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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP2=FULL/cc-pCVTZ
Scale factor How many Source
Molecules Vibrations
0.951 ± 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 1430 1405 0.983 1 1
Li2 Lithium diatomic 1 Σg 347 351 1.013 2 2
NaH sodium hydride 1 Σ 1195 1172 0.981 3 3
Na2 Sodium diatomic 1 Σg 165 159 0.962 4 4
BeH beryllium monohydride 1 Σ 2114 2061 0.975 5 5
C2 Carbon diatomic 1 Σg 1889 1855 0.982 6 6
SiH Silylidyne 1 Σ 2094 2043 0.975 7 7
CN Cyano radical 1 Σ 2900 2069 0.713 8 8
N2 Nitrogen diatomic 1 Σg 2207 2359 1.068 9 9
P2 Phosphorus diatomic 1 Σg 737 781 1.059 10 10
OH Hydroxyl radical 1 Σ 3818 3738 0.979 11 11
LiO lithium oxide 1 Σ 820 815 0.994 12 12
CO Carbon monoxide 1 Σ 2132 2170 1.018 13 13
NaO sodium monoxide 1 Σ 499 492 0.987 14 14
MgO magnesium oxide 1 Σ 1017 785 0.772 15 15
SiO Silicon monoxide 1 Σ 1204 1242 1.031 16 16
HS Mercapto radical 1 Σ 2775 2696 0.972 17 17
SO Sulfur monoxide 1 Σ 1151 1151 1.000 18 18
S2 Sulfur diatomic 1 Σg 722 726 1.005 19 19
HF Hydrogen fluoride 1 Σ 4177 4138 0.991 20 20
LiF lithium fluoride 1 Σ 903 911 1.009 21 21
NF nitrogen fluoride 1 Σ 1189 1141 0.960 22 22
F2 Fluorine diatomic 1 Σg 1021 917 0.898 23 23
NaF sodium fluoride 1 Σ 543 536 0.986 24 24
AlF Aluminum monofluoride 1 Σ 789 802 1.017 25 25
SF Monosulfur monofluoride 1 Σ 857 838 0.977 26 26
HCl Hydrogen chloride 1 Σ 3066 2991 0.975 27 27
LiCl lithium chloride 1 Σ 646 643 0.996 28 28
ClF Chlorine monofluoride 1 Σ 809 783 0.969 29 29
NaCl Sodium Chloride 1 Σ 361 365 1.010 30 30
Cl2 Chlorine diatomic 1 Σg 583 560 0.960 31 31
BeH2 beryllium dihydride 2 Σu 2283 2159 0.946 32 32
    3 Πu 726 698 0.961 32 33
MgH2 magnesium dihydride 2 Σu 1686 1572 0.932 33 34
    3 Πu 466 440 0.944 33 35
HCN Hydrogen cyanide 1 Σ 3471 3312 0.954 34 36
    2 Σ 2041 2089 1.024 34 37
    3 Π 726 712 0.981 34 38
H2O Water 1 A1 3857 3657 0.948 35 39
    2 A1 1650 1595 0.966 35 40
    3 B2 3976 3756 0.945 35 41
HO2 Hydroperoxy radical 1 A' 3694 3436 0.930 36 42
    2 A' 1460 1392 0.954 36 43
    3 A' 1236 1098 0.888 36 44
CO2 Carbon dioxide 1 Σg 1337 1333 0.997 37 45
    2 Σu 2428 2349 0.968 37 46
    3 Πu 662 667 1.008 37 47
N2O Nitrous oxide 1 Σ 2249 2282 1.015 38 48
    2 Σ 1302 1298 0.997 38 49
    3 Π 599 596 0.996 38 50
H2S Hydrogen sulfide 1 A1 2792 2615 0.937 39 51
    2 A1 1216 1183 0.973 39 52
    3 B2 2812 2626 0.934 39 53
SO2 Sulfur dioxide 1 A1 1137 1151 1.013 40 54
    2 A1 507 518 1.020 40 55
    3 B2 1367 1362 0.996 40 56
CS2 Carbon disulfide 1 Σg 681 658 0.966 41 57
    2 Σu 1633 1535 0.940 41 58
    3 Πu 407 397 0.975 41 59
CF2 Difluoromethylene 1 A1 1275 1225 0.961 42 60
    2 A1 684 667 0.975 42 61
    3 B2 1169 1114 0.953 42 62
FNO Nitrosyl fluoride 1 A' 1874 1844 0.984 43 63
    2 A' 772 766 0.992 43 64
    3 A' 507 520 1.025 43 65
HOCl hypochlorous acid 1 A' 3818 3609 0.945 44 66
    2 A' 1283 1239 0.965 44 67
    3 A' 773 724 0.937 44 68
BH3 boron trihydride 2 A2" 1177 1148 0.975 45 69
    3 E' 2752 2602 0.945 45 70
    4 E' 1243 1197 0.963 45 71
AlH3 aluminum trihydride 1 A1' 1990 1900 0.955 46 72
    2 A2" 733 698 0.952 46 73
    3 E' 1991 1883 0.946 46 74
    4 E' 813 783 0.964 46 75
C2H2 Acetylene 1 Σg 3537 3374 0.954 47 76
    2 Σg 1985 1974 0.995 47 77
    3 Σu 3450 3289 0.953 47 78
    4 Πg 596 612 1.026 47 79
    5 Πu 754 730 0.969 47 80
SiH3 Silyl radical 1 A1 2279 2136 0.937 48 81
    2 A1 802 728 0.908 48 82
    3 E 2313 2185 0.945 48 83
    4 E 967 922 0.953 48 84
PH3 Phosphine 1 A1 2486 2323 0.934 49 85
    2 A1 1025 992 0.968 49 86
    3 E 2500 2328 0.931 49 87
    4 E 1167 1118 0.958 49 88
H2CO Formaldehyde 1 A1 2974 2782 0.936 50 89
    2 A1 1778 1746 0.982 50 90
    3 A1 1555 1500 0.964 50 91
    4 B1 1211 1167 0.964 50 92
    5 B2 3047 2843 0.933 50 93
    6 B2 1283 1249 0.974 50 94
H2O2 Hydrogen peroxide 1 A 3820 3599 0.942 51 95
    2 A 1440 1402 0.973 51 96
    3 A 947 877 0.926 51 97
    4 A 373 371 0.995 51 98
    5 B 3819 3608 0.945 51 99
    6 B 1330 1266 0.952 51 100
H2CS Thioformaldehyde 1 A1 3115 2971 0.954 52 101
    2 A1 1509 1456 0.965 52 102
    3 A1 1107 1059 0.957 52 103
    4 B1 1029 990 0.962 52 104
    5 B2 3210 3025 0.942 52 105
    6 B2 1017 991 0.975 52 106
H2S2 Disulfane 1 A 2742 2556 0.932 53 107
    2 A 914 882 0.965 53 108
    3 A 542 515 0.950 53 109
    4 A 452 417 0.924 53 110
    5 B 2745 2559 0.932 53 111
    6 B 911 878 0.964 53 112
BF3 Borane, trifluoro- 1 A1' 899 888 0.988 54 113
    2 A2" 699 691 0.989 54 114
    3 E' 1487 1449 0.974 54 115
    4 E' 484 480 0.993 54 116
AlF3 Aluminum trifluoride 1 A1' 693 690 0.995 55 117
    2 A2" 301 297 0.985 55 118
    3 E' 961 935 0.973 55 119
    4 E' 245 263 1.073 55 120
ClF3 Chlorine trifluoride 1 A1 791 752 0.950 56 121
    2 A1 550 529 0.961 56 122
    3 A1 337 328 0.972 56 123
    4 B1 341 328 0.961 56 124
    5 B2 758 702 0.926 56 125
    6 B2 446 442 0.990 56 126
CH4 Methane 1 A1 3082 2917 0.946 57 127
    2 E 1588 1534 0.966 57 128
    3 T2 3220 3019 0.938 57 129
    4 T2 1351 1306 0.967 57 130
SiH4 Silane 1 A1 2306 2187 0.949 58 131
    2 E 1010 975 0.966 58 132
    3 T2 2314 2191 0.947 58 133
    4 T2 954 914 0.958 58 134
CH3Cl Methyl chloride 1 A1 3120 2966 0.951 59 135
    2 A1 1399 1355 0.968 59 136
    3 A1 775 732 0.945 59 137
    4 E 3231 3042 0.941 59 138
    5 E 1507 1455 0.965 59 139
    6 E 1046 1015 0.970 59 140
C2H4 Ethylene 1 Ag 3202 3026 0.945 60 141
    2 Ag 1689 1623 0.961 60 142
    3 Ag 1387 1342 0.967 60 143
    4 Au 1079 1023 0.948 60 144
    5 B1u 3185 2989 0.938 60 145
    6 B1u 1487 1444 0.971 60 146
    7 B2g 964 940 0.974 60 147
    8 B2u 3301 3105 0.941 60 148
    9 B2u 831 826 0.994 60 149
    10 B3g 3275 3086 0.942 60 150
    11 B3g 1249 1217 0.974 60 151
    12 B3u 985 949 0.964 60 152
B2Cl4 Diboron tetrachloride 1 A1 1182 1122 0.950 61 153
    2 A1 416 401 0.964 61 154
    3 A1 175 176 1.003 61 155
    5 B2 755 728 0.964 61 156
    6 B2 297 289 0.973 61 157
    7 E 957 917 0.958 61 158
    8 E 507 512 1.010 61 159
    9 E 95 104 1.097 61 160
CH2CCH2 allene 1 A1 3184 3015 0.947 62 161
    2 A1 1492 1443 0.967 62 162
    3 A1 1101 1073 0.975 62 163
    4 B1 898 865 0.963 62 164
    5 B2 3184 3007 0.945 62 165
    6 B2 2046 1957 0.956 62 166
    7 B2 1439 1398 0.972 62 167
    8 E 3276 3086 0.942 62 168
    9 E 1019 999 0.980 62 169
    10 E 865 841 0.973 62 170
    11 E 364 355 0.974 62 171
C2H4O Ethylene oxide 1 A1 3163 3006 0.950 63 172
    2 A1 1559 1467 0.941 63 173
    3 A1 1317 1267 0.962 63 174
    4 A1 1158 1146 0.989 63 175
    5 A1 912 857 0.940 63 176
    6 A2 3253 3063 0.942 63 177
    7 A2 1187 1050 0.885 63 178
    8 A2 1061 1020 0.961 63 179
    9 B1 3267 3065 0.938 63 180
    10 B1 1182 1146 0.969 63 181
    11 B1 828 797 0.962 63 182
    12 B2 3156 3006 0.953 63 183
    13 B2 1524 1459 0.957 63 184
    14 B2 1162 1159 0.997 63 185
    15 B2 863 824 0.955 63 186
H2SO4 Sulfuric acid 1 A 3815 3563 0.934 64 187
    2 A 1262 1216 0.964 64 188
    3 A 1164 1136 0.976 64 189
    4 A 851 831 0.977 64 190
    5 A 553 548 0.990 64 191
    6 A 449 422 0.940 64 192
    7 A 385 379 0.984 64 193
    8 A 249 224 0.898 64 194
    9 B 3811 3567 0.936 64 195
    10 B 1521 1452 0.955 64 196
    11 B 1182 1157 0.978 64 197
    12 B 906 882 0.973 64 198
    13 B 564 558 0.990 64 199
    14 B 505 506 1.002 64 200
    15 B 340 288 0.845 64 201
C2H6 Ethane 1 A1g 3087 2954 0.957 65 202
    2 A1g 1433 1388 0.969 65 203
    3 A1g 1033 995 0.964 65 204
    4 A1u 316 289 0.913 65 205
    5 A2u 3089 2896 0.938 65 206
    6 A2u 1414 1379 0.976 65 207
    7 Eg 3162 2969 0.939 65 208
    8 Eg 1525 1468 0.963 65 209
    9 Eg 1232 1190 0.966 65 210
    10 Eu 3184 2985 0.938 65 211
    11 Eu 1525 1469 0.963 65 212
    12 Eu 830 822 0.991 65 213

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.

40 140 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