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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP3/6-31G
Scale factor How many Source
Molecules Vibrations
0.966 ± 0.046 23 105 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4460 4401 0.987 1 1
LiH Lithium Hydride 1 Σ 1329 1405 1.058 2 2
Na2 Sodium diatomic 1 Σg 153 159 1.043 3 3
N2 Nitrogen diatomic 1 Σg 2476 2359 0.953 4 4
OH Hydroxyl radical 1 Σ 3522 3738 1.061 5 5
CO Carbon monoxide 1 Σ 2169 2170 1.000 6 6
HF Hydrogen fluoride 1 Σ 3822 4138 1.083 7 7
F2 Fluorine diatomic 1 Σg 887 917 1.034 8 8
HCl Hydrogen chloride 1 Σ 2707 2991 1.105 9 9
Cl2 Chlorine diatomic 1 Σg 424 560 1.320 10 10
H2O Water 1 A1 3695 3657 0.990 11 11
    2 A1 1684 1595 0.947 11 12
    3 B2 3849 3756 0.976 11 13
CO2 Carbon dioxide 1 Σg 1334 1333 1.000 12 14
    2 Σu 2275 2349 1.033 12 15
    3 Πu 559 667 1.193 12 16
SO2 Sulfur dioxide 1 A1 958 1151 1.202 13 17
    2 A1 414 518 1.250 13 18
    3 B2 1145 1362 1.189 13 19
C2H2 Acetylene 1 Σg 3538 3374 0.954 14 20
    2 Σg 2066 1974 0.956 14 21
    3 Σu 3435 3289 0.958 14 22
    4 Πg 460 612 1.329 14 23
    5 Πu 744 730 0.982 14 24
NH3 Ammonia 1 A1 3567 3337 0.936 15 25
    2 A1 747 950 1.272 15 26
    3 E 3748 3444 0.919 15 27
    4 E 1754 1627 0.928 15 28
H2CO Formaldehyde 1 A1 3027 2782 0.919 16 29
    2 A1 1747 1746 1.000 16 30
    3 A1 1580 1500 0.949 16 31
    4 B1 1190 1167 0.981 16 32
    5 B2 3110 2843 0.914 16 33
    6 B2 1293 1249 0.966 16 34
BF3 Borane, trifluoro- 1 A1' 828 888 1.072 17 35
    2 A2" 642 691 1.076 17 36
    3 E' 1421 1449 1.020 17 37
    4 E' 447 480 1.073 17 38
AlF3 Aluminum trifluoride 1 A1' 669 690 1.031 18 39
    2 A2" 288 297 1.030 18 40
    3 E' 951 935 0.983 18 41
    4 E' 266 263 0.989 18 42
CH4 Methane 1 A1 3050 2917 0.957 19 43
    2 E 1606 1534 0.955 19 44
    3 T2 3169 3019 0.953 19 45
    4 T2 1435 1306 0.910 19 46
C2H4 Ethylene 1 Ag 3176 3026 0.953 20 47
    2 Ag 1713 1623 0.947 20 48
    3 Ag 1421 1342 0.944 20 49
    4 Au 1061 1023 0.964 20 50
    5 B1u 3154 2989 0.948 20 51
    6 B1u 1543 1444 0.935 20 52
    7 B2g 953 940 0.986 20 53
    8 B2u 3258 3105 0.953 20 54
    9 B2u 869 826 0.951 20 55
    10 B3g 3230 3086 0.955 20 56
    11 B3g 1283 1217 0.949 20 57
    12 B3u 992 949 0.957 20 58
C2H6 Ethane 1 A1g 3052 2954 0.968 21 59
    2 A1g 1494 1388 0.929 21 60
    3 A1g 1020 995 0.976 21 61
    4 A1u 320 289 0.903 21 62
    5 A2u 3049 2896 0.950 21 63
    6 A2u 1488 1379 0.927 21 64
    7 Eg 3108 2969 0.955 21 65
    8 Eg 1565 1468 0.938 21 66
    9 Eg 1284 1190 0.927 21 67
    10 Eu 3132 2985 0.953 21 68
    11 Eu 1571 1469 0.935 21 69
    12 Eu 858 822 0.958 21 70
C3H6 Cyclopropane 1 A1' 3181 3038 0.955 22 71
    2 A1' 1579 1479 0.937 22 72
    3 A1' 1224 1188 0.970 22 73
    4 A1" 1205 1126 0.934 22 74
    5 A2' 1176 1070 0.910 22 75
    6 A2" 3267 3103 0.950 22 76
    7 A2" 892 854 0.957 22 77
    8 E' 3167 3025 0.955 22 78
    9 E' 1549 1438 0.928 22 79
    10 E' 1163 1029 0.885 22 80
    11 E' 895 866 0.967 22 81
    12 E" 3245 3082 0.950 22 82
    13 E" 1264 1188 0.940 22 83
    14 E" 796 739 0.928 22 84
CH2CHCH3 Propene 1 A' 3239 3090 0.954 23 85
    2 A' 3160 3013 0.954 23 86
    3 A' 3147 2991 0.950 23 87
    4 A' 3115 2954 0.948 23 88
    5 A' 3038 2871 0.945 23 89
    6 A' 1735 1650 0.951 23 90
    7 A' 1566 1470 0.939 23 91
    8 A' 1513 1420 0.939 23 92
    9 A' 1486 1378 0.927 23 93
    10 A' 1374 1297 0.944 23 94
    11 A' 1232 1171 0.950 23 95
    12 A' 992 963 0.971 23 96
    13 A' 941 920 0.978 23 97
    14 A' 436 428 0.982 23 98
    15 A" 3099 2954 0.953 23 99
    16 A" 1547 1443 0.933 23 100
    17 A" 1122 1045 0.931 23 101
    18 A" 1031 991 0.962 23 102
    19 A" 939 912 0.971 23 103
    20 A" 592 578 0.976 23 104
    21 A" 188 174 0.927 23 105

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 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