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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at QCISD/aug-cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.962 ± 0.017 27 127 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4403 4401 1.000 1 1
LiH Lithium Hydride 1 Σ 1386 1405 1.014 2 2
Li2 Lithium diatomic 1 Σg 345 351 1.019 3 3
Na2 Sodium diatomic 1 Σg 151 159 1.050 4 4
N2 Nitrogen diatomic 1 Σg 2385 2359 0.989 5 5
OH Hydroxyl radical 1 Σ 3750 3738 0.997 6 6
CO Carbon monoxide 1 Σ 2180 2170 0.996 7 7
HF Hydrogen fluoride 1 Σ 4159 4138 0.995 8 8
F2 Fluorine diatomic 1 Σg 1007 917 0.911 9 9
HCl Hydrogen chloride 1 Σ 3009 2991 0.994 10 10
AlCl Aluminum monochloride 1 Σ 473 482 1.018 11 11
BeH2 beryllium dihydride 2 Σu 2234 2159 0.966 12 12
    3 Πu 710 698 0.983 12 13
H2O Water 1 A1 3848 3657 0.950 13 14
    2 A1 1659 1595 0.962 13 15
    3 B2 3954 3756 0.950 13 16
CO2 Carbon dioxide 1 Σg 1368 1333 0.974 14 17
    2 Σu 2393 2349 0.981 14 18
    3 Πu 682 667 0.978 14 19
SO2 Sulfur dioxide 1 A1 1185 1151 0.972 15 20
    2 A1 523 518 0.989 15 21
    3 B2 1374 1362 0.991 15 22
C2H2 Acetylene 1 Σg 3525 3374 0.957 16 23
    2 Σg 2035 1974 0.970 16 24
    3 Σu 3413 3289 0.964 16 25
    4 Πg 632 612 0.969 16 26
    5 Πu 769 730 0.949 16 27
NH3 Ammonia 1 A1 3494 3337 0.955 17 28
    2 A1 1068 950 0.890 17 29
    3 E 3620 3444 0.951 17 30
    4 E 1686 1627 0.965 17 31
H2CO Formaldehyde 1 A1 2954 2782 0.942 18 32
    2 A1 1803 1746 0.969 18 33
    3 A1 1545 1500 0.971 18 34
    4 B1 1204 1167 0.969 18 35
    5 B2 3021 2843 0.941 18 36
    6 B2 1275 1249 0.980 18 37
BF3 Borane, trifluoro- 1 A1' 899 888 0.988 19 38
    2 A2" 698 691 0.991 19 39
    3 E' 1485 1449 0.976 19 40
    4 E' 481 480 0.999 19 41
NF3 Nitrogen trifluoride 1 A1 1078 1032 0.958 20 42
    2 A1 676 647 0.956 20 43
    3 E 982 907 0.924 20 44
    4 E 515 492 0.955 20 45
AlF3 Aluminum trifluoride 1 A1' 694 690 0.994 21 46
    2 A2" 300 297 0.991 21 47
    3 E' 958 935 0.976 21 48
    4 E' 245 263 1.074 21 49
CH4 Methane 1 A1 3042 2917 0.959 22 50
    2 E 1584 1534 0.969 22 51
    3 T2 3158 3019 0.956 22 52
    4 T2 1363 1306 0.958 22 53
C2H4 Ethylene 1 Ag 3172 3026 0.954 23 54
    2 Ag 1694 1623 0.958 23 55
    3 Ag 1382 1342 0.971 23 56
    4 Au 1037 1023 0.987 23 57
    5 B1u 3152 2989 0.948 23 58
    6 B1u 1487 1444 0.971 23 59
    7 B2g 956 940 0.982 23 60
    8 B2u 3258 3105 0.953 23 61
    9 B2u 829 826 0.997 23 62
    10 B3g 3231 3086 0.955 23 63
    11 B3g 1253 1217 0.971 23 64
    12 B3u 979 949 0.970 23 65
C2H6 Ethane 1 A1g 3049 2954 0.969 24 66
    2 A1g 1445 1388 0.960 24 67
    3 A1g 1021 995 0.975 24 68
    4 A1u 310 289 0.931 24 69
    5 A2u 3048 2896 0.950 24 70
    6 A2u 1427 1379 0.966 24 71
    7 Eg 3105 2969 0.956 24 72
    8 Eg 1527 1468 0.962 24 73
    9 Eg 1239 1190 0.960 24 74
    10 Eu 3128 2985 0.954 24 75
    11 Eu 1528 1469 0.961 24 76
    12 Eu 831 822 0.990 24 77
C3H5 Allyl radical 1 A1 3267 3114 0.953 25 78
    2 A1 3175 3048 0.960 25 79
    4 A1 1535 1488 0.969 25 80
    5 A1 1282 1245 0.971 25 81
    6 A1 1042 1066 1.023 25 82
    7 A1 423 427 1.010 25 83
    9 A2 547 549 1.003 25 84
    10 B1 999 968 0.969 25 85
    11 B1 802 802 1.000 25 86
    12 B1 526 518 0.984 25 87
    13 B2 3264 3105 0.951 25 88
    14 B2 3162 3016 0.954 25 89
    15 B2 1523 1463 0.961 25 90
    16 B2 1428 1389 0.973 25 91
    17 B2 1186 1182 0.997 25 92
C3H6 Cyclopropane 1 A1' 3170 3038 0.958 26 93
    2 A1' 1545 1479 0.958 26 94
    3 A1' 1226 1188 0.969 26 95
    4 A1" 1166 1126 0.966 26 96
    5 A2' 1099 1070 0.974 26 97
    6 A2" 3259 3103 0.952 26 98
    7 A2" 857 854 0.997 26 99
    8 E' 3158 3025 0.958 26 100
    9 E' 1490 1438 0.965 26 101
    10 E' 1067 1029 0.964 26 102
    11 E' 902 866 0.960 26 103
    12 E" 3239 3082 0.952 26 104
    13 E" 1223 1188 0.971 26 105
    14 E" 743 739 0.995 26 106
CH2CHCH3 Propene 1 A' 3242 3090 0.953 27 107
    2 A' 3165 3013 0.952 27 108
    3 A' 3152 2991 0.949 27 109
    4 A' 3124 2954 0.945 27 110
    5 A' 3043 2871 0.944 27 111
    6 A' 1722 1650 0.958 27 112
    7 A' 1518 1470 0.968 27 113
    8 A' 1469 1420 0.967 27 114
    9 A' 1428 1378 0.965 27 115
    10 A' 1334 1297 0.972 27 116
    11 A' 1205 1171 0.972 27 117
    12 A' 952 963 1.011 27 118
    13 A' 938 920 0.980 27 119
    14 A' 422 428 1.014 27 120
    15 A" 3101 2954 0.953 27 121
    16 A" 1505 1443 0.959 27 122
    17 A" 1084 1045 0.964 27 123
    18 A" 1027 991 0.965 27 124
    19 A" 944 912 0.966 27 125
    20 A" 591 578 0.978 27 126
    21 A" 204 174 0.854 27 127

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 90 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 80 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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