return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 4161 0.945 1 1
LiH Lithium Hydride 1 Σ 1393 1360 0.976 2 2
Li2 Lithium diatomic 1 Σg 347 346 0.999 3 3
Na2 Sodium diatomic 1 Σg 152 158 1.039 4 4
N2 Nitrogen diatomic 1 Σg 2357 2330 0.989 5 5
    1 Σg 1742 1733 0.995 5 6
PH phosphorus monohydride 1 Σ 2366 2276 0.962 6 7
    1 Σ 2385 2319 0.972 6 8
OH Hydroxyl radical 1 Σ 3745 3570 0.953 7 9
CO Carbon monoxide 1 Σ 2165 2143 0.990 8 10
    1 Σ 1794     8 11
SO Sulfur monoxide 1 Σ 1153 1138 0.987 9 12
    1 Σ 1096 1054 0.962 9 13
HF Hydrogen fluoride 1 Σ 4163 3961 0.952 10 14
F2 Fluorine diatomic 1 Σg 921 894 0.971 11 15
HCl Hydrogen chloride 1 Σ 2998 2886 0.963 12 16
AlCl Aluminum monochloride 1 Σ 481 478 0.992 13 17
BeH2 beryllium dihydride 2 Σu 2250 2159 0.960 14 18
    3 Πu 714 698 0.977 14 19
H2O Water 1 A1 3845 3657 0.951 15 20
    2 A1 1659 1595 0.961 15 21
    3 B2 3952 3756 0.950 15 22
CO2 Carbon dioxide 1 Σg 1352 1333 0.986 16 23
    2 Σu 2396 2349 0.980 16 24
    3 Πu 671 667 0.994 16 25
C2H2 Acetylene 1 Σg 3503 3374 0.963 17 26
    2 Σg 2006 1974 0.984 17 27
    3 Σu 3411 3289 0.964 17 28
    4 Πg 595 612 1.029 17 29
    5 Πu 746 730 0.979 17 30
NH3 Ammonia 1 A1 3481 3337 0.959 18 31
    2 A1 1083 950 0.877 18 32
    3 E 3610 3444 0.954 18 33
    4 E 1680 1627 0.969 18 34
H2CO Formaldehyde 1 A1 2934 2782 0.948 19 35
    2 A1 1781 1746 0.980 19 36
    3 A1 1538 1500 0.976 19 37
    4 B1 1190 1167 0.981 19 38
    5 B2 3004 2843 0.946 19 39
    6 B2 1272 1249 0.982 19 40
BF3 Borane, trifluoro- 1 A1' 897 888 0.991 20 41
    2 A2" 697 691 0.992 20 42
    3 E' 1481 1449 0.979 20 43
    4 E' 482 480 0.997 20 44
AlF3 Aluminum trifluoride 1 A1' 702 690 0.983 21 45
    2 A2" 297 297 1.000 21 46
    3 E' 970 935 0.964 21 47
    4 E' 248 263 1.062 21 48
CH4 Methane 1 A1 3037 2917 0.960 22 49
    2 E 1570 1534 0.977 22 50
    3 T2 3158 3019 0.956 22 51
    4 T2 1345 1306 0.971 22 52
C2H4 Ethylene 1 Ag 3157 3026 0.959 23 53
    2 Ag 1671 1623 0.971 23 54
    3 Ag 1367 1342 0.982 23 55
    4 Au 1049 1023 0.976 23 56
    5 B1u 3142 2989 0.951 23 57
    6 B1u 1475 1444 0.979 23 58
    7 B2g 948 940 0.992 23 59
    8 B2u 3249 3105 0.956 23 60
    9 B2u 821 826 1.006 23 61
    10 B3g 3223 3086 0.957 23 62
    11 B3g 1243 1217 0.979 23 63
    12 B3u 966 949 0.983 23 64
C2H6 Ethane 1 A1g 3040 2954 0.972 24 65
    2 A1g 1428 1388 0.972 24 66
    3 A1g 1014 995 0.981 24 67
    4 A1u 303 289 0.953 24 68
    5 A2u 3039 2896 0.953 24 69
    6 A2u 1408 1379 0.979 24 70
    7 Eg 3100 2969 0.958 24 71
    8 Eg 1510 1468 0.972 24 72
    9 Eg 1225 1190 0.972 24 73
    10 Eu 3123 2985 0.956 24 74
    11 Eu 1512 1469 0.972 24 75
    12 Eu 821 822 1.001 24 76
C3H5 Allyl radical 1 A1 3255 3114 0.957 25 77
    2 A1 3155 3048 0.966 25 78
    4 A1 1511 1488 0.985 25 79
    5 A1 1271 1245 0.979 25 80
    6 A1 1034 1066 1.031 25 81
    7 A1 410 427 1.043 25 82
    9 A2 510 549 1.077 25 83
    10 B1 998 968 0.970 25 84
    11 B1 805 802 0.996 25 85
    12 B1 499 518 1.038 25 86
    13 B2 3254 3105 0.954 25 87
    14 B2 3143 3016 0.960 25 88
    15 B2 1509 1463 0.970 25 89
    16 B2 1415 1389 0.982 25 90
    17 B2 1176 1182 1.005 25 91

How do we calculate the scaling factor?

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 45 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 35 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 25 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 15 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 5 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