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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 HF/6-31G*
Calculated values were scaled by 0.8985.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.662
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.662
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.662
CH3CONH2 Acetamide 20 A 259 201 -58 1.288
CH3CONH2 Acetamide 20 A 259 201 -58 1.288
CH3CONH2 Acetamide 20 A 259 205 -53 1.260
CH3CONH2 Acetamide 20 A 259 201 -58 1.288
CH3CONH2 Acetamide 20 A 259 201 -58 1.288
CH3CONH2 Acetamide 20 A 259 205 -53 1.260
CH3CONH2 Acetamide 20 A 259 201 -58 1.288
CH3CONH2 Acetamide 20 A 259 201 -58 1.288
CH3CONH2 Acetamide 20 A 259 205 -53 1.260
CH3OH Methyl alcohol 12 A" 200 313 113 0.639
CH3OH Methyl alcohol 12 A" 200 313 113 0.639
CH3OH Methyl alcohol 12 A" 200 313 113 0.639
CH3OH Methyl alcohol 12 A" 200 313 113 0.639
CH3OH Methyl alcohol 12 A" 200 313 113 0.639
CH3OH Methyl alcohol 12 A" 200 313 113 0.639
CH3OH Methyl alcohol 12 A" 200 313 113 0.639
CH3OH Methyl alcohol 12 A" 200 313 113 0.639
CH3OH Methyl alcohol 12 A" 200 313 113 0.639
CH3OH Methyl alcohol 12 A" 200 313 113 0.639
CH3OH Methyl alcohol 12 A" 200 313 113 0.639
CH3OH Methyl alcohol 12 A" 200 313 113 0.639
CH3OH Methyl alcohol 12 A" 200 313 113 0.639
CH3OH Methyl alcohol 12 A" 200 313 113 0.639
CH3OH Methyl alcohol 12 A" 200 313 113 0.639
CH3OH Methyl alcohol 12 A" 200 313 113 0.639
CH3COCH3 Acetone 12 A2 77 48 -29 1.596
CH3COCH3 Acetone 12 A2 77 48 -29 1.596
CH3COCH3 Acetone 12 A2 77 46 -31 1.684
CH3COCH3 Acetone 12 A2 77 48 -29 1.596
CH3COCH3 Acetone 12 A2 77 48 -29 1.596
CH3COCH3 Acetone 12 A2 77 46 -31 1.684
CH3COCH3 Acetone 12 A2 77 48 -29 1.596
CH3COCH3 Acetone 12 A2 77 48 -29 1.596
CH3COCH3 Acetone 12 A2 77 46 -31 1.684
C2H6O2S Dimethyl sulfone 20 B1 262 211 -51 1.240
C2H6O2S Dimethyl sulfone 20 B1 262 211 -51 1.240
C2H6O2S Dimethyl sulfone 20 B1 262 211 -51 1.239
C2H6O2S Dimethyl sulfone 20 B1 262 211 -51 1.240
C2H6O2S Dimethyl sulfone 20 B1 262 211 -51 1.240
C2H6O2S Dimethyl sulfone 20 B1 262 211 -51 1.239
C2H6O2S Dimethyl sulfone 20 B1 262 211 -51 1.240
C2H6O2S Dimethyl sulfone 20 B1 262 211 -51 1.240
C2H6O2S Dimethyl sulfone 20 B1 262 211 -51 1.239
C2H4+ Ethylene cation 4 Au 84 371 287 0.227
C2H5Br Ethyl bromide 4 A' 1451 2944 1493 0.493
C2H5Br Ethyl bromide 4 A' 1451 2944 1493 0.493
C2H5Br Ethyl bromide 4 A' 1451 2944 1493 0.493
C2H5Br Ethyl bromide 5 A' 1451 2884 1433 0.503
C2H5Br Ethyl bromide 5 A' 1451 2884 1433 0.503
C2H5Br Ethyl bromide 5 A' 1451 2884 1433 0.503
C2H5Br Ethyl bromide 6 A' 1386 2884 1498 0.481
C2H5Br Ethyl bromide 6 A' 1386 2884 1498 0.481
C2H5Br Ethyl bromide 6 A' 1386 2884 1498 0.481
C2H5Br Ethyl bromide 8 A' 1061 1475 414 0.719
C2H5Br Ethyl bromide 8 A' 1061 1475 414 0.719
C2H5Br Ethyl bromide 8 A' 1061 1475 414 0.719
C2H5Br Ethyl bromide 9 A' 964 1471 507 0.655
C2H5Br Ethyl bromide 9 A' 964 1471 507 0.655
C2H5Br Ethyl bromide 9 A' 964 1471 507 0.655
C2H5Br Ethyl bromide 10 A' 583 1471 888 0.396
C2H5Br Ethyl bromide 10 A' 583 1471 888 0.396
C2H5Br Ethyl bromide 10 A' 583 1471 888 0.396
C2H5Br Ethyl bromide 11 A' 290 1406 1116 0.206
C2H5Br Ethyl bromide 11 A' 290 1406 1116 0.206
C2H5Br Ethyl bromide 11 A' 290 1406 1116 0.206
CH3CH2SH ethanethiol 4 A' 2580 2125 -455 1.214
CH3CH2SH ethanethiol 4 A' 2580 2125 -455 1.214
CH3CH2SH ethanethiol 4 A' 2580 2125 -455 1.214
CH3CH2SH ethanethiol 4 A' 2580 2125 -455 1.214
CH3CH2SH ethanethiol 12 A' 660 547 -113 1.207
CH3CH2SH ethanethiol 12 A' 660 547 -113 1.207
CH3CH2SH ethanethiol 12 A' 660 547 -113 1.207
CH3CH2SH ethanethiol 12 A' 660 547 -113 1.207
CH3CH2SH ethanethiol 13 A' 332 273 -59 1.215
CH3CH2SH ethanethiol 13 A' 332 273 -59 1.215
CH3CH2SH ethanethiol 13 A' 332 273 -59 1.215
CH3CH2SH ethanethiol 13 A' 332 273 -59 1.215
CHONH2 formamide 12 A" 289 97 -191 2.967
CHONH2 formamide 12 A" 289 97 -191 2.967
CHONH2 formamide 12 A" 289 98 -191 2.954
CHONH2 formamide 12 A" 289 98 -191 2.942
CHONH2 formamide 12 A" 289 97 -191 2.967
CHONH2 formamide 12 A" 289 97 -191 2.967
CHONH2 formamide 12 A" 289 98 -191 2.954
CHONH2 formamide 12 A" 289 98 -191 2.942
CHONH2 formamide 12 A" 289 97 -191 2.967
CHONH2 formamide 12 A" 289 97 -191 2.967
CHONH2 formamide 12 A" 289 98 -191 2.954
CHONH2 formamide 12 A" 289 98 -191 2.942
CHONH2 formamide 12 A" 289 97 -191 2.967
CHONH2 formamide 12 A" 289 97 -191 2.967
CHONH2 formamide 12 A" 289 98 -191 2.954
CHONH2 formamide 12 A" 289 98 -191 2.942
CH3COCl Acetyl Chloride 15 A" 166 136 -30 1.218
CH3COCl Acetyl Chloride 15 A" 166 136 -30 1.218
CH3COCl Acetyl Chloride 15 A" 166 137 -29 1.214
CH3COCl Acetyl Chloride 15 A" 166 136 -30 1.218
CH3COCl Acetyl Chloride 15 A" 166 136 -30 1.218
CH3COCl Acetyl Chloride 15 A" 166 137 -29 1.214
CH3COCl Acetyl Chloride 15 A" 166 136 -30 1.218
CH3COCl Acetyl Chloride 15 A" 166 136 -30 1.218
CH3COCl Acetyl Chloride 15 A" 166 137 -29 1.214
CBr2F2 Methane, dibromodifluoro- 3 A1 140 330 190 0.424
C3F8 perfluoropropane 13 A2 276 219 -57 1.262
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.208
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.208
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.208
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.208
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.208
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.208
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.208
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.208
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.208
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 62 -13 1.215
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 62 -13 1.215
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 62 -13 1.215
CH3COCH2CH3 2-Butanone 33 A" 87 28 -59 3.163
CH3COCH2CH3 2-Butanone 33 A" 87 28 -59 3.163
CH3COCH2CH3 2-Butanone 33 A" 87 28 -59 3.122
CH3COCH2CH3 2-Butanone 33 A" 87 28 -59 3.163
CH3COCH2CH3 2-Butanone 33 A" 87 28 -59 3.163
CH3COCH2CH3 2-Butanone 33 A" 87 28 -59 3.122
CH3COCH2CH3 2-Butanone 33 A" 87 28 -59 3.163
CH3COCH2CH3 2-Butanone 33 A" 87 28 -59 3.163
CH3COCH2CH3 2-Butanone 33 A" 87 28 -59 3.122
CH3COOCH3 methyl acetate 27 A" 110 84 -26 1.302
CH3COOCH3 methyl acetate 27 A" 110 84 -26 1.302
CH3COOCH3 methyl acetate 27 A" 110 83 -27 1.317
CH3COOCH3 methyl acetate 27 A" 110 84 -26 1.302
CH3COOCH3 methyl acetate 27 A" 110 84 -26 1.302
CH3COOCH3 methyl acetate 27 A" 110 83 -27 1.317
CH3COOCH3 methyl acetate 27 A" 110 84 -26 1.302
CH3COOCH3 methyl acetate 27 A" 110 84 -26 1.302
CH3COOCH3 methyl acetate 27 A" 110 83 -27 1.317
C6H4O2 parabenzoquinone 30 B3u 109 88 -20 1.228
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.719
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.720
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.720
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.719
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.720
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.720
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.719
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.720
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.720
C5H12 Pentane 23 A2 131 102 -29 1.282
C5H12 Pentane 23 A2 131 102 -29 1.282
C5H12 Pentane 23 A2 131 102 -29 1.288
C5H12 Pentane 23 A2 131 102 -29 1.282
C5H12 Pentane 23 A2 131 102 -29 1.282
C5H12 Pentane 23 A2 131 102 -29 1.288
C5H12 Pentane 23 A2 131 102 -29 1.282
C5H12 Pentane 23 A2 131 102 -29 1.282
C5H12 Pentane 23 A2 131 102 -29 1.288
C4H8O Furan, tetrahydro- 17 A 286 235 -51 1.216
C4H8O Furan, tetrahydro- 17 A 286 235 -51 1.216
C4H8O Furan, tetrahydro- 17 A 286 235 -51 1.215
C4H8O Furan, tetrahydro- 17 A 286 235 -51 1.216
C4H8O Furan, tetrahydro- 17 A 286 235 -51 1.216
C4H8O Furan, tetrahydro- 17 A 286 235 -51 1.215
C4H8O Furan, tetrahydro- 17 A 286 235 -51 1.216
C4H8O Furan, tetrahydro- 17 A 286 235 -51 1.216
C4H8O Furan, tetrahydro- 17 A 286 235 -51 1.215
C4H8O Furan, tetrahydro- 33 B 137 63 -74 2.159
C4H8O Furan, tetrahydro- 33 B 137 63 -74 2.159
C4H8O Furan, tetrahydro- 33 B 137 63 -74 2.159
C4H8S Thiophene, tetrahydro- 3 A 2922 1351 -1571 2.162
C4H8S Thiophene, tetrahydro- 4 A 2862 1307 -1555 2.190
C4H8S Thiophene, tetrahydro- 6 A 1441 1008 -433 1.430
C4H8S Thiophene, tetrahydro- 7 A 1321 854 -467 1.546
C4H8S Thiophene, tetrahydro- 8 A 1276 674 -602 1.893
C4H8S Thiophene, tetrahydro- 9 A 1213 265 -948 4.569
C4H8S Thiophene, tetrahydro- 10 A 1131 2935 1804 0.385
C4H8S Thiophene, tetrahydro- 11 A 1023 1468 445 0.697
C4H8S Thiophene, tetrahydro- 12 A 888 1276 388 0.696
C4H8S Thiophene, tetrahydro- 13 A 829 1216 387 0.682
C4H8S Thiophene, tetrahydro- 16 A 472 677 205 0.697
C4H8S Thiophene, tetrahydro- 17 A 290 501 211 0.578
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 160 -33 1.203
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 160 -33 1.203
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 160 -33 1.203
C4H8O2 1,4-Dioxane 19 Au 288 239 -49 1.207
C4H8O2 1,4-Dioxane 19 Au 288 239 -49 1.207
C4H8O2 1,4-Dioxane 19 Au 288 238 -50 1.208
C4H8O2 1,4-Dioxane 19 Au 288 239 -49 1.207
C4H8O2 1,4-Dioxane 19 Au 288 239 -49 1.207
C4H8O2 1,4-Dioxane 19 Au 288 238 -50 1.208
C4H8O2 1,4-Dioxane 19 Au 288 239 -49 1.207
C4H8O2 1,4-Dioxane 19 Au 288 239 -49 1.207
C4H8O2 1,4-Dioxane 19 Au 288 238 -50 1.208
C5H8 Cyclopentene 18 A' 254 135 -119 1.882
C5H8 Cyclopentene 18 A' 254 163 -91 1.562
C5H8 Cyclopentene 18 A' 254 135 -119 1.882
C5H8 Cyclopentene 18 A' 254 135 -119 1.882
C5H8 Cyclopentene 18 A' 254 163 -91 1.562
C5H8 Cyclopentene 18 A' 254 135 -119 1.882
C5H8 Cyclopentene 18 A' 254 135 -119 1.882
C5H8 Cyclopentene 18 A' 254 163 -91 1.562
C5H8 Cyclopentene 18 A' 254 135 -119 1.882
C5H8 Cyclopentene 18 A' 254 135 -119 1.882
C5H8 Cyclopentene 18 A' 254 163 -91 1.562
C5H8 Cyclopentene 18 A' 254 135 -119 1.882
C5H8 Cyclopentene 29 A" 1082 867 -215 1.248
C5H8 Cyclopentene 29 A" 1082 867 -215 1.248
C5H8 Cyclopentene 29 A" 1082 867 -215 1.248
C5H8 Cyclopentene 29 A" 1082 867 -215 1.248
C2H3N3 1H-1,2,4-Triazole 18 A" 640 527 -113 1.215
C2H3N3 1H-1,2,4-Triazole 18 A" 640 527 -113 1.215
C2H3N3 1H-1,2,4-Triazole 18 A" 640 526 -114 1.216
C2H3N3 1H-1,2,4-Triazole 18 A" 640 527 -113 1.215
C2H3N3 1H-1,2,4-Triazole 18 A" 640 527 -113 1.215
C2H3N3 1H-1,2,4-Triazole 18 A" 640 526 -114 1.216
C2H3N3 1H-1,2,4-Triazole 18 A" 640 527 -113 1.215
C2H3N3 1H-1,2,4-Triazole 18 A" 640 527 -113 1.215
C2H3N3 1H-1,2,4-Triazole 18 A" 640 526 -114 1.216
C2H2N4 sym-tetrazine 18 B3u 254 368 114 0.691
NH2CN cyanamide 5 A' 408 620 212 0.658
NH2CN cyanamide 5 A' 408 620 212 0.658
NH2CN cyanamide 5 A' 408 620 212 0.658
NH2CN cyanamide 5 A' 408 620 212 0.658
NH2CN cyanamide 5 A' 408 620 212 0.658
NH2CN cyanamide 5 A' 408 620 212 0.658
NH2CN cyanamide 5 A' 408 620 212 0.658
NH2CN cyanamide 5 A' 408 620 212 0.658
NH2CN cyanamide 5 A' 408 620 212 0.658
C4H6O2 2,3-Butanedione 21 Bg 240 123 -117 1.956
C4H6O2 2,3-Butanedione 21 Bg 240 123 -117 1.956
C4H6O2 2,3-Butanedione 21 Bg 240 123 -117 1.956
C4H6O2 2,3-Butanedione 21 Bg 240 123 -117 1.956
C6H4 Benzyne 24 B2 472 284 -188 1.663
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C2H3NO3 Oxamic acid 15 A' 328 266 -62 1.231
C2H3NO3 Oxamic acid 15 A' 328 266 -62 1.231
C2H3NO3 Oxamic acid 15 A' 328 266 -62 1.231
C2H3NO3 Oxamic acid 15 A' 328 266 -62 1.231
C2H3NO3 Oxamic acid 17 A" 815 642 -173 1.270
C2H3NO3 Oxamic acid 17 A" 815 642 -173 1.270
C2H3NO3 Oxamic acid 17 A" 815 642 -173 1.270
C2H3NO3 Oxamic acid 17 A" 815 642 -173 1.270
C2H3NO3 Oxamic acid 18 A" 745 588 -157 1.267
C2H3NO3 Oxamic acid 18 A" 745 588 -157 1.267
C2H3NO3 Oxamic acid 18 A" 745 588 -157 1.267
C2H3NO3 Oxamic acid 18 A" 745 588 -157 1.267
C2H3NO3 Oxamic acid 21 A" 162 48 -114 3.409
C2H3NO3 Oxamic acid 21 A" 162 48 -114 3.409
C2H3NO3 Oxamic acid 21 A" 162 48 -114 3.409
C2H3NO3 Oxamic acid 21 A" 162 48 -114 3.409
HCNO fulminic acid 5 Π 224 557 333 0.403
C3H6O Oxetane 12 A2 986 815 -171 1.210
C3H6O Oxetane 12 A2 986 815 -171 1.210
C3H6O Oxetane 12 A2 986 815 -171 1.210
C3H6O Oxetane 12 A2 986 815 -171 1.210
C3H6O Oxetane 12 A2 986 815 -171 1.210
C3H6O Oxetane 12 A2 986 815 -171 1.210
C3H6O Oxetane 12 A2 986 815 -171 1.210
C3H6O Oxetane 12 A2 986 815 -171 1.210
C3H6O Oxetane 12 A2 986 815 -171 1.210
Zn(CH3)2 dimethyl zinc 11 E' 134 107 -27 1.249
Zn(CH3)2 dimethyl zinc 11 E' 134 107 -27 1.249
Zn(CH3)2 dimethyl zinc 11 E' 134 107 -27 1.249
Zn(CH3)2 dimethyl zinc 11 E' 134 107 -27 1.249
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C5H8 1,4-Pentadiene 33 B 331 97 -234 3.425
C5H8 1,4-Pentadiene 33 B 331 97 -234 3.425
C5H8 1,4-Pentadiene 33 B 331 97 -234 3.425
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.378
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.379
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.378
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.379
C6H10 1,5-Hexadiene 29 Bg 264 164 -100 1.614
C6H10 1,5-Hexadiene 29 Bg 264 164 -100 1.613
C6H10 1,5-Hexadiene 29 Bg 264 164 -100 1.614
C6H10 1,5-Hexadiene 29 Bg 264 164 -100 1.613
COBr2 Carbonic dibromide 4 B1 757 518 -239 1.460
COBr2 Carbonic dibromide 6 B2 512 349 -163 1.467
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.272
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.272
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.271
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.272
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.272
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.271
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.272
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.272
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.271
C2F2 difluoroacetylene 4 Πg 270 410 140 0.659
C2F2 difluoroacetylene 4 Πg 270 410 140 0.659
C2F2 difluoroacetylene 4 Πg 270 410 140 0.659
C2F2 difluoroacetylene 4 Πg 270 410 140 0.659
CH2D2 methane-d2 8 B2 2234 2966 732 0.753
CH2D2 methane-d2 6 B1 3013 2198 -815 1.371
C4N2 2-Butynedinitrile 3 Σg 692 574 -118 1.205
C4N2 2-Butynedinitrile 3 Σg 692 574 -118 1.205
C4N2 2-Butynedinitrile 3 Σg 692 574 -118 1.205
C4N2 2-Butynedinitrile 3 Σg 692 574 -118 1.205
C4H6O Cyclobutanone 12 A2 1163 943 -220 1.233
C4H6O Cyclobutanone 12 A2 1163 943 -220 1.234
C4H6O Cyclobutanone 12 A2 1163 943 -220 1.233
C4H6O Cyclobutanone 12 A2 1163 943 -220 1.234
C4H6O Cyclobutanone 13 A2 909 635 -274 1.432
C4H6O Cyclobutanone 13 A2 909 634 -275 1.433
C4H6O Cyclobutanone 13 A2 909 635 -274 1.432
C4H6O Cyclobutanone 13 A2 909 634 -275 1.433
C4H6O Cyclobutanone 20 B1 63 17 -46 3.661
C4H6O Cyclobutanone 20 B1 63 14 -49 4.592
C4H6O Cyclobutanone 20 B1 63 17 -46 3.661
C4H6O Cyclobutanone 20 B1 63 14 -49 4.592
CaO Calcium monoxide 1 Σ 732 522 -210 1.402
CaO Calcium monoxide 1 Σ 732 522 -210 1.402
NaOH sodium hydroxide 3 Π 300 217 -83 1.385
NaOH sodium hydroxide 3 Π 300 217 -83 1.385
NaOH sodium hydroxide 3 Π 300 217 -83 1.385
NaOH sodium hydroxide 3 Π 300 217 -83 1.385
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 356 -100 1.282
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 356 -100 1.282
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 356 -100 1.282
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 356 -100 1.282
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 356 -100 1.282
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 356 -100 1.282
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 120 -51 1.420
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 121 -50 1.410
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 120 -51 1.420
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 121 -50 1.410
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 120 -51 1.420
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 121 -50 1.410
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
CH3OCH2CN Methoxyacetonitrile 15 A' 243 179 -64 1.358
CH3OCH2CN Methoxyacetonitrile 24 A" 113 82 -31 1.377
C2H5 Ethyl radical 9 A' 528 412 -116 1.282
C2H5 Ethyl radical 9 A' 528 413 -115 1.279
C2H5 Ethyl radical 9 A' 528 412 -116 1.282
C2H5 Ethyl radical 9 A' 528 413 -115 1.279
C2H+ Ethynyl cation 3 Π 550 840 291 0.654
CH3 Methyl radical 2 A2" 606 277 -330 2.193
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 126 -138 2.089
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 126 -138 2.089
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 127 -137 2.084
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 126 -138 2.089
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 126 -138 2.089
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 127 -137 2.084
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 126 -138 2.089
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 126 -138 2.089
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 127 -137 2.084
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 88 -270 4.071
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 88 -270 4.071
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 88 -270 4.052
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 88 -270 4.071
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 88 -270 4.071
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 88 -270 4.052
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 88 -270 4.071
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 88 -270 4.071
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 88 -270 4.052
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 854 -282 1.330
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 854 -282 1.330
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 854 -282 1.330
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 854 -282 1.330
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 854 -282 1.330
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 854 -282 1.330
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 854 -282 1.330
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 854 -282 1.330
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 854 -282 1.330
CH2OH Hydroxymethyl radical 9 A 234 370 136 0.632
CH2OH Hydroxymethyl radical 9 A 234 370 136 0.632
CH2OH Hydroxymethyl radical 9 A 234 370 136 0.632
CH2OH Hydroxymethyl radical 9 A 234 370 136 0.632
CH2OH Hydroxymethyl radical 9 A 234 370 136 0.632
CH2OH Hydroxymethyl radical 9 A 234 370 136 0.632
CH2OH Hydroxymethyl radical 9 A 234 370 136 0.632
CH2OH Hydroxymethyl radical 9 A 234 370 136 0.632
CH2OH Hydroxymethyl radical 9 A 234 370 136 0.632
CH2OH Hydroxymethyl radical 8 A 482 769 287 0.627
CH2OH Hydroxymethyl radical 8 A 482 769 287 0.627
CH2OH Hydroxymethyl radical 8 A 482 769 287 0.627
CH2OH Hydroxymethyl radical 8 A 482 769 287 0.627
CH2OH Hydroxymethyl radical 8 A 482 769 287 0.627
CH2OH Hydroxymethyl radical 8 A 482 769 287 0.627
CH2OH Hydroxymethyl radical 8 A 482 769 287 0.627
CH2OH Hydroxymethyl radical 8 A 482 769 287 0.627
CH2OH Hydroxymethyl radical 8 A 482 769 287 0.627
C3H3 Propargyl radical 7 B1 490 395 -95 1.239
C3H3 Propargyl radical 7 B1 490 395 -95 1.239
C3H3 Propargyl radical 7 B1 490 396 -94 1.238
C3H3 Propargyl radical 7 B1 490 395 -95 1.239
C3H3 Propargyl radical 7 B1 490 395 -95 1.239
C3H3 Propargyl radical 7 B1 490 396 -94 1.238
C3H3 Propargyl radical 7 B1 490 395 -95 1.239
C3H3 Propargyl radical 7 B1 490 395 -95 1.239
C3H3 Propargyl radical 7 B1 490 396 -94 1.238
C2Cl2+ dichloroacetylene cation 5 Πu 233 183 -50 1.273
C2Cl2+ dichloroacetylene cation 5 Πu 233 183 -50 1.273
C2Cl2+ dichloroacetylene cation 5 Πu 233 183 -50 1.273
C2Cl2+ dichloroacetylene cation 5 Πu 233 183 -50 1.273
CuCl Copper monochloride 1 Σ 418 343 -75 1.218
CuCl Copper monochloride 1 Σ 418 343 -75 1.218
CuCl Copper monochloride 1 Σ 418 343 -75 1.218
CuCl Copper monochloride 1 Σ 418 343 -75 1.218
MgF2 Magnesium fluoride 3 Πu 165 135 -30 1.222
FOOF Perfluoroperoxide 5 B 614 1020 406 0.602
FOOF Perfluoroperoxide 2 A 630 1028 398 0.613
AsH3+ Arsine cation 2 A1 452 704 252 0.642
AsH3+ Arsine cation 2 A1 452 704 252 0.642
AsH3+ Arsine cation 2 A1 452 704 252 0.642
AsH3+ Arsine cation 2 A1 452 704 252 0.642
BrF3 Bromine trifluoride 6 B2 350 -164 -514 -2.135
BrF3 Bromine trifluoride 6 B2 350 -164 -514 -2.135
BrF3 Bromine trifluoride 6 B2 350 -164 -514 -2.135
BrF3 Bromine trifluoride 6 B2 350 -164 -514 -2.135
BrF3 Bromine trifluoride 3 A1 242 -164 -406 -1.476
BrF3 Bromine trifluoride 3 A1 242 -164 -406 -1.476
BrF3 Bromine trifluoride 3 A1 242 -164 -406 -1.476
BrF3 Bromine trifluoride 3 A1 242 -164 -406 -1.476
ZnCN Zinc monocyanide 3 Π 212 163 -49 1.304
PCl5 Phosphorus pentachloride 2 A1' 370 270 -100 1.369
PCl5 Phosphorus pentachloride 2 A1' 370 270 -100 1.369
PCl5 Phosphorus pentachloride 2 A1' 370 270 -100 1.369
PCl5 Phosphorus pentachloride 2 A1' 370 270 -100 1.369
PCl5 Phosphorus pentachloride 2 A1' 370 270 -100 1.369
PCl5 Phosphorus pentachloride 2 A1' 370 270 -100 1.369
N2O3 Dinitrogen trioxide 6 A' 241 403 162 0.598
N2O3 Dinitrogen trioxide 6 A' 241 403 162 0.598
N2O3 Dinitrogen trioxide 6 A' 241 403 162 0.598
N2O3 Dinitrogen trioxide 6 A' 241 403 162 0.598
N2O3 Dinitrogen trioxide 6 A' 241 403 162 0.598
N2O3 Dinitrogen trioxide 6 A' 241 403 162 0.598
N2O3 Dinitrogen trioxide 6 A' 241 403 162 0.598
N2O3 Dinitrogen trioxide 6 A' 241 403 162 0.598
N2O3 Dinitrogen trioxide 6 A' 241 403 162 0.598
N2O3 Dinitrogen trioxide 7 A' 205 335 130 0.612
N2O3 Dinitrogen trioxide 7 A' 205 335 130 0.612
N2O3 Dinitrogen trioxide 7 A' 205 335 130 0.612
N2O3 Dinitrogen trioxide 7 A' 205 335 130 0.612
N2O3 Dinitrogen trioxide 7 A' 205 335 130 0.612
N2O3 Dinitrogen trioxide 7 A' 205 335 130 0.612
N2O3 Dinitrogen trioxide 7 A' 205 335 130 0.612
N2O3 Dinitrogen trioxide 7 A' 205 335 130 0.612
N2O3 Dinitrogen trioxide 7 A' 205 335 130 0.612
N2O3 Dinitrogen trioxide 8 A" 414 617 203 0.671
N2O3 Dinitrogen trioxide 8 A" 414 617 203 0.671
N2O3 Dinitrogen trioxide 8 A" 414 617 203 0.671
N2O3 Dinitrogen trioxide 8 A" 414 617 203 0.671
N2O3 Dinitrogen trioxide 8 A" 414 617 203 0.671
N2O3 Dinitrogen trioxide 8 A" 414 617 203 0.671
N2O3 Dinitrogen trioxide 8 A" 414 617 203 0.671
N2O3 Dinitrogen trioxide 8 A" 414 617 203 0.671
N2O3 Dinitrogen trioxide 8 A" 414 617 203 0.671
N2O3 Dinitrogen trioxide 9 A" 63 103 40 0.610
N2O3 Dinitrogen trioxide 9 A" 63 103 40 0.610
N2O3 Dinitrogen trioxide 9 A" 63 104 41 0.607
N2O3 Dinitrogen trioxide 9 A" 63 103 40 0.610
N2O3 Dinitrogen trioxide 9 A" 63 103 40 0.610
N2O3 Dinitrogen trioxide 9 A" 63 104 41 0.607
N2O3 Dinitrogen trioxide 9 A" 63 103 40 0.610
N2O3 Dinitrogen trioxide 9 A" 63 103 40 0.610
N2O3 Dinitrogen trioxide 9 A" 63 104 41 0.607
CaOH Calcium monohydroxide 2 Σ 353 580 228 0.608
CaOH Calcium monohydroxide 3 Π 609 375 -234 1.625
NS Mononitrogen monosulfide 1 Σ 1219 803 -416 1.517
NS Mononitrogen monosulfide 1 Σ 1219 803 -416 1.517
NS Mononitrogen monosulfide 1 Σ 1219 803 -416 1.517
NS Mononitrogen monosulfide 1 Σ 1219 803 -416 1.517
SiN Silicon nitride 1 Σ 1151 822 -329 1.401
SiN Silicon nitride 1 Σ 1151 822 -329 1.401
SiN Silicon nitride 1 Σ 1151 822 -329 1.401
SiN Silicon nitride 1 Σ 1151 822 -329 1.401
N2O4 Dinitrogen tetroxide 3 Ag 265 414 149 0.639
N2O4 Dinitrogen tetroxide 3 Ag 265 414 149 0.639
N2O4 Dinitrogen tetroxide 3 Ag 265 414 149 0.639
N2O4 Dinitrogen tetroxide 3 Ag 265 414 149 0.639
N2O4 Dinitrogen tetroxide 4 Au 82 59 -23 1.401
N2O4 Dinitrogen tetroxide 4 Au 82 59 -23 1.401
N2O4 Dinitrogen tetroxide 4 Au 82 59 -23 1.401
N2O4 Dinitrogen tetroxide 4 Au 82 59 -23 1.401
C3 carbon trimer 3 Πu 63 137 74 0.462
C3 carbon trimer 3 Πu 63 137 74 0.462
C3 carbon trimer 3 Πu 63 137 74 0.462
C3 carbon trimer 3 Πu 63 137 74 0.462
C3 carbon trimer 3 Πu 63 137 74 0.462
C3 carbon trimer 3 Πu 63 137 74 0.462
C3 carbon trimer 3 Πu 63 137 74 0.462
C3 carbon trimer 3 Πu 63 137 74 0.462
C3 carbon trimer 3 Πu 63 137 74 0.462
S3- Sulfur trimer anion 3 B2 594 466 -128 1.275
PS phosphorus sulfide 1 Σ 739 492 -247 1.502
PS phosphorus sulfide 1 Σ 739 492 -247 1.502
PS phosphorus sulfide 1 Σ 739 492 -247 1.502
PS phosphorus sulfide 1 Σ 739 492 -247 1.502
CP Carbon monophosphide 1 Σ 1240 908 -332 1.365
CP Carbon monophosphide 1 Σ 1240 908 -332 1.365
CP Carbon monophosphide 1 Σ 1240 908 -332 1.365
CP Carbon monophosphide 1 Σ 1240 908 -332 1.365
Fe(CO)5 Iron pentacarbonyl 3 A1' 443 361 -82 1.226
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 201 -213 2.060
Fe(CO)5 Iron pentacarbonyl 5 A2' 383 276 -107 1.388
Fe(CO)5 Iron pentacarbonyl 7 A2" 619 497 -121 1.244
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 260 -169 1.647
Fe(CO)5 Iron pentacarbonyl 11 E' 645 462 -183 1.396
Fe(CO)5 Iron pentacarbonyl 12 E' 543 402 -140 1.349
Fe(CO)5 Iron pentacarbonyl 13 E' 474 322 -153 1.474
Fe(CO)5 Iron pentacarbonyl 14 E' 105 69 -36 1.530
Fe(CO)5 Iron pentacarbonyl 15 E' 74 -44 -119 -1.672
Fe(CO)5 Iron pentacarbonyl 17 E" 375 238 -137 1.575
Fe(CO)5 Iron pentacarbonyl 18 E" 97 80 -17 1.219
CuH Copper monohydride 1 Σ 1941 1602 -339 1.212
CuH Copper monohydride 1 Σ 1941 1602 -339 1.212
CuH Copper monohydride 1 Σ 1941 1602 -339 1.212
CuH Copper monohydride 1 Σ 1941 1602 -339 1.212
SiH- silicon monohydride anion 1 Σ 2175 1739 -436 1.251
SiH- silicon monohydride anion 1 Σ 2175 1739 -436 1.251
SF5Cl sulfur chloropentafluoride 5 B1 625 476 -149 1.314
SF5Cl sulfur chloropentafluoride 7 B2 505 330 -175 1.529
SF5Cl sulfur chloropentafluoride 11 E 397 259 -138 1.533
HOClO Chlorous acid 3 A 978 778 -200 1.257
ZnH2 Zinc hydride 3 Πu 633 489 -144 1.294
ZnH2 Zinc hydride 3 Πu 633 489 -144 1.294
ZnH2 Zinc hydride 3 Πu 633 489 -144 1.294
ZnH2 Zinc hydride 3 Πu 633 489 -144 1.294
AlO Aluminum monoxide 1 Σ 979 727 -252 1.347
AlO Aluminum monoxide 1 Σ 979 727 -252 1.347
AlO Aluminum monoxide 1 Σ 979 727 -252 1.347
AlO Aluminum monoxide 1 Σ 979 727 -252 1.347
NBr nitrogen monobromide 1 Σ 692 534 -158 1.296
Cl3- trichloride anion 2 Σu 327 43 -284 7.612
BrO Bromine monoxide 1 Σ 726 573 -153 1.267
ClOO chloroperoxy radical 1 A' 1443 1070 -373 1.348
ClOO chloroperoxy radical 1 A' 1443 1070 -373 1.348
ClOO chloroperoxy radical 1 A' 1443 1071 -372 1.348
ClOO chloroperoxy radical 1 A' 1443 1070 -373 1.348
ClOO chloroperoxy radical 1 A' 1443 1070 -373 1.348
ClOO chloroperoxy radical 1 A' 1443 1071 -372 1.348
ClOO chloroperoxy radical 1 A' 1443 1070 -373 1.348
ClOO chloroperoxy radical 1 A' 1443 1070 -373 1.348
ClOO chloroperoxy radical 1 A' 1443 1071 -372 1.348
ClOO chloroperoxy radical 2 A' 414 642 228 0.645
ClOO chloroperoxy radical 2 A' 414 642 228 0.645
ClOO chloroperoxy radical 2 A' 414 642 228 0.644
ClOO chloroperoxy radical 2 A' 414 642 228 0.645
ClOO chloroperoxy radical 2 A' 414 642 228 0.645
ClOO chloroperoxy radical 2 A' 414 642 228 0.644
ClOO chloroperoxy radical 2 A' 414 642 228 0.645
ClOO chloroperoxy radical 2 A' 414 642 228 0.645
ClOO chloroperoxy radical 2 A' 414 642 228 0.644
ClOO chloroperoxy radical 3 A' 201 407 206 0.495
ClOO chloroperoxy radical 3 A' 201 407 206 0.495
ClOO chloroperoxy radical 3 A' 201 407 206 0.494
ClOO chloroperoxy radical 3 A' 201 407 206 0.495
ClOO chloroperoxy radical 3 A' 201 407 206 0.495
ClOO chloroperoxy radical 3 A' 201 407 206 0.494
ClOO chloroperoxy radical 3 A' 201 407 206 0.495
ClOO chloroperoxy radical 3 A' 201 407 206 0.495
ClOO chloroperoxy radical 3 A' 201 407 206 0.494
PN+ phosphorus nitride cation 1 Σ 1200 681 -519 1.762
PN+ phosphorus nitride cation 1 Σ 1200 681 -519 1.762
PN+ phosphorus nitride cation 1 Σ 1200 681 -519 1.762
PN+ phosphorus nitride cation 1 Σ 1200 681 -519 1.762
GeH2 germylene 1 A1 1856 919 -937 2.020
GeH2 germylene 2 A1 916 1759 843 0.521
F3- trifluoride anion 2 Σu 550 -267 -817 -2.061
Mg2 Magnesium diatomic 1 Σg 51 336 285 0.152
Mg2 Magnesium diatomic 1 Σg 51 336 285 0.152
Mg2 Magnesium diatomic 1 Σg 51 336 285 0.152
Mg2 Magnesium diatomic 1 Σg 51 336 285 0.152
H2POH Phosphinous acid 9 A" 375 266 -109 1.411
NNS Nitrogen sulfide 2 Σ 752 526 -226 1.429
ZnCH3 Zinc monomethyl 6 E 315 582 267 0.542
ZnCH3 Zinc monomethyl 6 E 315 582 267 0.542
ZnCH3 Zinc monomethyl 6 E 315 582 267 0.542
ZnCH3 Zinc monomethyl 6 E 315 582 267 0.542
ClS2 Sulfur chloride 1 A' 662 540 -122 1.227
ClS2 Sulfur chloride 1 A' 662 540 -122 1.227
ClS2 Sulfur chloride 1 A' 662 540 -122 1.227
ClS2 Sulfur chloride 1 A' 662 540 -122 1.227
ClS2 Sulfur chloride 1 A' 662 540 -122 1.227
ClS2 Sulfur chloride 1 A' 662 540 -122 1.227
ClS2 Sulfur chloride 1 A' 662 540 -122 1.227
ClS2 Sulfur chloride 1 A' 662 540 -122 1.227
ClS2 Sulfur chloride 1 A' 662 540 -122 1.227
ONONO Nitrosyl nitrite 9 B2 380 710 330 0.536