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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP2/cc-pCVTZ
Scale factor How many Source
Molecules Vibrations
0.953 ± 0.035 66 214 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1424 1360 0.955 1 1
Li2 Lithium diatomic 1 Σg 343 346 1.011 2 2
NaH sodium hydride 1 Σ 1176 1133 0.963 3 3
Na2 Sodium diatomic 1 Σg 156 158 1.008 4 4
BeH beryllium monohydride 1 Σ 2108 1987 0.942 5 5
C2 Carbon diatomic 1 Σg 1882 1827 0.971 6 6
SiH Silylidyne 1 Σ 2095 1971 0.941 7 7
CN Cyano radical 1 Σ 2897 2042 0.705 8 8
N2 Nitrogen diatomic 1 Σg 2197 2330 1.061 9 9
P2 Phosphorus diatomic 1 Σg 732 775 1.058 10 10
OH Hydroxyl radical 1 Σ 3813 3570 0.936 11 11
LiO lithium oxide 1 Σ 815 799 0.981 12 12
CO Carbon monoxide 1 Σ 2124 2143 1.009 13 13
NaO sodium monoxide 1 Σ 494     14 14
MgO magnesium oxide 1 Σ 1031 775 0.752 15 15
SiO Silicon monoxide 1 Σ 1200 1230 1.024 16 16
HS Mercapto radical 1 Σ 2770 2599 0.938 17 17
SO Sulfur monoxide 1 Σ 1148 1138 0.991 18 18
S2 Sulfur diatomic 1 Σg 719 720 1.001 19 19
HF Hydrogen fluoride 1 Σ 4173 3961 0.949 20 20
LiF lithium fluoride 1 Σ 899 896 0.997 21 21
CF Fluoromethylidyne 1 Σ 1343 1286 0.957 22 22
NF nitrogen fluoride 1 Σ 1185 1123 0.948 23 23
F2 Fluorine diatomic 1 Σg 1020 894 0.877 24 24
NaF sodium fluoride 1 Σ 554 529 0.955 25 25
AlF Aluminum monofluoride 1 Σ 790 793 1.003 26 26
SF Monosulfur monofluoride 1 Σ 857 829 0.967 27 27
HCl Hydrogen chloride 1 Σ 3061 2886 0.943 28 28
LiCl lithium chloride 1 Σ 640 634 0.991 29 29
ClF Chlorine monofluoride 1 Σ 807 773 0.958 30 30
NaCl Sodium Chloride 1 Σ 355 361 1.016 31 31
Cl2 Chlorine diatomic 1 Σg 581 554 0.954 32 32
BeH2 beryllium dihydride 2 Σu 2277 2159 0.948 33 33
    3 Πu 725 698 0.963 33 34
MgH2 magnesium dihydride 2 Σu 1664 1572 0.945 34 35
    3 Πu 443 440 0.992 34 36
HCN Hydrogen cyanide 1 Σ 3466 3312 0.956 35 37
    2 Σ 2031 2089 1.028 35 38
    3 Π 724 712 0.983 35 39
H2O Water 1 A1 3849 3657 0.950 36 40
    2 A1 1652 1595 0.966 36 41
    3 B2 3967 3756 0.947 36 42
HO2 Hydroperoxy radical 1 A' 3689 3436 0.931 37 43
    2 A' 1458 1392 0.955 37 44
    3 A' 1233 1098 0.890 37 45
CO2 Carbon dioxide 1 Σg 1332 1333 1.001 38 46
    2 Σu 2421 2349 0.970 38 47
    3 Πu 660 667 1.010 38 48
N2O Nitrous oxide 1 Σ 2240 2224 0.993 39 49
    2 Σ 1296 1285 0.992 39 50
    3 Π 596 589 0.989 39 51
H2S Hydrogen sulfide 1 A1 2786 2615 0.939 40 52
    2 A1 1216 1183 0.973 40 53
    3 B2 2805 2626 0.936 40 54
SO2 Sulfur dioxide 1 A1 1134 1151 1.016 41 55
    2 A1 506 518 1.022 41 56
    3 B2 1363 1362 0.999 41 57
CS2 Carbon disulfide 1 Σg 679 658 0.970 42 58
    2 Σu 1627 1535 0.944 42 59
    3 Πu 405 397 0.981 42 60
CF2 Difluoromethylene 1 A1 1271 1225 0.964 43 61
    2 A1 681 667 0.979 43 62
    3 B2 1165 1114 0.957 43 63
FNO Nitrosyl fluoride 1 A' 1868 1844 0.987 44 64
    2 A' 771 766 0.994 44 65
    3 A' 506 520 1.027 44 66
HOCl hypochlorous acid 1 A' 3802 3609 0.949 45 67
    2 A' 1280 1239 0.967 45 68
    3 A' 771 724 0.939 45 69
BH3 boron trihydride 2 A2" 1175 1148 0.976 46 70
    3 E' 2745 2602 0.948 46 71
    4 E' 1241 1197 0.964 46 72
AlH3 aluminum trihydride 1 A1' 1984 1900 0.958 47 73
    2 A2" 730 698 0.956 47 74
    3 E' 1984 1883 0.949 47 75
    4 E' 810 783 0.968 47 76
C2H2 Acetylene 1 Σg 3531 3374 0.956 48 77
    2 Σg 1978 1974 0.998 48 78
    3 Σu 3446 3289 0.955 48 79
    4 Πg 590 612 1.036 48 80
    5 Πu 753 730 0.970 48 81
SiH3 Silyl radical 1 A1 2271 2136 0.941 49 82
    2 A1 804 728 0.905 49 83
    3 E 2304 2185 0.949 49 84
    4 E 965 922 0.956 49 85
PH3 Phosphine 1 A1 2481 2323 0.936 50 86
    2 A1 1025 992 0.968 50 87
    3 E 2493 2328 0.934 50 88
    4 E 1166 1118 0.959 50 89
H2CO Formaldehyde 1 A1 2969 2782 0.937 51 90
    2 A1 1773 1746 0.985 51 91
    3 A1 1553 1500 0.966 51 92
    4 B1 1208 1167 0.966 51 93
    5 B2 3041 2843 0.935 51 94
    6 B2 1280 1249 0.976 51 95
H2O2 Hydrogen peroxide 1 A 3814 3599 0.944 52 96
    2 A 1438 1402 0.975 52 97
    3 A 945 877 0.928 52 98
    4 A 373 371 0.996 52 99
    5 B 3813 3608 0.946 52 100
    6 B 1328 1266 0.953 52 101
H2CS Thioformaldehyde 1 A1 3110 2971 0.955 53 102
    2 A1 1507 1456 0.966 53 103
    3 A1 1103 1059 0.960 53 104
    4 B1 1026 990 0.965 53 105
    5 B2 3205 3025 0.944 53 106
    6 B2 1015 991 0.977 53 107
H2S2 Disulfane 1 A 2736 2556 0.934 54 108
    2 A 912 882 0.967 54 109
    3 A 540 515 0.953 54 110
    4 A 452 417 0.923 54 111
    5 B 2739 2559 0.934 54 112
    6 B 910 878 0.964 54 113
BF3 Borane, trifluoro- 1 A1' 896 888 0.991 55 114
    2 A2" 696 691 0.992 55 115
    3 E' 1483 1449 0.977 55 116
    4 E' 482 480 0.996 55 117
AlF3 Aluminum trifluoride 1 A1' 689 690 1.001 56 118
    2 A2" 300 297 0.990 56 119
    3 E' 956 935 0.978 56 120
    4 E' 243 263 1.080 56 121
ClF3 Chlorine trifluoride 1 A1 790 752 0.952 57 122
    2 A1 550 529 0.962 57 123
    3 A1 337 328 0.973 57 124
    4 B1 341 328 0.962 57 125
    5 B2 758 702 0.926 57 126
    6 B2 446 442 0.991 57 127
CH4 Methane 1 A1 3077 2917 0.948 58 128
    2 E 1586 1534 0.967 58 129
    3 T2 3213 3019 0.940 58 130
    4 T2 1350 1306 0.967 58 131
SiH4 Silane 1 A1 2299 2187 0.951 59 132
    2 E 1006 975 0.969 59 133
    3 T2 2305 2191 0.950 59 134
    4 T2 953 914 0.959 59 135
CH3Cl Methyl chloride 1 A1 3115 2966 0.952 60 136
    2 A1 1397 1355 0.970 60 137
    3 A1 771 732 0.949 60 138
    4 E 3226 3042 0.943 60 139
    5 E 1506 1455 0.966 60 140
    6 E 1044 1015 0.972 60 141
C2H4 Ethylene 1 Ag 3196 3026 0.947 61 142
    2 Ag 1685 1623 0.963 61 143
    3 Ag 1385 1342 0.969 61 144
    4 Au 1077 1023 0.950 61 145
    5 B1u 3180 2989 0.940 61 146
    6 B1u 1485 1444 0.972 61 147
    7 B2g 960 940 0.979 61 148
    8 B2u 3295 3105 0.942 61 149
    9 B2u 828 826 0.997 61 150
    10 B3g 3269 3086 0.944 61 151
    11 B3g 1247 1217 0.976 61 152
    12 B3u 983 949 0.966 61 153
B2Cl4 Diboron tetrachloride 1 A1 1164 1122 0.964 62 154
    2 A1 412 401 0.973 62 155
    3 A1 174 176 1.013 62 156
    5 B2 749 728 0.973 62 157
    6 B2 295 289 0.981 62 158
    7 E 950 917 0.965 62 159
    8 E 503 512 1.017 62 160
    9 E 95 104 1.098 62 161
CH2CCH2 allene 1 A1 3178 3015 0.949 63 162
    2 A1 1489 1443 0.969 63 163
    3 A1 1097 1073 0.978 63 164
    4 B1 896 865 0.965 63 165
    5 B2 3178 3007 0.946 63 166
    6 B2 2039 1957 0.960 63 167
    7 B2 1437 1398 0.973 63 168
    8 E 3270 3086 0.944 63 169
    9 E 1018 999 0.982 63 170
    10 E 862 841 0.976 63 171
    11 E 362 355 0.980 63 172
C2H4O Ethylene oxide 1 A1 3157 3006 0.952 64 173
    2 A1 1556 1467 0.943 64 174
    3 A1 1313 1267 0.965 64 175
    4 A1 1156 1146 0.991 64 176
    5 A1 909 857 0.943 64 177
    6 A2 3247 3063 0.943 64 178
    7 A2 1184 1050 0.887 64 179
    8 A2 1058 1020 0.964 64 180
    9 B1 3261 3065 0.940 64 181
    10 B1 1179 1146 0.972 64 182
    11 B1 825 797 0.966 64 183
    12 B2 3150 3006 0.954 64 184
    13 B2 1522 1459 0.959 64 185
    14 B2 1160 1159 0.999 64 186
    15 B2 858 824 0.960 64 187
H2SO4 Sulfuric acid 1 A 3799 3563 0.938 65 188
    2 A 1260 1216 0.965 65 189
    3 A 1163 1136 0.977 65 190
    4 A 847 831 0.981 65 191
    5 A 551 548 0.994 65 192
    6 A 448 422 0.942 65 193
    7 A 384 379 0.987 65 194
    8 A 252 224 0.889 65 195
    9 B 3794 3567 0.940 65 196
    10 B 1518 1452 0.957 65 197
    11 B 1180 1157 0.980 65 198
    12 B 902 882 0.978 65 199
    13 B 562 558 0.993 65 200
    14 B 503 506 1.005 65 201
    15 B 338 288 0.851 65 202
C2H6 Ethane 1 A1g 3081 2954 0.959 66 203
    2 A1g 1430 1388 0.970 66 204
    3 A1g 1028 995 0.967 66 205
    4 A1u 315 289 0.916 66 206
    5 A2u 3083 2896 0.939 66 207
    6 A2u 1411 1379 0.977 66 208
    7 Eg 3156 2969 0.941 66 209
    8 Eg 1523 1468 0.964 66 210
    9 Eg 1230 1190 0.968 66 211
    10 Eu 3178 2985 0.939 66 212
    11 Eu 1523 1469 0.964 66 213
    12 Eu 827 822 0.994 66 214

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.

40 140 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 120 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 100 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 60 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 20 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