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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)=FULL/cc-pVQZ
Scale factor How many Source
Molecules Vibrations
0.966 ± 0.023 40 108 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 1412 1360 0.963 2 2
Li2 Lithium diatomic 1 Σg 372 346 0.932 3 3
NaH sodium hydride 1 Σ 1421 1133 0.798 4 4
Na2 Sodium diatomic 1 Σg 249 158 0.634 5 5
BeH beryllium monohydride 1 Σ 2053 1987 0.968 6 6
C2 Carbon diatomic 1 Σg 1869 1827 0.978 7 7
N2 Nitrogen diatomic 1 Σg 2369 2330 0.984 8 8
PH phosphorus monohydride 1 Σ 2362 2276 0.964 9 9
    1 Σ 2379 2319 0.975 9 10
P2 Phosphorus diatomic 1 Σg 784 775 0.989 10 11
OH Hydroxyl radical 1 Σ 3752 3570 0.951 11 12
BeO beryllium oxide 1 Σ 1490 1435 0.962 12 13
CO Carbon monoxide 1 Σ 2177 2143 0.984 13 14
HS Mercapto radical 1 Σ 2693 2599 0.965 14 15
SO Sulfur monoxide 1 Σ 1156 1138 0.985 15 16
    1 Σ 1100 1054 0.958 15 17
HF Hydrogen fluoride 1 Σ 4167 3961 0.951 16 18
F2 Fluorine diatomic 1 Σg 925 894 0.966 17 19
SF Monosulfur monofluoride 1 Σ 845 829 0.981 18 20
HCl Hydrogen chloride 1 Σ 2998 2886 0.963 19 21
NaCl Sodium Chloride 1 Σ 329 361 1.097 20 22
AlCl Aluminum monochloride 1 Σ 507 478 0.942 21 23
SCl sulfur monochloride 1 Σ 578 577 0.998 22 24
Cl2 Chlorine diatomic 1 Σg 556 554 0.996 23 25
BeH2 beryllium dihydride 2 Σu 2238 2159 0.965 24 26
    3 Πu 699 698 0.999 24 27
SiH2 silicon dihydride 1 A1 2124 1996 0.940 25 28
    2 A1 1035 999 0.965 25 29
    3 B2 2120 1993 0.940 25 30
HCN Hydrogen cyanide 1 Σ 3447 3312 0.961 26 31
    2 Σ 2134 2089 0.979 26 32
    3 Π 722 712 0.986 26 33
H2O Water 1 A1 3854 3657 0.949 27 34
    2 A1 1663 1595 0.959 27 35
    3 B2 3960 3756 0.948 27 36
CO2 Carbon dioxide 1 Σg 1360 1333 0.980 28 37
    2 Σu 2411 2349 0.974 28 38
    3 Πu 673 667 0.991 28 39
N2O Nitrous oxide 1 Σ 2306 2224 0.965 29 40
    2 Σ 1313 1285 0.979 29 41
    3 Π 611 589 0.964 29 42
BH3 boron trihydride 2 A2" 1167 1148 0.983 30 43
    3 E' 2719 2602 0.957 30 44
    4 E' 1232 1197 0.971 30 45
C2H2 Acetylene 1 Σg 3511 3374 0.961 31 46
    2 Σg 2013 1974 0.981 31 47
    3 Σu 3417 3289 0.962 31 48
    4 Πg 597 612 1.026 31 49
    5 Πu 756 730 0.966 31 50
NH3 Ammonia 1 A1 3495 3337 0.955 32 51
    2 A1 1082 950 0.878 32 52
    3 E 3622 3444 0.951 32 53
    4 E 1685 1627 0.965 32 54
H2CO Formaldehyde 1 A1 2945 2782 0.945 33 55
    2 A1 1791 1746 0.975 33 56
    3 A1 1544 1500 0.971 33 57
    4 B1 1195 1167 0.976 33 58
    5 B2 3015 2843 0.943 33 59
    6 B2 1278 1249 0.977 33 60
BF3 Borane, trifluoro- 1 A1' 903 888 0.983 34 61
    2 A2" 702 691 0.984 34 62
    3 E' 1492 1449 0.971 34 63
    4 E' 486 480 0.988 34 64
AlF3 Aluminum trifluoride 1 A1' 731 690 0.945 35 65
    2 A2" 315 297 0.942 35 66
    3 E' 1012 935 0.924 35 67
    4 E' 262 263 1.003 35 68
CH4 Methane 1 A1 3049 2917 0.957 36 69
    2 E 1575 1534 0.974 36 70
    3 T2 3170 3019 0.952 36 71
    4 T2 1348 1306 0.969 36 72
C2H4 Ethylene 1 Ag 3169 3026 0.955 37 73
    2 Ag 1680 1623 0.966 37 74
    3 Ag 1373 1342 0.977 37 75
    4 Au 1052 1023 0.973 37 76
    5 B1u 3153 2989 0.948 37 77
    6 B1u 1479 1444 0.976 37 78
    7 B2g 958 940 0.981 37 79
    8 B2u 3260 3105 0.952 37 80
    9 B2u 824 826 1.003 37 81
    10 B3g 3234 3086 0.954 37 82
    11 B3g 1242 1217 0.980 37 83
    12 B3u 973 949 0.976 37 84
CH3OH Methyl alcohol 1 A' 3882 3681 0.948 38 85
    2 A' 3145 3000 0.954 38 86
    3 A' 3028 2844 0.939 38 87
    4 A' 1528 1477 0.967 38 88
    5 A' 1492 1455 0.975 38 89
    6 A' 1390 1345 0.968 38 90
    7 A' 1098 1060 0.965 38 91
    8 A' 1069 1033 0.966 38 92
    9 A" 3085 2960 0.959 38 93
    10 A" 1516 1477 0.974 38 94
    11 A" 1187 1165 0.981 38 95
    12 A" 297 200 0.674 38 96
C2H6 Ethane 1 A1g 3052 2954 0.968 39 97
    2 A1g 1433 1388 0.968 39 98
    3 A1g 1021 995 0.975 39 99
    4 A1u 307 289 0.941 39 100
    5 A2u 3052 2896 0.949 39 101
    6 A2u 1412 1379 0.976 39 102
    7 Eg 3112 2969 0.954 39 103
    8 Eg 1517 1468 0.968 39 104
    9 Eg 1230 1190 0.967 39 105
    10 Eu 3135 2985 0.952 39 106
    11 Eu 1517 1469 0.968 39 107
    12 Eu 826 822 0.995 39 108

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 70 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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