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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at QCISD(T)/aug-cc-pVDZ
Scale factor How many Source
Molecules Vibrations
0.978 ± 0.028 32 157 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4344 4401 1.013 1 1
LiH Lithium Hydride 1 Σ 1344 1405 1.046 2 2
Li2 Lithium diatomic 1 Σg 339 351 1.037 3 3
Na2 Sodium diatomic 1 Σg 149 159 1.067 4 4
CH Methylidyne 1 Σ 3078 3145 1.022 5 5
Si2 Silicon diatomic 1 Σg 522 511 0.978 6 6
NH Imidogen 1 Σ 3302 3314 1.004 7 7
N2 Nitrogen diatomic 1 Σg 2313 2359 1.020 8 8
PH phosphorus monohydride 1 Σ 2354 2415 1.026 9 9
OH Hydroxyl radical 1 Σ 3678 3738 1.016 10 10
CO Carbon monoxide 1 Σ 2092 2170 1.037 11 11
SO Sulfur monoxide 1 Σ 1065 1151 1.081 12 12
    1 Σ 1003 1069 1.065 12 13
HF Hydrogen fluoride 1 Σ 4079 4138 1.015 13 14
F2 Fluorine diatomic 1 Σg 831 917 1.104 14 15
HCl Hydrogen chloride 1 Σ 2970 2991 1.007 15 16
BeH2 beryllium dihydride 2 Σu 2229 2159 0.968 16 17
    3 Πu 724 698 0.964 16 18
H2O Water 1 A1 3784 3657 0.966 17 19
    2 A1 1637 1595 0.974 17 20
    3 B2 3904 3756 0.962 17 21
CO2 Carbon dioxide 1 Σg 1307 1333 1.020 18 22
    2 Σu 2328 2349 1.009 18 23
    3 Πu 656 667 1.017 18 24
OCS Carbonyl sulfide 1 Σ 2037 2062 1.012 19 25
    2 Σ 847 859 1.014 19 26
    3 Π 508 520 1.023 19 27
SO2 Sulfur dioxide 1 A1 1032 1151 1.115 20 28
    2 A1 470 518 1.101 20 29
    3 B2 1201 1362 1.134 20 30
C2H2 Acetylene 1 Σg 3479 3374 0.970 21 31
    2 Σg 1967 1974 1.004 21 32
    3 Σu 3385 3289 0.972 21 33
    4 Πg 364 612 1.684 21 34
    5 Πu 690 730 1.058 21 35
NH3 Ammonia 1 A1 3432 3337 0.972 22 36
    2 A1 1070 950 0.888 22 37
    3 E 3570 3444 0.965 22 38
    4 E 1650 1627 0.986 22 39
H2CO Formaldehyde 1 A1 2928 2782 0.950 23 40
    2 A1 1734 1746 1.007 23 41
    3 A1 1514 1500 0.991 23 42
    4 B1 1166 1167 1.001 23 43
    5 B2 3004 2843 0.946 23 44
    6 B2 1243 1249 1.005 23 45
BF3 Borane, trifluoro- 1 A1' 838 888 1.060 24 46
    2 A2" 707 691 0.977 24 47
    3 E' 1400 1449 1.035 24 48
    4 E' 456 480 1.052 24 49
AlF3 Aluminum trifluoride 1 A1' 665 690 1.037 25 50
    2 A2" 293 297 1.014 25 51
    3 E' 924 935 1.012 25 52
    4 E' 245 263 1.075 25 53
CH4 Methane 1 A1 3017 2917 0.967 26 54
    2 E 1535 1534 1.000 26 55
    3 T2 3144 3019 0.960 26 56
    4 T2 1319 1306 0.990 26 57
C2H4 Ethylene 1 Ag 3148 3026 0.961 27 58
    2 Ag 1653 1623 0.982 27 59
    3 Ag 1352 1342 0.993 27 60
    4 Au 1016 1023 1.007 27 61
    5 B1u 3130 2989 0.955 27 62
    6 B1u 1459 1444 0.989 27 63
    7 B2g 927 940 1.014 27 64
    8 B2u 3245 3105 0.957 27 65
    9 B2u 813 826 1.016 27 66
    10 B3g 3217 3086 0.959 27 67
    11 B3g 1223 1217 0.995 27 68
    12 B3u 957 949 0.992 27 69
C2H6 Ethane 1 A1g 3023 2954 0.977 28 70
    2 A1g 1408 1388 0.986 28 71
    3 A1g 1011 995 0.984 28 72
    4 A1u 312 289 0.926 28 73
    5 A2u 3018 2896 0.959 28 74
    6 A2u 1380 1379 1.000 28 75
    7 Eg 3085 2969 0.963 28 76
    8 Eg 1483 1468 0.990 28 77
    9 Eg 1206 1190 0.987 28 78
    10 Eu 3106 2985 0.961 28 79
    11 Eu 1484 1469 0.990 28 80
    12 Eu 809 822 1.016 28 81
C3H5 Allyl radical 1 A1 3249 3114 0.958 29 82
    2 A1 3156 3048 0.966 29 83
    4 A1 1512 1488 0.984 29 84
    5 A1 1259 1245 0.989 29 85
    6 A1 1025 1066 1.040 29 86
    7 A1 420 427 1.017 29 87
    9 A2 546 549 1.005 29 88
    10 B1 982 968 0.986 29 89
    11 B1 790 802 1.015 29 90
    12 B1 524 518 0.988 29 91
    13 B2 3246 3105 0.957 29 92
    14 B2 3139 3016 0.961 29 93
    15 B2 1504 1463 0.972 29 94
    16 B2 1405 1389 0.989 29 95
    17 B2 1185 1182 0.997 29 96
C3H6 Cyclopropane 1 A1' 3140 3038 0.967 30 97
    2 A1' 1506 1479 0.982 30 98
    3 A1' 1201 1188 0.989 30 99
    4 A1" 1136 1126 0.991 30 100
    5 A2' 1050 1070 1.019 30 101
    6 A2" 3236 3103 0.959 30 102
    7 A2" 837 854 1.020 30 103
    8 E' 3128 3025 0.967 30 104
    9 E' 1453 1438 0.990 30 105
    10 E' 1031 1029 0.998 30 106
    11 E' 876 866 0.989 30 107
    12 E" 3216 3082 0.958 30 108
    13 E" 1193 1188 0.995 30 109
    14 E" 722 739 1.024 30 110
CH2CHCH3 Propene 1 A' 3225 3090 0.958 31 111
    2 A' 3143 3013 0.959 31 112
    3 A' 3127 2991 0.956 31 113
    4 A' 3100 2954 0.953 31 114
    5 A' 3010 2871 0.954 31 115
    6 A' 1679 1650 0.983 31 116
    7 A' 1476 1470 0.996 31 117
    8 A' 1437 1420 0.988 31 118
    9 A' 1384 1378 0.996 31 119
    10 A' 1305 1297 0.994 31 120
    11 A' 1178 1171 0.994 31 121
    12 A' 928 963 1.037 31 122
    13 A' 925 920 0.995 31 123
    14 A' 414 428 1.034 31 124
    15 A" 3076 2954 0.960 31 125
    16 A" 1458 1443 0.989 31 126
    17 A" 1046 1045 0.999 31 127
    18 A" 987 991 1.004 31 128
    19 A" 911 912 1.001 31 129
    20 A" 570 578 1.015 31 130
    21 A" 198 174 0.878 31 131
CH3CHClCH3 Propane, 2-chloro- 1 A' 3124 3005 0.962 32 132
    2 A' 3102 2955 0.953 32 133
    3 A' 3078 2927 0.951 32 134
    4 A' 3019 2878 0.953 32 135
    5 A' 1486 1472 0.991 32 136
    6 A' 1472 1454 0.988 32 137
    7 A' 1399 1390 0.994 32 138
    8 A' 1272 1270 0.999 32 139
    9 A' 1176 1163 0.989 32 140
    10 A' 1065 1065 1.000 32 141
    11 A' 901 888 0.985 32 142
    12 A' 621 633 1.019 32 143
    13 A' 417 418 1.001 32 144
    14 A' 334 336 1.006 32 145
    15 A' 266 253 0.950 32 146
    16 A" 3120 2997 0.961 32 147
    17 A" 3094 2985 0.965 32 148
    18 A" 3015 2947 0.977 32 149
    19 A" 1465 1472 1.004 32 150
    20 A" 1460 1454 0.996 32 151
    21 A" 1390 1377 0.991 32 152
    22 A" 1342 1334 0.994 32 153
    23 A" 1152 1123 0.975 32 154
    24 A" 943 972 1.030 32 155
    25 A" 923 936 1.014 32 156
    26 A" 321 317 0.987 32 157
    27 A" 233 276 1.184 32 158

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