 A" 674 553 -121 1.219
C3H4N2 1H-Pyrazole 20 A" 623 518 -105 1.203
C3H4N2 1H-Pyrazole 21 A" 516 332 -184 1.553
C3H3NO Isoxazole 17 A" 632 526 -106 1.202
C3H3NO Isoxazole 18 A" 595 484 -111 1.230
C3H4N2 1H-Imidazole 19 A" 663 544 -119 1.218
C3H4N2 1H-Imidazole 20 A" 621 512 -109 1.213
C3H4N2 1H-Imidazole 21 A" 539 381 -158 1.415
C3H3NO Oxazole 17 A" 647 535 -112 1.209
C3H3NO Oxazole 18 A" 607 493 -114 1.231
C2H3N3 1H-1,2,4-Triazole 16 A" 693 557 -136 1.245
C2H3N3 1H-1,2,4-Triazole 17 A" 660 535 -125 1.233
C2H3N3 1H-1,2,4-Triazole 18 A" 640 392 -248 1.634
CH2N4 1H-Tetrazole 15 A" 578 455 -123 1.271
C4H4N2 1,3-Diazine 20 B2 1356 1101 -255 1.231
C4H4N2 Pyrazine 21 B3g 1346 1103 -243 1.220
C3H3N3 1,3,5-Triazine 4 A2' 1278 1048 -230 1.220
C2H2N4 sym-tetrazine 13 B2u 883 658 -225 1.341
C2H2N4 sym-tetrazine 15 B3g 1290 1021 -269 1.263
N2H4 Hydrazine 7 A 377 231 -146 1.631
CH2NN diazomethane 8 B2 1110 912 -198 1.217
C2H5F fluoroethane 18 A" 243 167 -76 1.459
CF2O Carbonic difluoride 3 A1 584 440 -144 1.326
CF2O Carbonic difluoride 4 B1 774 622 -152 1.245
CF2O Carbonic difluoride 6 B2 626 437 -189 1.432
NH2CN cyanamide 5 A' 408 1014 606 0.403
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 140 -85 1.604
C4H6O2 2,3-Butanedione 9 Ag 614 502 -112 1.224
C4H6O2 2,3-Butanedione 13 Au 1111 922 -189 1.204
C4H6O2 2,3-Butanedione 16 Au 48 -51 -99 -0.936
C4H6O2 2,3-Butanedione 21 Bg 240 96 -144 2.492
Cl2CS Thiophosgene 1 A1 1137 914 -223 1.244
Cl2CS Thiophosgene 5 B2 816 582 -234 1.403
C5H12 Propane, 2,2-dimethyl- 4 A2 198 139 -59 1.422
C3H6O Oxetane 10 A2 1283 1035 -248 1.239
C3H6O Oxetane 11 A2 1185 931 -254 1.272
C3H6O Oxetane 16 B1 1142 938 -204 1.217
C3H6O Oxetane 18 B1 90 230 140 0.390
C3H6O Oxetane 23 B2 1228 987 -241 1.244
C3O2 Carbon suboxide 7 Πu 61 227 166 0.269
HCNO fulminic acid 5 Π 224 488 263 0.460
Zn(CH3)2 dimethyl zinc 11 E' 134 96 -38 1.395
CH2CHCHClCH3 1-Butene, 3-chloro- 29 A 245 153 -92 1.604
CH2CHCHClCH3 1-Butene, 3-chloro- 30 A 92 47 -45 1.944
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C5H8 1,4-Pentadiene 17 A 102 42 -60 2.407
C6H10 1,5-Hexadiene 14 Ag 351 290 -61 1.211
C6H10 1,5-Hexadiene 29 Bg 264 101 -163 2.611
CH3F Methyl fluoride 6 E 1182 982 -200 1.204
C5H8 1,2-Butadiene, 3-methyl- 23 B1 187 278 91 0.673
CH3NO3 Methyl nitrate 9 A' 854 593 -261 1.440
CH3NO3 Methyl nitrate 10 A' 657 485 -172 1.354
CH3NO3 Methyl nitrate 11 A' 578 319 -259 1.813
CH3NO3 Methyl nitrate 12 A' 340 250 -90 1.360
CH3NO3 Methyl nitrate 16 A" 758 622 -136 1.219
C5H6S Thiophene, 3-methyl- 28 A" 464 379 -85 1.223
CH3ONO Methyl nitrite 3 A' 1613 2022 408 0.798
CH3ONO Methyl nitrite 8 A' 838 644 -194 1.301
CH3ONO Methyl nitrite 15 A" 186 124 -62 1.501
CH3SSCH3 Disulfide, dimethyl 11 A 240 197 -43 1.216
CH3SSCH3 Disulfide, dimethyl 12 A 134 95 -39 1.405
CH3SSCH3 Disulfide, dimethyl 13 A 117 89 -28 1.315
CH3SSCH3 Disulfide, dimethyl 24 B 134 94 -40 1.418
C2H5NO3 Nitric acid, ethyl ester 13 A' 851 598 -253 1.422
C2H5NO3 Nitric acid, ethyl ester 14 A' 702 583 -119 1.205
C2H5NO3 Nitric acid, ethyl ester 15 A' 566 416 -150 1.360
C2H5NO3 Nitric acid, ethyl ester 16 A' 378 275 -103 1.376
C2H5NO3 Nitric acid, ethyl ester 17 A' 242 194 -48 1.248
C2H5NO3 Nitric acid, ethyl ester 24 A" 765 629 -136 1.217
C2H5NO3 Nitric acid, ethyl ester 25 A" 203 160 -43 1.268
C2H5NO3 Nitric acid, ethyl ester 26 A" 120 86 -34 1.401
C2H5NO3 Nitric acid, ethyl ester 27 A" 112 46 -66 2.454
C6H8 1,4-Cyclohexadiene 19 B1u 108 77 -31 1.401
CH2D2 methane-d2 6 B1 3013 2305 -708 1.307
CH2D2 methane-d2 8 B2 2234 3121 887 0.716
C2F2 difluoroacetylene 4 Πg 270 436 166 0.619
C4H6 Cyclobutene 10 A2 1276 1053 -223 1.212
HCCCN Cyanoacetylene 7 Π 222 318 96 0.698
C4N2 2-Butynedinitrile 9 Πu 107 170 63 0.629
C4H4 cyclobutadiene 11 B2g 531 768 237 0.692
C4H6O Cyclobutanone 12 A2 1163 939 -224 1.238
C4H6O Cyclobutanone 20 B1 63 168 105 0.375
LiOH lithium hydroxide 2 Σ 871 273 -597 3.184
LiOH lithium hydroxide 3 Π 257 30 -227 8.690
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 37 A 215 138 -77 1.561
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 288 144 0.501
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 337 -119 1.352
Si2H6 disilane 2 A1g 909 755 -154 1.203
Si2H6 disilane 4 A1u 131 76 -55 1.731
Si2H6 disilane 6 A2u 844 686 -157 1.229
Si2H6 disilane 9 Eg 625 517 -108 1.209
OCSe Carbonyl selenide 2 Σ 644 435 -209 1.479
CH3OCH2CN Methoxyacetonitrile 15 A' 243 192 -51 1.269
CH3OCH2CN Methoxyacetonitrile 19 A" 1287 1025 -262 1.255
CH3OCH2CN Methoxyacetonitrile 24 A" 113 48 -65 2.371
C3H5 Allyl radical 9 A2 549 433 -116 1.268
C3H5 Allyl radical 9 A2 549 433 -116 1.268
C3H5 Allyl radical 9 A2 549 433 -116 1.269
C3H5 Allyl radical 9 A2 549 433 -116 1.269
C3H5 Allyl radical 12 B1 518 431 -87 1.201
C3H5 Allyl radical 12 B1 518 431 -87 1.201
C3H5 Allyl radical 12 B1 518 430 -88 1.205
C3H5 Allyl radical 12 B1 518 430 -88 1.205
C2H Ethynyl radical 3 Π 372 672 300 0.553
C2H+ Ethynyl cation 3 Π 550 797 248 0.689
CH3OO methylperoxy radical 12 A" 170 67 -103 2.524
CF2 Difluoromethylene 3 B2 1114 1528 414 0.729
CF3 Trifluoromethyl radical 2 A1 701 572 -129 1.226
CF3 Trifluoromethyl radical 4 E 509 419 -90 1.215
CH2 Methylene 2 A1 963 697 -267 1.383
CH2 Methylene 2 A1 963 697 -267 1.383
CH2 Methylene 2 A1 963 697 -267 1.383
CH2 Methylene 2 A1 963 697 -267 1.383
CH2+ methylene cation 2 A1 968 773 -196 1.253
C4H9N Cyclobutylamine 36 A" 240 126 -114 1.904
SF6 Sulfur Hexafluoride 1 A1g 774 627 -146 1.233
SF6 Sulfur Hexafluoride 2 Eg 642 495 -147 1.297
SF6 Sulfur Hexafluoride 3 T1u 948 759 -188 1.248
SF6 Sulfur Hexafluoride 4 T1u 616 405 -211 1.521
SF6 Sulfur Hexafluoride 5 T2g 525 343 -182 1.529
SF6 Sulfur Hexafluoride 6 T2u 347 202 -145 1.716
CH2OH Hydroxymethyl radical 9 A 234 169 -65 1.382
HCO Formyl radical 1 A' 2434 2847 412 0.855
HCO Formyl radical 3 A' 1081 899 -182 1.202
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 901 -235 1.261
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 125 -139 2.114
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 54 -304 6.580
C6H8 1,3,5-Hexatriene, (Z)- 36 B2 243 383 140 0.634
C2H3 vinyl 7 A' 674 462 -212 1.457
OH+ hydoxyl cation 1 Σ 3113 3574 461 0.871
SiH2Cl2 dichlorosilane 1 A1 2224 1831 -393 1.215
SiH2Cl2 dichlorosilane 3 A1 527 357 -170 1.476
SiH2Cl2 dichlorosilane 4 A1 188 141 -47 1.334
SiH2Cl2 dichlorosilane 6 B1 2237 1815 -422 1.232
SiH2Cl2 dichlorosilane 7 B1 602 475 -127 1.267
SiH2Cl2 dichlorosilane 8 B2 876 714 -162 1.227
SiH2Cl2 dichlorosilane 9 B2 590 370 -220 1.593
CHOCHCHCH3 2-Butenal 25 A" 295 228 -67 1.295
CHOCHCHCH3 2-Butenal 26 A" 173 115 -58 1.499
CHOCHCHCH3 2-Butenal 27 A" 122 68 -54 1.794
SeO2 Selenium dioxide 1 A1 922 636 -286 1.451
SeO2 Selenium dioxide 2 A1 373 278 -94 1.338
SeO2 Selenium dioxide 3 B2 966 672 -294 1.437
SO2 Sulfur dioxide 1 A1 1151 779 -372 1.477
SO2 Sulfur dioxide 2 A1 518 399 -119 1.298
SO2 Sulfur dioxide 3 B2 1362 873 -489 1.561
SO3 Sulfur trioxide 1 A1' 1065 753 -312 1.413
SO3 Sulfur trioxide 2 A2" 498 410 -88 1.214
SO3 Sulfur trioxide 3 E' 1391 1044 -347 1.332
SO3 Sulfur trioxide 4 E' 530 391 -139 1.355
SeS- selenium monosulfide anion 1 Σ 469 226 -243 2.073
AlCl3 Aluminum trichloride 1 A1' 375 269 -106 1.395
AlCl3 Aluminum trichloride 3 E' 595 378 -217 1.574
AlCl3 Aluminum trichloride 4 E' 150 113 -37 1.327
C2Cl2+ dichloroacetylene cation 4 Πg 318 528 211 0.601
ClFO3 Perchloryl fluoride 3 A1 549 345 -204 1.589
ClFO3 Perchloryl fluoride 4 E 1315 1014 -301 1.297
ClFO3 Perchloryl fluoride 5 E 589 407 -182 1.448
ClFO3 Perchloryl fluoride 6 E 405 283 -122 1.433
SiO2 silicon dioxide 2 Σu 1416 1094 -323 1.295
SiO2 silicon dioxide 3 Πu 273 192 -81 1.422
PF5 Phosphorus pentafluoride 4 A2" 575 399 -176 1.440
PF5 Phosphorus pentafluoride 5 E' 1024 846 -178 1.210
PF5 Phosphorus pentafluoride 6 E' 533 384 -149 1.389
PF5 Phosphorus pentafluoride 8 E" 520 364 -156 1.430
HF+ hydrogen fluoride cation 1 Σ 2913 3374 461 0.863
NH3 Ammonia 2 A1 950 1362 412 0.698
H2SO4 Sulfuric acid 3 A 1136 885 -251 1.284
H2SO4 Sulfuric acid 5 A 548 405 -143 1.353
H2SO4 Sulfuric acid 6 A 422 307 -115 1.375
H2SO4 Sulfuric acid 7 A 379 242 -137 1.565
H2SO4 Sulfuric acid 10 B 1452 1092 -360 1.329
H2SO4 Sulfuric acid 11 B 1157 908 -249 1.275
H2SO4 Sulfuric acid 13 B 558 403 -155 1.385
H2SO4 Sulfuric acid 14 B 506 330 -176 1.534
H2SO4 Sulfuric acid 15 B 288 198 -89 1.451
MgH2 magnesium dihydride 2 Σu 1572 2053 482 0.766
MgH2 magnesium dihydride 3 Πu 440 313 -127 1.405
HNO3 Nitric acid 6 A' 647 488 -159 1.326
HNO3 Nitric acid 7 A' 579 380 -199 1.522
SOCl2 thionyl chloride 1 A' 1251 746 -505 1.677
SOCl2 thionyl chloride 4 A' 194 144 -50 1.349
PCl3 Phosphorus trichloride 2 A1 252 186 -66 1.353
PCl3 Phosphorus trichloride 4 E 198 136 -62 1.456
H2O+ water cation 1 A1 3213 3669 456 0.876
O2 Oxygen diatomic 1 Σg 1580 2047 467 0.772
O2+ diatomic oxygen cation 1 Σg 1906 2336 430 0.816
HNO2 Nitrous acid 6 A" 543 418 -125 1.298
HN3 hydrogen azide 5 A' 534 425 -109 1.256
HN3 hydrogen azide 6 A" 607 446 -161 1.362
H2S Hydrogen sulfide 1 A1 2615 1770 -845 1.477
H2S Hydrogen sulfide 3 B2 2626 1765 -861 1.488
H2S+ Hydrogen sulfide cation 1 A1 2496 1694 -802 1.473
H2Se Hydrogen selenide 1 A1 2345 1563 -782 1.500
H2Se Hydrogen selenide 3 B2 2358 1569 -789 1.503
H2Se+ Hydrogen selenide cation 1 A1 2267 1692 -575 1.340
H2Se+ Hydrogen selenide cation 2 A1 1017 805 -212 1.263
MgF2 Magnesium fluoride 1 Σg 540 913 373 0.591
MgF2 Magnesium fluoride 2 Σu 825 1436 611 0.575
MgF2 Magnesium fluoride 3 Πu 165 -162 -327 -1.020
F2SO Thionyl Fluoride 1 A' 1335 771 -564 1.732
F2SO Thionyl Fluoride 3 A' 530 361 -170 1.470
F2SO Thionyl Fluoride 4 A' 378 246 -131 1.533
F2SO Thionyl Fluoride 6 A" 393 287 -105 1.367
GaF3 Gallium trifluoride 2 A2" 202 83 -119 2.448
GaF3 Gallium trifluoride 3 E' 745 1130 385 0.660
GaF3 Gallium trifluoride 4 E' 192 102 -90 1.878
PF3 Phosphorus trifluoride 2 A1 487 326 -161 1.494
PF3 Phosphorus trifluoride 4 E 344 245 -99 1.405
SF4 Sulfur tetrafluoride 4 A1 228 71 -157 3.222
SiF4 Silicon tetrafluoride 4 T2 389 303 -86 1.282
AlF3 Aluminum trifluoride 2 A2" 297 165 -132 1.802
AlF3 Aluminum trifluoride 2 A2" 297 165 -132 1.802
AlF3 Aluminum trifluoride 2 A2" 297 165 -132 1.804
AlF3 Aluminum trifluoride 2 A2" 297 165 -132 1.804
AlF3 Aluminum trifluoride 4 E' 263 205 -58 1.285
AlF3 Aluminum trifluoride 4 E' 263 205 -58 1.285
AlF3 Aluminum trifluoride 4 E' 263 205 -58 1.284
AlF3 Aluminum trifluoride 4 E' 263 205 -58 1.284
AlH3 aluminum trihydride 2 A2" 698 472 -226 1.478
AlH3 aluminum trihydride 4 E' 783 615 -169 1.274
HSO3F Fluorosulfonic acid 2 A 1486 1066 -420 1.394
HSO3F Fluorosulfonic acid 3 A 1243 938 -305 1.326
HSO3F Fluorosulfonic acid 4 A 1150 876 -274 1.312
HSO3F Fluorosulfonic acid 5 A 896 744 -152 1.205
HSO3F Fluorosulfonic acid 6 A 823 626 -197 1.315
HSO3F Fluorosulfonic acid 7 A 562 396 -166 1.419
HSO3F Fluorosulfonic acid 8 A 551 375 -176 1.470
HSO3F Fluorosulfonic acid 9 A 518 344 -174 1.507
HSO3F Fluorosulfonic acid 10 A 409 259 -150 1.579
HSO3F Fluorosulfonic acid 11 A 390 226 -164 1.729
HSO3F Fluorosulfonic acid 12 A 266 199 -67 1.334
LiF lithium fluoride 1 Σ 911 163 -747 5.571
FNO3 Fluorine nitrate 4 A' 804 659 -145 1.220
FNO3 Fluorine nitrate 5 A' 633 517 -116 1.226
FNO3 Fluorine nitrate 6 A' 455 340 -115 1.336
FNO3 Fluorine nitrate 7 A' 303 212 -91 1.427
FNO3 Fluorine nitrate 9 A" 152 80 -72 1.903
SO2Cl2 Sulfuryl chloride 1 A1 1205 749 -456 1.609
SO2Cl2 Sulfuryl chloride 4 A1 218 148 -70 1.475
SO2Cl2 Sulfuryl chloride 5 A2 282 227 -55 1.241
SO2Cl2 Sulfuryl chloride 8 B2 1434 981 -453 1.462
SO2Cl2 Sulfuryl chloride 9 B2 362 297 -65 1.220
PH3 Phosphine 1 A1 2323 1507 -816 1.542
PH3 Phosphine 3 E 2328 1564 -764 1.488
N2O Nitrous oxide 3 Π 589 477 -112 1.235
S2Cl2 Disulfur dichloride 3 A 202 157 -45 1.284
S2Cl2 Disulfur dichloride 6 B 244 185 -59 1.321
SiHCl3 Trichlorosilane 1 A1 2261 1792 -469 1.262
SiHCl3 Trichlorosilane 2 A1 499 333 -166 1.501
SiHCl3 Trichlorosilane 3 A1 254 177 -77 1.433
SiHCl3 Trichlorosilane 4 E 811 658 -153 1.232
SiHCl3 Trichlorosilane 5 E 600 370 -230 1.623
SiHCl3 Trichlorosilane 6 E 176 127 -49 1.389
Cl3PO Phosphoryl chloride 1 A1 1322 1051 -271 1.258
Cl3PO Phosphoryl chloride 3 A1 266 190 -76 1.401
Cl3PO Phosphoryl chloride 5 E 333 270 -63 1.234
Cl3PO Phosphoryl chloride 6 E 187 128 -59 1.461
SiCl4 Silane, tetrachloro- 1 A1 424 269 -155 1.578
SiCl4 Silane, tetrachloro- 2 E 150 102 -48 1.468
SiCl4 Silane, tetrachloro- 3 T2 621 377 -244 1.646
SiCl4 Silane, tetrachloro- 4 T2 221 152 -69 1.452
PCl5 Phosphorus pentachloride 4 A2" 299 222 -77 1.344
PCl5 Phosphorus pentachloride 6 E' 273 204 -69 1.337
PCl5 Phosphorus pentachloride 7 E' 100 68 -32 1.461
PCl5 Phosphorus pentachloride 8 E" 261 189 -72 1.381
O3 Ozone 1 A1 1110 1551 441 0.716
O3 Ozone 3 B2 1042 1558 516 0.669
BN boron nitride 1 Σ 1520 1977 457 0.769
NO- nitric oxide anion 1 Σ 1363 1898 535 0.718
NO2 Nitrogen dioxide 2 A1 750 555 -195 1.351
NO2 Nitrogen dioxide 3 B2 1618 2055 437 0.787
BBr3 Boron tribromide 1 A1' 279 221 -58 1.262
BBr3 Boron tribromide 2 A2" 377 258 -119 1.461
BBr3 Boron tribromide 4 E' 151 -26 -176 -5.896
S8 Octasulfur 3 B1 411 595 184 0.691
S8 Octasulfur 4 B2 243 184 -59 1.321
S8 Octasulfur 8 E2 152 113 -39 1.348
S8 Octasulfur 9 E2 56 84 28 0.665
S8 Octasulfur 11 E3 248 183 -65 1.356
SCl2 Sulfur dichloride 2 A1 208 165 -43 1.264
SCl2 Sulfur dichloride 2 A1 208 165 -43 1.264
SCl2 Sulfur dichloride 2 A1 208 165 -43 1.264
SCl2 Sulfur dichloride 2 A1 208 165 -43 1.264
Al2H6 dialane 9 B1u 630 340 -290 1.853
Al2H6 dialane 13 B2u 835 1522 687 0.548
Al2H6 dialane 16 B3u 1917 4027 2111 0.476
Al2H6 dialane 18 B3u 705 1061 356 0.665
MgS magnesium sulfide 1 Σ 529 964 435 0.549
NS Mononitrogen monosulfide 1 Σ 1219 993 -225 1.227
C3 carbon trimer 3 Πu 63 385 322 0.165
C3 carbon trimer 3 Πu 63 385 322 0.165
C3 carbon trimer 3 Πu 63 400 336 0.159
C3 carbon trimer 3 Πu 63 400 336 0.159
C5H5- cylopentadienyl anion 2 A1' 983 1404 421 0.700
LiO lithium oxide 1 Σ 815 275 -540 2.963
PO2 Phosphorus dioxide 1 A1 1076 870 -206 1.237
PO2 Phosphorus dioxide 2 A1 397 318 -79 1.249
PO2 Phosphorus dioxide 3 B2 1328 1021 -307 1.300
C4 Carbon tetramer 3 Σu 1549 2044 495 0.758
C4 Carbon tetramer 4 Πg 323 488 165 0.662
C4 Carbon tetramer 5 Πu 160 269 109 0.595
P2 Phosphorus diatomic 1 Σg 781 541 -240 1.443
P2 Phosphorus diatomic 1 Σg 781 541 -240 1.443
P2 Phosphorus diatomic 1 Σg 781 541 -240 1.443
P2 Phosphorus diatomic 1 Σg 781 541 -240 1.443
P4 Phosphorus tetramer 2 E 361 298 -63 1.212
Se2 Selenium diatomic 1 Σg 385 225 -160 1.711
AsP Arsenic monophosphide 1 Σ 604 495 -109 1.221
PS+ phosphorus monosulfide cation 1 Σ 845 687 -157 1.229
Si2 Silicon diatomic 1 Σg 511 412 -99 1.240
SeO Selenium monoxide 1 Σ 915 683 -232 1.339
BH3 boron trihydride 2 A2" 1148 840 -308 1.366
BH3 boron trihydride 2 A2" 1148 840 -308 1.366
BH3 boron trihydride 4 E' 1197 756 -441 1.583
BH3 boron trihydride 4 E' 1197 756 -441 1.583
P2H4 H2PPH2 1 A 2296 1570 -726 1.462
P2H4 H2PPH2 2 A 2281 1522 -759 1.499
P2H4 H2PPH2 8 B 2296 1571 -725 1.462
P2H4 H2PPH2 9 B 2281 1497 -784 1.524
P2H4 H2PPH2 11 B 878 659 -219 1.332
P2H4 H2PPH2 12 B 636 508 -128 1.253
GaCl3 Gallium trichloride 1 A1' 382 307 -75 1.245
GaCl3 Gallium trichloride 2 A2" 143 99 -44 1.441
GaCl3 Gallium trichloride 4 E' 131 103 -28 1.275
H2S2 HSSH 1 A 2556 1581 -975 1.617
H2S2 HSSH 4 A 417 345 -72 1.209
H2S2 HSSH 5 B 2559 1583 -975 1.616
SiH3Cl chlorosilane 3 A1 551 374 -177 1.474
SiH3Cl chlorosilane 6 E 664 548 -116 1.212
F3PO Phosphoryl fluoride 1 A1 1417 1002 -415 1.414
F3PO Phosphoryl fluoride 2 A1 873 703 -170 1.241
F3PO Phosphoryl fluoride 3 A1 472 310 -162 1.523
F3PO Phosphoryl fluoride 4 E 991 780 -211 1.271
F3PO Phosphoryl fluoride 5 E 482 324 -158 1.488
F3PO Phosphoryl fluoride 6 E 336 207 -129 1.620
AlFCl2 Aluminum dichloride fluoride 2 A1 450 307 -143 1.464
AlFCl2 Aluminum dichloride fluoride 3 A1 150 115 -35 1.304
AlFCl2 Aluminum dichloride fluoride 4 B1 220 173 -47 1.274
AlFCl2 Aluminum dichloride fluoride 5 B2 610 416 -194 1.467
AlFCl2 Aluminum dichloride fluoride 6 B2 200 156 -44 1.284
HOBr Hypobromous acid 3 A' 620 916 296 0.677
HOBr Hypobromous acid 3 A' 620 916 296 0.677
HOBr Hypobromous acid 3 A' 620 916 296 0.677
HOBr Hypobromous acid 3 A' 620 916 296 0.677
D2S Hydrogen sulfide-d2 1 A1 1896 1269 -627 1.494
D2S Hydrogen sulfide-d2 3 B2 1999 1269 -730 1.576
SiCl2 Dichlorosilylene 1 A1 522 377 -145 1.383
SiCl2 Dichlorosilylene 3 B2 509 361 -149 1.412
GaH Gallium monohydride 1 Σ 1605 2089 484 0.768
GaH3 Gallium trihydride 2 A2" 721 537 -184 1.343
GaH3 Gallium trihydride 4 E' 758 542 -216 1.399
BeH beryllium monohydride 1 Σ 2061 2611 549 0.790
BeH beryllium monohydride 1 Σ 2061 2611 549 0.790
BeH beryllium monohydride 1 Σ 2061 2611 549 0.790
BeS beryllium sulfide 1 Σ 998 824 -174 1.211
PH2 Phosphino radical 1 A1 2310 1531 -779 1.509
PH2 Phosphino radical 2 A1 1102 911 -191 1.209
NH2+ Amino cation 1 A1 3044 3491 447 0.872
NH+ imidogen cation 1 Σ 2922 3441 519 0.849
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 346 -77 1.223
SF5Cl sulfur chloropentafluoride 1 A1 855 695 -160 1.230
SF5Cl sulfur chloropentafluoride 2 A1 707 581 -126 1.216
SF5Cl sulfur chloropentafluoride 3 A1 602 410 -192 1.469
SF5Cl sulfur chloropentafluoride 5 B1 625 346 -279 1.804
SF5Cl sulfur chloropentafluoride 7 B2 505 231 -274 2.186
SF5Cl sulfur chloropentafluoride 9 E 579 399 -180 1.450
SF5Cl sulfur chloropentafluoride 10 E 441 329 -112 1.341
SF5Cl sulfur chloropentafluoride 11 E 397 188 -209 2.108
AlF2Cl Aluminum chloride difluoride 2 A1 500 372 -128 1.345
AlF2Cl Aluminum chloride difluoride 3 A1 250 203 -47 1.233
AlF2Cl Aluminum chloride difluoride 4 B1 260 174 -86 1.494
AlF2Cl Aluminum chloride difluoride 6 B2 200 127 -73 1.573
HPO HPO 1 A' 2095 1507 -588 1.390
HPO HPO 2 A' 1188 959 -229 1.238
SO Sulfur monoxide 1 Σ 1151 888 -263 1.296
SO Sulfur monoxide 1 Σ 1151 888 -263 1.296
SH Mercapto radical 1 Σ 2696 1703 -993 1.583
SiCl Clorosilylidyne 1 Σ 536 427 -108 1.253
PH- phosphorus monohydride anion 1 Σ 2230 1602 -628 1.392
PH phosphorus monohydride 1 Σ 2364 1567 -797 1.509
PH+ phosphorus monohydride cation 1 Σ 2300 1719 -581 1.338
AlH+ aluminum monohydride cation 1 Σ 1620 947 -673 1.711
ZnH2 Zinc hydride 3 Πu 633 465 -167 1.359
HNO Nitrosyl hydride 1 A' 2684 3351 667 0.801
HNO Nitrosyl hydride 2 A' 1565 1999 434 0.783
MgH magnesium monohydride 1 Σ 1493 2012 519 0.742
CaH Calcium monohydride 1 Σ 1298 697 -601 1.863
AlH2 aluminum dihydride 1 A1 1770 3949 2179 0.448
AlH2 aluminum dihydride 2 A1 760 1101 341 0.690
AlH2 aluminum dihydride 3 B2 1807 1261 -545 1.432
HS2 Thiosulfeno radical 1 A' 2688 1580 -1108 1.701
HS2 Thiosulfeno radical 3 A' 596 478 -118 1.247
MgF Magnesium monofluoride 1 Σ 712 1228 516 0.580
MgCl magnesium monochloride 1 Σ 462 877 415 0.527
CSe Carbon monoselenide 1 Σ 1035 667 -368 1.553
ClOO chloroperoxy radical 2 A' 414 745 331 0.556
ClOO chloroperoxy radical 3 A' 201 420 218 0.480
Cl3- trichloride anion 1 Σg 225 327 102 0.688
SiCl3 trichlorosilyl radical 1 A1 470 315 -155 1.492
SiCl3 trichlorosilyl radical 3 E 582 388 -194 1.500
BBr Boron monobromide 1 Σ 684 504 -180 1.358
SSO Disulfur monoxide 1 A' 1166 816 -350 1.429
SSO Disulfur monoxide 3 A' 380 298 -82 1.276
H2OH2O water dimer 7 A' 143 330 187 0.434
H2OH2O water dimer 11 A" 108 184 76 0.587
H2POH Phosphinous acid 2 A' 2305 1521 -784 1.516
H2POH Phosphinous acid 7 A" 2278 1562 -716 1.458
H2POH Phosphinous acid 9 A" 375 173 -202 2.163
Mg2 Magnesium diatomic 1 Σg 51 455 404 0.112
Mg2 Magnesium diatomic 1 Σg 51 455 404 0.112
Mg2 Magnesium diatomic 1 Σg 51 455 404 0.112
Mg2 Magnesium diatomic 1 Σg 51 455 404 0.112
Al2 Aluminum diatomic 1 Σg 286 458 172 0.624
ZnCH3 Zinc monomethyl 6 E 315 518 203 0.608
CH2SiH2 silaethylene 2 A1 2219 1843 -376 1.204
CH2SiH2 silaethylene 10 B2 2239 1837 -402 1.219
ZnCH2 Zinc methylene 6 B2 544 429 -115 1.268
ONONO Nitrosyl nitrite 5 A2 210 155 -55 1.355