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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at QCISD(T)/aug-cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.973 ± 0.021 30 129 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4402 4401 1.000 1 1
LiH Lithium Hydride 1 Σ 1387 1405 1.013 2 2
Li2 Lithium diatomic 1 Σg 345 351 1.019 3 3
Na2 Sodium diatomic 1 Σg 151 159 1.050 4 4
CH Methylidyne 1 Σ 3098 3145 1.015 5 5
NH Imidogen 1 Σ 3316 3314 0.999 6 6
N2 Nitrogen diatomic 1 Σg 2333 2359 1.011 7 7
PH phosphorus monohydride 1 Σ 2374 2415 1.017 8 8
OH Hydroxyl radical 1 Σ 3710 3738 1.008 9 9
CO Carbon monoxide 1 Σ 2132 2170 1.018 10 10
SO Sulfur monoxide 1 Σ 1130 1151 1.018 11 11
    1 Σ 1074 1069 0.995 11 12
HF Hydrogen fluoride 1 Σ 4122 4138 1.004 12 13
F2 Fluorine diatomic 1 Σg 917 917 1.000 13 14
HCl Hydrogen chloride 1 Σ 2990 2991 1.000 14 15
BeH2 beryllium dihydride 2 Σu 2231 2159 0.968 15 16
    3 Πu 709 698 0.985 15 17
H2O Water 1 A1 3808 3657 0.960 16 18
    2 A1 1645 1595 0.970 16 19
    3 B2 3917 3756 0.959 16 20
CO2 Carbon dioxide 1 Σg 1332 1333 1.000 17 21
    2 Σu 2363 2349 0.994 17 22
    3 Πu 660 667 1.010 17 23
OCS Carbonyl sulfide 1 Σ 2068 2062 0.997 18 24
    2 Σ 861 859 0.998 18 25
    3 Π 518 520 1.003 18 26
SO2 Sulfur dioxide 1 A1 1124 1151 1.025 19 27
    2 A1 504 518 1.028 19 28
    3 B2 1320 1362 1.032 19 29
C2H2 Acetylene 1 Σg 3503 3374 0.963 20 30
    2 Σg 1992 1974 0.991 20 31
    3 Σu 3395 3289 0.969 20 32
    4 Πg 591 612 1.036 20 33
    5 Πu 747 730 0.977 20 34
NH3 Ammonia 1 A1 3463 3337 0.964 21 35
    2 A1 1063 950 0.893 21 36
    3 E 3592 3444 0.959 21 37
    4 E 1672 1627 0.973 21 38
H2CO Formaldehyde 1 A1 2927 2782 0.950 22 39
    2 A1 1762 1746 0.991 22 40
    3 A1 1528 1500 0.982 22 41
    4 B1 1181 1167 0.989 22 42
    5 B2 2994 2843 0.950 22 43
    6 B2 1260 1249 0.991 22 44
BF3 Borane, trifluoro- 1 A1' 889 888 0.999 23 45
    2 A2" 691 691 1.000 23 46
    3 E' 1470 1449 0.986 23 47
    4 E' 476 480 1.009 23 48
AlF3 Aluminum trifluoride 1 A1' 687 690 1.005 24 49
    2 A2" 297 297 1.000 24 50
    3 E' 949 935 0.985 24 51
    4 E' 243 263 1.083 24 52
CH4 Methane 1 A1 3027 2917 0.964 25 53
    2 E 1573 1534 0.975 25 54
    3 T2 3147 3019 0.959 25 55
    4 T2 1350 1306 0.967 25 56
C2H4 Ethylene 1 Ag 3153 3026 0.960 26 57
    2 Ag 1664 1623 0.975 26 58
    3 Ag 1364 1342 0.984 26 59
    4 Au 1020 1023 1.003 26 60
    5 B1u 3134 2989 0.954 26 61
    6 B1u 1471 1444 0.981 26 62
    7 B2g 929 940 1.012 26 63
    8 B2u 3241 3105 0.958 26 64
    9 B2u 817 826 1.011 26 65
    10 B3g 3214 3086 0.960 26 66
    11 B3g 1240 1217 0.982 26 67
    12 B3u 959 949 0.990 26 68
C2H6 Ethane 1 A1g 3032 2954 0.974 27 69
    2 A1g 1428 1388 0.972 27 70
    3 A1g 1009 995 0.986 27 71
    4 A1u 307 289 0.941 27 72
    5 A2u 3030 2896 0.956 27 73
    6 A2u 1412 1379 0.977 27 74
    7 Eg 3090 2969 0.961 27 75
    8 Eg 1515 1468 0.969 27 76
    9 Eg 1226 1190 0.971 27 77
    10 Eu 3113 2985 0.959 27 78
    11 Eu 1516 1469 0.969 27 79
    12 Eu 822 822 1.000 27 80
C3H5 Allyl radical 1 A1 3249 3114 0.958 28 81
    2 A1 3152 3048 0.967 28 82
    4 A1 1521 1488 0.978 28 83
    5 A1 1270 1245 0.980 28 84
    6 A1 1034 1066 1.031 28 85
    7 A1 420 427 1.017 28 86
    9 A2 542 549 1.014 28 87
    10 B1 993 968 0.975 28 88
    11 B1 794 802 1.009 28 89
    12 B1 518 518 1.000 28 90
    13 B2 3246 3105 0.957 28 91
    14 B2 3145 3016 0.959 28 92
    15 B2 1512 1463 0.968 28 93
    16 B2 1417 1389 0.980 28 94
    17 B2 1185 1182 0.998 28 95
C3H6 Cyclopropane 1 A1' 3151 3038 0.964 29 96
    2 A1' 1524 1479 0.970 29 97
    3 A1' 1208 1188 0.983 29 98
    4 A1" 1152 1126 0.977 29 99
    5 A2' 1077 1070 0.994 29 100
    6 A2" 3242 3103 0.957 29 101
    7 A2" 846 854 1.009 29 102
    8 E' 3140 3025 0.963 29 103
    9 E' 1474 1438 0.976 29 104
    10 E' 1047 1029 0.983 29 105
    11 E' 887 866 0.977 29 106
    12 E" 3222 3082 0.957 29 107
    13 E" 1208 1188 0.983 29 108
    14 E" 731 739 1.011 29 109
CH2CHCH3 Propene 1 A' 3222 3090 0.959 30 110
    2 A' 3142 3013 0.959 30 111
    3 A' 3130 2991 0.956 30 112
    4 A' 3107 2954 0.951 30 113
    5 A' 3023 2871 0.950 30 114
    6 A' 1688 1650 0.977 30 115
    7 A' 1504 1470 0.977 30 116
    8 A' 1451 1420 0.979 30 117
    9 A' 1411 1378 0.977 30 118
    10 A' 1317 1297 0.985 30 119
    11 A' 1190 1171 0.984 30 120
    12 A' 940 963 1.025 30 121
    13 A' 927 920 0.992 30 122
    14 A' 415 428 1.031 30 123
    15 A" 3084 2954 0.958 30 124
    16 A" 1491 1443 0.968 30 125
    17 A" 1068 1045 0.979 30 126
    18 A" 1008 991 0.983 30 127
    19 A" 920 912 0.992 30 128
    20 A" 579 578 0.997 30 129
    21 A" 199 174 0.873 30 130

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 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