return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty

Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)/cc-pVQZ
Scale factor How many Source
Molecules Vibrations
0.970 ± 0.020 26 88 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4404 4401 0.999 1 1
LiH Lithium Hydride 1 Σ 1393 1405 1.009 2 2
Li2 Lithium diatomic 1 Σg 347 351 1.014 3 3
Na2 Sodium diatomic 1 Σg 152 159 1.049 4 4
NH Imidogen 1 Σ 3334 3314 0.994 5 5
N2 Nitrogen diatomic 1 Σg 2357 2359 1.001 6 6
PH phosphorus monohydride 1 Σ 2385 2415 1.013 7 7
OH Hydroxyl radical 1 Σ 3745 3738 0.998 8 8
CO Carbon monoxide 1 Σ 2165 2170 1.002 9 9
SO Sulfur monoxide 1 Σ 1153 1151 0.998 10 10
    1 Σ 1095 1069 0.976 10 11
HF Hydrogen fluoride 1 Σ 4163 4138 0.994 11 12
F2 Fluorine diatomic 1 Σg 921 917 0.996 12 13
HCl Hydrogen chloride 1 Σ 2998 2991 0.998 13 14
AlCl Aluminum monochloride 1 Σ 481 482 1.001 14 15
BeH2 beryllium dihydride 2 Σu 2250 2159 0.960 15 16
    3 Πu 714 698 0.977 15 17
H2O Water 1 A1 3845 3657 0.951 16 18
    2 A1 1659 1595 0.961 16 19
    3 B2 3952 3756 0.950 16 20
CO2 Carbon dioxide 1 Σg 1352 1333 0.986 17 21
    2 Σu 2396 2349 0.980 17 22
    3 Πu 671 667 0.994 17 23
C2H2 Acetylene 1 Σg 3503 3374 0.963 18 24
    2 Σg 2006 1974 0.984 18 25
    3 Σu 3411 3289 0.964 18 26
    4 Πg 595 612 1.029 18 27
    5 Πu 746 730 0.979 18 28
NH3 Ammonia 1 A1 3481 3337 0.959 19 29
    2 A1 1083 950 0.877 19 30
    3 E 3610 3444 0.954 19 31
    4 E 1680 1627 0.969 19 32
H2CO Formaldehyde 1 A1 2934 2782 0.948 20 33
    2 A1 1781 1746 0.980 20 34
    3 A1 1538 1500 0.976 20 35
    4 B1 1190 1167 0.981 20 36
    5 B2 3004 2843 0.946 20 37
    6 B2 1272 1249 0.982 20 38
BF3 Borane, trifluoro- 1 A1' 897 888 0.991 21 39
    2 A2" 697 691 0.992 21 40
    3 E' 1481 1449 0.979 21 41
    4 E' 482 480 0.997 21 42
AlF3 Aluminum trifluoride 1 A1' 702 690 0.983 22 43
    2 A2" 297 297 1.000 22 44
    3 E' 970 935 0.964 22 45
    4 E' 248 263 1.062 22 46
CH4 Methane 1 A1 3037 2917 0.960 23 47
    2 E 1570 1534 0.977 23 48
    3 T2 3158 3019 0.956 23 49
    4 T2 1345 1306 0.971 23 50
C2H4 Ethylene 1 Ag 3157 3026 0.959 24 51
    2 Ag 1671 1623 0.971 24 52
    3 Ag 1367 1342 0.982 24 53
    4 Au 1049 1023 0.976 24 54
    5 B1u 3142 2989 0.951 24 55
    6 B1u 1475 1444 0.979 24 56
    7 B2g 948 940 0.992 24 57
    8 B2u 3249 3105 0.956 24 58
    9 B2u 821 826 1.006 24 59
    10 B3g 3223 3086 0.957 24 60
    11 B3g 1243 1217 0.979 24 61
    12 B3u 966 949 0.983 24 62
C2H6 Ethane 1 A1g 3040 2954 0.972 25 63
    2 A1g 1427 1388 0.972 25 64
    3 A1g 1015 995 0.981 25 65
    4 A1u 304 289 0.952 25 66
    5 A2u 3040 2896 0.953 25 67
    6 A2u 1409 1379 0.979 25 68
    7 Eg 3100 2969 0.958 25 69
    8 Eg 1510 1468 0.972 25 70
    9 Eg 1225 1190 0.972 25 71
    10 Eu 3123 2985 0.956 25 72
    11 Eu 1512 1469 0.972 25 73
    12 Eu 821 822 1.002 25 74
C3H5 Allyl radical 1 A1 3255 3114 0.957 26 75
    2 A1 3155 3048 0.966 26 76
    4 A1 1511 1488 0.985 26 77
    5 A1 1271 1245 0.979 26 78
    6 A1 1034 1066 1.031 26 79
    7 A1 410 427 1.043 26 80
    9 A2 510 549 1.077 26 81
    10 B1 998 968 0.970 26 82
    11 B1 805 802 0.996 26 83
    12 B1 499 518 1.038 26 84
    13 B2 3254 3105 0.954 26 85
    14 B2 3143 3016 0.960 26 86
    15 B2 1509 1463 0.970 26 87
    16 B2 1415 1389 0.982 26 88
    17 B2 1176 1182 1.005 26 89

How do we calculate the scaling factor? 2015 08 03 12:34

Histogram of vibrational frequency ratios

Ratios greater than 1.35 are in the 1.35 bin. Ratios less than 0.7 are in the 0.7 bin.

40 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1
0.70 0.75 0.80 0.85 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 1.35
Ratio of experimental frequency to calculated frequency