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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 4401 0.999 1 1
LiH Lithium Hydride 1 Σ 1412 1405 0.995 2 2
Li2 Lithium diatomic 1 Σg 372 351 0.946 3 3
NaH sodium hydride 1 Σ 1421 1172 0.825 4 4
Na2 Sodium diatomic 1 Σg 249 159 0.640 5 5
BeH beryllium monohydride 1 Σ 2053 2061 1.004 6 6
C2 Carbon diatomic 1 Σg 1869 1855 0.993 7 7
NH Imidogen 1 Σ 3343 3314 0.991 8 8
N2 Nitrogen diatomic 1 Σg 2369 2359 0.996 9 9
PH phosphorus monohydride 1 Σ 2379 2415 1.015 10 10
P2 Phosphorus diatomic 1 Σg 784 781 0.996 11 11
OH Hydroxyl radical 1 Σ 3752 3738 0.996 12 12
BeO beryllium oxide 1 Σ 1490 1457 0.978 13 13
CO Carbon monoxide 1 Σ 2177 2170 0.997 14 14
HS Mercapto radical 1 Σ 2693 2696 1.001 15 15
SO Sulfur monoxide 1 Σ 1156 1151 0.996 16 16
    1 Σ 1100 1069 0.971 16 17
HF Hydrogen fluoride 1 Σ 4167 4138 0.993 17 18
F2 Fluorine diatomic 1 Σg 925 917 0.991 18 19
SF Monosulfur monofluoride 1 Σ 845 838 0.992 19 20
HCl Hydrogen chloride 1 Σ 2998 2991 0.998 20 21
NaCl Sodium Chloride 1 Σ 329 365 1.108 21 22
AlCl Aluminum monochloride 1 Σ 507 482 0.950 22 23
SCl sulfur monochloride 1 Σ 578 577 0.998 23 24
Cl2 Chlorine diatomic 1 Σg 556 560 1.006 24 25
BeH2 beryllium dihydride 2 Σu 2238 2159 0.965 25 26
    3 Πu 699 698 0.999 25 27
SiH2 silicon dihydride 1 A1 2124 1996 0.940 26 28
    2 A1 1035 999 0.965 26 29
    3 B2 2120 1993 0.940 26 30
HCN Hydrogen cyanide 1 Σ 3447 3312 0.961 27 31
    2 Σ 2134 2089 0.979 27 32
    3 Π 722 712 0.986 27 33
H2O Water 1 A1 3854 3657 0.949 28 34
    2 A1 1662 1595 0.959 28 35
    3 B2 3961 3756 0.948 28 36
CO2 Carbon dioxide 1 Σg 1360 1333 0.980 29 37
    2 Σu 2411 2349 0.974 29 38
    3 Πu 673 667 0.991 29 39
N2O Nitrous oxide 1 Σ 2306 2282 0.990 30 40
    2 Σ 1313 1298 0.989 30 41
    3 Π 611 596 0.975 30 42
BH3 boron trihydride 2 A2" 1167 1148 0.983 31 43
    3 E' 2719 2602 0.957 31 44
    4 E' 1232 1197 0.971 31 45
C2H2 Acetylene 1 Σg 3511 3374 0.961 32 46
    2 Σg 2013 1974 0.981 32 47
    3 Σu 3417 3289 0.962 32 48
    4 Πg 597 612 1.026 32 49
    5 Πu 756 730 0.966 32 50
NH3 Ammonia 1 A1 3495 3337 0.955 33 51
    2 A1 1082 950 0.878 33 52
    3 E 3622 3444 0.951 33 53
    4 E 1685 1627 0.965 33 54
H2CO Formaldehyde 1 A1 2945 2782 0.945 34 55
    2 A1 1791 1746 0.975 34 56
    3 A1 1544 1500 0.971 34 57
    4 B1 1195 1167 0.976 34 58
    5 B2 3015 2843 0.943 34 59
    6 B2 1278 1249 0.977 34 60
BF3 Borane, trifluoro- 1 A1' 903 888 0.983 35 61
    2 A2" 702 691 0.984 35 62
    3 E' 1492 1449 0.971 35 63
    4 E' 486 480 0.988 35 64
AlF3 Aluminum trifluoride 1 A1' 731 690 0.945 36 65
    2 A2" 315 297 0.942 36 66
    3 E' 1012 935 0.924 36 67
    4 E' 262 263 1.003 36 68
CH4 Methane 1 A1 3049 2917 0.957 37 69
    2 E 1575 1534 0.974 37 70
    3 T2 3170 3019 0.952 37 71
    4 T2 1348 1306 0.969 37 72
C2H4 Ethylene 1 Ag 3169 3026 0.955 38 73
    2 Ag 1680 1623 0.966 38 74
    3 Ag 1373 1342 0.977 38 75
    4 Au 1052 1023 0.973 38 76
    5 B1u 3153 2989 0.948 38 77
    6 B1u 1479 1444 0.976 38 78
    7 B2g 958 940 0.981 38 79
    8 B2u 3260 3105 0.952 38 80
    9 B2u 824 826 1.003 38 81
    10 B3g 3234 3086 0.954 38 82
    11 B3g 1242 1217 0.980 38 83
    12 B3u 973 949 0.976 38 84
CH3OH Methyl alcohol 1 A' 3881 3681 0.948 39 85
    2 A' 3146 3000 0.954 39 86
    3 A' 3027 2844 0.940 39 87
    4 A' 1528 1477 0.967 39 88
    5 A' 1492 1455 0.975 39 89
    6 A' 1390 1345 0.968 39 90
    7 A' 1098 1060 0.965 39 91
    8 A' 1069 1033 0.967 39 92
    9 A" 3085 2960 0.960 39 93
    10 A" 1516 1477 0.974 39 94
    11 A" 1187 1165 0.981 39 95
    12 A" 299 200 0.669 39 96
C2H6 Ethane 1 A1g 3053 2954 0.968 40 97
    2 A1g 1433 1388 0.969 40 98
    3 A1g 1021 995 0.975 40 99
    4 A1u 306 289 0.943 40 100
    5 A2u 3052 2896 0.949 40 101
    6 A2u 1413 1379 0.976 40 102
    7 Eg 3113 2969 0.954 40 103
    8 Eg 1516 1468 0.968 40 104
    9 Eg 1230 1190 0.968 40 105
    10 Eu 3135 2985 0.952 40 106
    11 Eu 1517 1469 0.968 40 107
    12 Eu 825 822 0.996 40 108

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 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