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Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.B.3.b. (XIII.C.2.)

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)=FULL/cc-pCVDZ

Scale factor How many Source
Molecules Vibrations
0.969 ± 0.024 58 191 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2926 2782 0.951 1 1
    2 A1 1789 1746 0.976 1 2
    3 A1 1538 1500 0.976 1 3
    4 B1 1179 1167 0.990 1 4
    5 B2 2989 2843 0.951 1 5
    6 B2 1268 1249 0.985 1 6
HCOOH Formic acid 1 A' 3746 3570 0.953 2 7
    2 A' 3085 2943 0.954 2 8
    3 A' 1845 1770 0.959 2 9
    4 A' 1417 1387 0.979 2 10
    5 A' 1337 1229 0.919 2 11
    6 A' 1149 1105 0.962 2 12
    7 A' 631 625 0.991 2 13
    8 A" 1057 1033 0.977 2 14
    9 A" 694 638 0.919 2 15
CH4 Methane 1 A1 3042 2917 0.959 3 16
    2 E 1554 1534 0.987 3 17
    3 T2 3179 3019 0.950 3 18
    4 T2 1336 1306 0.978 3 19
C2H6 Ethane 1 A1g 3050 2896 0.950 4 20
    2 A1g 1429 1388 0.972 4 21
    3 A1g 1026 995 0.970 4 22
    4 A1u 326 289 0.886 4 23
    5 A2u 3045 2915 0.957 4 24
    6 A2u 1396 1370 0.981 4 25
    7 Eg 3119 2969 0.952 4 26
    8 Eg 1496 1468 0.981 4 27
    9 Eg 1219 1190 0.976 4 28
    10 Eu 3140 2974 0.947 4 29
    11 Eu 1499 1460 0.974 4 30
    12 Eu 818 822 1.005 4 31
C2H4 Ethylene 1 Ag 3166 3026 0.956 5 32
    2 Ag 1673 1623 0.970 5 33
    3 Ag 1359 1342 0.987 5 34
    4 Au 1033 1023 0.990 5 35
    5 B1u 3147 2989 0.950 5 36
    6 B1u 1463 1444 0.987 5 37
    7 B2g 913 940 1.030 5 38
    8 B2u 3263 3105 0.952 5 39
    9 B2u 820 826 1.007 5 40
    10 B3g 3237 3086 0.953 5 41
    11 B3g 1230 1217 0.989 5 42
    12 B3u 952 949 0.997 5 43
C2H2 Acetylene 1 Σg 3502 3374 0.963 6 44
    2 Σg 1986 1974 0.994 6 45
    3 Σu 3411 3289 0.964 6 46
    4 Πg 537 612 1.140 6 47
    5 Πu 738 730 0.990 6 48
CH3Cl Methyl chloride 1 A1 3083 2966 0.962 7 49
    2 A1 1381 1355 0.981 7 50
    3 A1 748 732 0.979 7 51
    4 E 3196 3042 0.952 7 52
    5 E 1479 1455 0.983 7 53
    6 E 1027 1015 0.989 7 54
HCN Hydrogen cyanide 1 Σ 3449 3312 0.960 8 55
    2 Σ 2099 2089 0.995 8 56
    3 Π 711 712 1.002 8 57
CS2 Carbon disulfide 1 Σg 665 658 0.990 9 58
    2 Σu 1552 1535 0.989 9 59
    3 Πu 396 397 1.002 9 60
C2H4O Ethylene oxide 1 A1 3117 3006 0.964 10 61
    2 A1 1546 1467 0.949 10 62
    3 A1 1300 1267 0.975 10 63
    4 A1 1155 1146 0.992 10 64
    5 A1 898 857 0.955 10 65
    6 A2 3199 3063 0.958 10 66
    7 A2 1168 1050 0.899 10 67
    8 A2 1039 1020 0.982 10 68
    9 B1 3214 3065 0.954 10 69
    10 B1 1165 1146 0.984 10 70
    11 B1 814 797 0.979 10 71
    12 B2 3107 3006 0.967 10 72
    13 B2 1499 1459 0.973 10 73
    14 B2 1140 1159 1.017 10 74
    15 B2 848 824 0.972 10 75
CO2 Carbon dioxide 1 Σg 1340 1333 0.995 11 76
    2 Σu 2401 2349 0.978 11 77
    3 Πu 652 667 1.022 11 78
CH2CCH2 allene 1 A1 3150 3015 0.957 12 79
    2 A1 1480 1443 0.975 12 80
    3 A1 1077 1073 0.997 12 81
    4 B1 856 865 1.010 12 82
    5 B2 3149 3007 0.955 12 83
    6 B2 2014 1957 0.972 12 84
    7 B2 1427 1398 0.980 12 85
    8 E 3244 3086 0.951 12 86
    9 E 1014 999 0.985 12 87
    10 E 835 841 1.008 12 88
    11 E 342 355 1.038 12 89
CO Carbon monoxide 1 Σ 2146 2170 1.011 13 90
H2CS Thioformaldehyde 1 A1 3089 2971 0.962 14 91
    2 A1 1491 1456 0.976 14 92
    3 A1 1069 1059 0.991 14 93
    4 B1 998 990 0.992 14 94
    5 B2 3187 3025 0.949 14 95
    6 B2 999 991 0.992 14 96
MgO magnesium oxide 1 Σ 740 785 1.062 15 97
CN Cyano radical 1 Σ 2092 2069 0.989 16 98
OH Hydroxyl radical 1 Σ 3704 3738 1.009 17 99
SO2 Sulfur dioxide 1 A1 1075 1151 1.071 18 100
    2 A1 495 518 1.046 18 101
    3 B2 1269 1362 1.073 18 102
LiCl lithium chloride 1 Σ 620 643 1.037 19 103
LiH Lithium Hydride 1 Σ 1380 1405 1.018 20 104
BF3 Borane, trifluoro- 1 A1' 868 888 1.023 21 105
    2 A2" 713 691 0.969 21 106
    3 E' 1470 1449 0.986 21 107
    4 E' 483 480 0.993 21 108
HCl Hydrogen chloride 1 Σ 3028 2991 0.988 22 109
NaCl Sodium Chloride 1 Σ 352 365 1.036 23 110
HF Hydrogen fluoride 1 Σ 4156 4138 0.996 24 111
NaF sodium fluoride 1 Σ 584 536 0.918 25 112
MgH2 magnesium dihydride 2 Σu 1608 1572 0.978 26 113
    3 Πu 439 440 1.003 26 114
H2O2 Hydrogen peroxide 1 A 3788 3599 0.950 27 115
    2 A 1434 1402 0.978 27 116
    3 A 863 877 1.016 27 117
    4 A 329 371 1.127 27 118
    5 B 3786 3608 0.953 27 119
    6 B 1297 1266 0.976 27 120
N2 Nitrogen diatomic 1 Σg 2341 2359 1.007 28 121
H2O Water 1 A1 3824 3657 0.956 29 122
    2 A1 1691 1595 0.943 29 123
    3 B2 3931 3756 0.956 29 124
F2 Fluorine diatomic 1 Σg 784 917 1.169 30 125
Cl2 Chlorine diatomic 1 Σg 512 560 1.093 31 126
H2S Hydrogen sulfide 1 A1 2736 2615 0.956 32 127
    2 A1 1209 1183 0.979 32 128
    3 B2 2759 2626 0.952 32 129
AlF3 Aluminum trifluoride 1 A1' 669 690 1.031 33 130
    2 A2" 293 297 1.014 33 131
    3 E' 942 935 0.992 33 132
    4 E' 235 263 1.120 33 133
AlH3 aluminum trihydride 1 A1' 1911 1900 0.994 34 134
    2 A2" 720 698 0.969 34 135
    3 E' 1921 1883 0.980 34 136
    4 E' 791 783 0.990 34 137
BeH2 beryllium dihydride 2 Σu 2248 2159 0.960 35 138
    3 Πu 725 698 0.963 35 139
LiF lithium fluoride 1 Σ 955 911 0.954 36 140
FNO Nitrosyl fluoride 1 A' 1874 1844 0.984 37 141
    2 A' 787 766 0.973 37 142
    3 A' 519 520 1.002 37 143
ClF Chlorine monofluoride 1 Σ 713 783 1.100 38 144
HOCl hypochlorous acid 1 A' 3778 3609 0.955 39 145
    2 A' 1242 1239 0.997 39 146
    3 A' 679 724 1.067 39 147
PH3 Phosphine 1 A1 2418 2323 0.961 40 148
    2 A1 1035 992 0.958 40 149
    3 E 2432 2328 0.957 40 150
    4 E 1144 1118 0.977 40 151
SiH4 Silane 1 A1 2242 2187 0.975 41 152
    2 E 979 975 0.996 41 153
    3 T2 2254 2191 0.972 41 154
    4 T2 925 914 0.988 41 155
N2O Nitrous oxide 1 Σ 2288 2282 0.997 42 156
    2 Σ 1309 1298 0.991 42 157
    3 Π 583 596 1.023 42 158
SiO Silicon monoxide 1 Σ 1152 1242 1.078 43 159
BCl3 Borane, trichloro- 1 A1' 482 471 0.978 44 160
    2 A2" 464 460 0.991 44 161
    3 E' 997 956 0.959 44 162
    4 E' 259 243 0.938 44 163
C2 Carbon diatomic 1 Σg 1827 1855 1.015 45 164
P2 Phosphorus diatomic 1 Σg 759 781 1.028 46 165
P4 Phosphorus tetramer 1 A1 596 601 1.008 47 166
    2 E 354 361 1.019 47 167
    3 T2 447 467 1.044 47 168
BH3 boron trihydride 2 A2" 1159 1148 0.990 48 169
    3 E' 2698 2602 0.964 48 170
    4 E' 1216 1197 0.984 48 171
H2S2 Disulfane 1 A 2687 2556 0.951 49 172
    2 A 891 882 0.990 49 173
    3 A 503 515 1.023 49 174
    4 A 419 417 0.996 49 175
    5 B 2690 2559 0.951 49 176
    6 B 894 878 0.982 49 177
AlF Aluminum monofluoride 1 Σ 785 802 1.022 50 178
BeH beryllium monohydride 1 Σ 2033 2061 1.014 51 179
SiH Silylidyne 1 Σ 2021 2043 1.011 52 180
SO Sulfur monoxide 1 Σ 1082 1151 1.063 53 181
NF nitrogen fluoride 1 Σ 1121 1141 1.018 54 182
Li2 Lithium diatomic 1 Σg 347 351 1.014 55 183
S2 Sulfur diatomic 1 Σg 703 726 1.032 56 184
Na2 Sodium diatomic 1 Σg 153 159 1.041 57 185

How do we calculate the scaling factor?

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.

100
80
60
40
20
0
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