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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP4/cc-pVDZ
Scale factor How many Source
Molecules Vibrations
0.967 ± 0.031 27 150 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4417 4401 0.996 1 1
LiH Lithium Hydride 1 Σ 1385 1405 1.015 2 2
Li2 Lithium diatomic 1 Σg 341 351 1.031 3 3
Na2 Sodium diatomic 1 Σg 153 159 1.039 4 4
N2 Nitrogen diatomic 1 Σg 2198 2359 1.073 5 5
OH Hydroxyl radical 1 Σ 3736 3738 1.000 6 6
CO Carbon monoxide 1 Σ 1992 2170 1.089 7 7
CS carbon monosulfide 1 Σ 1143 1285 1.124 8 8
HF Hydrogen fluoride 1 Σ 4161 4138 0.995 9 9
F2 Fluorine diatomic 1 Σg 817 917 1.123 10 10
HCl Hydrogen chloride 1 Σ 3036 2991 0.985 11 11
BeH2 beryllium dihydride 2 Σu 2261 2159 0.955 12 12
    3 Πu 727 698 0.960 12 13
H2O Water 1 A1 3832 3657 0.954 13 14
    2 A1 1689 1595 0.944 13 15
    3 B2 3939 3756 0.953 13 16
CO2 Carbon dioxide 1 Σg 1259 1333 1.059 14 17
    2 Σu 2352 2349 0.999 14 18
    3 Πu 626 667 1.065 14 19
SO2 Sulfur dioxide 1 A1 938 1151 1.227 15 20
    2 A1 458 518 1.130 15 21
    3 B2 1145 1362 1.189 15 22
C2H2 Acetylene 1 Σg 3507 3374 0.962 16 23
    2 Σg 1956 1974 1.009 16 24
    3 Σu 3419 3289 0.962 16 25
    4 Πg 523 612 1.171 16 26
    5 Πu 737 730 0.990 16 27
NH3 Ammonia 1 A1 3446 3337 0.968 17 28
    2 A1 1179 950 0.806 17 29
    3 E 3576 3444 0.963 17 30
    4 E 1688 1627 0.964 17 31
H2CO Formaldehyde 1 A1 2914 2782 0.955 18 32
    2 A1 1763 1746 0.990 18 33
    3 A1 1527 1500 0.983 18 34
    4 B1 1177 1167 0.992 18 35
    5 B2 2971 2843 0.957 18 36
    6 B2 1260 1249 0.991 18 37
BF3 Borane, trifluoro- 1 A1' 858 888 1.035 19 38
    2 A2" 706 691 0.979 19 39
    3 E' 1459 1449 0.993 19 40
    4 E' 479 480 1.003 19 41
AlF3 Aluminum trifluoride 1 A1' 665 690 1.038 20 42
    2 A2" 292 297 1.016 20 43
    3 E' 938 935 0.996 20 44
    4 E' 233 263 1.128 20 45
CH4 Methane 1 A1 3050 2917 0.956 21 46
    2 E 1553 1534 0.988 21 47
    3 T2 3189 3019 0.947 21 48
    4 T2 1335 1306 0.978 21 49
C2H4 Ethylene 1 Ag 3172 3026 0.954 22 50
    2 Ag 1671 1623 0.971 22 51
    3 Ag 1360 1342 0.987 22 52
    4 Au 1042 1023 0.982 22 53
    5 B1u 3153 2989 0.948 22 54
    6 B1u 1461 1444 0.988 22 55
    7 B2g 914 940 1.028 22 56
    8 B2u 3270 3105 0.949 22 57
    9 B2u 818 826 1.010 22 58
    10 B3g 3244 3086 0.951 22 59
    11 B3g 1229 1217 0.990 22 60
    12 B3u 955 949 0.994 22 61
C2H6 Ethane 1 A1g 3055 2954 0.967 23 62
    2 A1g 1427 1388 0.973 23 63
    3 A1g 1027 995 0.968 23 64
    4 A1u 326 289 0.886 23 65
    5 A2u 3050 2896 0.949 23 66
    6 A2u 1395 1379 0.988 23 67
    7 Eg 3127 2969 0.950 23 68
    8 Eg 1495 1468 0.982 23 69
    9 Eg 1218 1190 0.977 23 70
    10 Eu 3148 2985 0.948 23 71
    11 Eu 1498 1469 0.981 23 72
    12 Eu 817 822 1.006 23 73
C3H5 Allyl radical 1 A1 3285 3114 0.948 24 74
    2 A1 3183 3048 0.958 24 75
    4 A1 1533 1488 0.971 24 76
    5 A1 1289 1245 0.966 24 77
    6 A1 1052 1066 1.013 24 78
    7 A1 427 427 0.999 24 79
    9 A2 583 549 0.942 24 80
    10 B1 1043 968 0.929 24 81
    11 B1 808 802 0.992 24 82
    12 B1 551 518 0.941 24 83
    13 B2 3282 3105 0.946 24 84
    14 B2 3170 3016 0.951 24 85
    15 B2 1500 1463 0.975 24 86
    16 B2 1409 1389 0.986 24 87
    17 B2 1154 1182 1.025 24 88
C3H6 Cyclopropane 1 A1' 3163 3038 0.960 25 89
    2 A1' 1520 1479 0.973 25 90
    3 A1' 1219 1188 0.974 25 91
    4 A1" 1151 1126 0.978 25 92
    5 A2' 1072 1070 0.998 25 93
    6 A2" 3262 3103 0.951 25 94
    7 A2" 849 854 1.006 25 95
    8 E' 3151 3025 0.960 25 96
    9 E' 1459 1438 0.986 25 97
    10 E' 1060 1029 0.971 25 98
    11 E' 897 866 0.965 25 99
    12 E" 3242 3082 0.951 25 100
    13 E" 1205 1188 0.986 25 101
    14 E" 730 739 1.012 25 102
CH2CHCH3 Propene 1 A' 3253 3090 0.950 26 103
    2 A' 3164 3013 0.952 26 104
    3 A' 3151 2991 0.949 26 105
    4 A' 3138 2954 0.941 26 106
    5 A' 3042 2871 0.944 26 107
    6 A' 1698 1650 0.972 26 108
    7 A' 1485 1470 0.990 26 109
    8 A' 1445 1420 0.983 26 110
    9 A' 1397 1378 0.986 26 111
    10 A' 1308 1297 0.992 26 112
    11 A' 1185 1171 0.988 26 113
    12 A' 937 963 1.028 26 114
    13 A' 933 920 0.986 26 115
    14 A' 416 428 1.030 26 116
    15 A" 3117 2954 0.948 26 117
    16 A" 1472 1443 0.981 26 118
    17 A" 1057 1045 0.989 26 119
    18 A" 1008 991 0.983 26 120
    19 A" 906 912 1.006 26 121
    20 A" 575 578 1.005 26 122
    21 A" 200 174 0.868 26 123
CH3CHClCH3 Propane, 2-chloro- 1 A' 3162 3005 0.950 27 124
    2 A' 3144 2955 0.940 27 125
    3 A' 3095 2927 0.946 27 126
    4 A' 3053 2878 0.943 27 127
    5 A' 1496 1472 0.984 27 128
    6 A' 1483 1454 0.981 27 129
    7 A' 1411 1390 0.985 27 130
    8 A' 1289 1270 0.986 27 131
    9 A' 1186 1163 0.980 27 132
    10 A' 1078 1065 0.988 27 133
    11 A' 915 888 0.971 27 134
    12 A' 645 633 0.982 27 135
    13 A' 420 418 0.995 27 136
    14 A' 337 336 0.996 27 137
    15 A' 279 253 0.907 27 138
    16 A" 3159 2997 0.949 27 139
    17 A" 3138 2985 0.951 27 140
    18 A" 3050 2947 0.966 27 141
    19 A" 1476 1472 0.997 27 142
    20 A" 1472 1454 0.988 27 143
    21 A" 1402 1377 0.982 27 144
    22 A" 1354 1334 0.985 27 145
    23 A" 1161 1123 0.968 27 146
    24 A" 953 972 1.019 27 147
    25 A" 931 936 1.006 27 148
    26 A" 323 317 0.981 27 149
    27 A" 247 276 1.117 27 150

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