return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

19 02 11 15 45

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 QCISD(T)/aug-cc-pVTZ
Calculated values were scaled by 0.9668.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 torsion Au 84 -377 -461 -0.223
HCN+ hydrogen cyanide cation 3 Π 760 2760 2000 0.275
CHONH2 formamide 12 torsion A" 289 -87 -376 -3.303
CHSNH2 thioformamide 12 A" 393 263 -130 1.493
CH2CCH2 allene 1 A1 3015 1041 -1974 2.895
CH2CCH2 allene 8 E 3086 1431 -1655 2.156
C3H6O Oxetane 18 B1 90 -75 -165 -1.194
C3O2 Carbon suboxide 7 Πu 61 -81 -142 -0.752
HCNO fulminic acid 5 torsion Π 224 -87 -311 -2.586
H2CS- thioformaldehyde anion 4 B1 450 232 -218 1.936
CFCl2 dichlorofluoromethyl radical 2 A' 747 599 -148 1.247
CH3 Methyl radical 2 torsion A2" 606 479 -127 1.265
CH2OH Hydroxymethyl radical 9 torsion A 234 411 177 0.570
HCCN cyanomethylene 5 Π 129 -384 -513 -0.336
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
CH2Cl chloromethyl radical 4 B1 402 -126 -528 -3.185
BF3+ boron trifluoride cation 5 B2 1791 857 -934 2.091
NF3 Nitrogen trifluoride 1 A1 1032 627 -405 1.645
NF3 Nitrogen trifluoride 2 A1 647 1001 354 0.646
NF3 Nitrogen trifluoride 3 E 907 478 -429 1.896
NF3 Nitrogen trifluoride 4 E 492 887 395 0.555
BCl3+ Boron Trichloride cation 3 E' 1104 566 -538 1.949
C3O Tricarbon monoxide 5 Π 109 86 -23 1.263
AsSe Arsenic monoselenide 1 Σ 280 405 125 0.691
SiC2 Silicon dicarbide 3 B2 196 138 -58 1.424
C3 carbon trimer 3 Πu 63 -56 -119 -1.140
TiO Titanium monoxide 1 Σ 1000 788 -212 1.269
C4 Carbon tetramer 5 Πu 160 -68 -228 -2.337
S3 Sulfur trimer 2 A1 281 552 271 0.509
B2Cl4 Diboron tetrachloride 7 E 917 708 -209 1.295
SiH2D2 silane-d2 6 B1 2183 1576 -607 1.386
SiH2D2 silane-d2 8 B2 1601 2179 578 0.735
GeF Germanium monofluoride 1 Σ 809 644 -166 1.257
Cl3- trichloride anion 2 Σu 327 247 -80 1.321
OPCl Phosphorus oxychloride 2 A' 308 480 172 0.641
OPCl Phosphorus oxychloride 3 A' 492 292 -200 1.685
H2OH2O water dimer 8 A' 103 151 48 0.683
H2OH2O water dimer 12 A" 88 128 40 0.685
H2POH Phosphinous acid 9 A" 375 252 -123 1.487
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.375
H2CNCN cyanamide, methylene 3 A' 2208 2981 773 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2159 538 0.751
C2H3NO Nitrosoethylene 11 A' 490 332 -158 1.476
SNO Nitrogen oxide sulfide 1 A' 1527 487 -1040 3.136
ONNO NO dimer 3 A1 135 238 103 0.566
ONNO NO dimer 4 torsion A2 117 208 91 0.563