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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP3/cc-pVDZ
Scale factor How many Source
Molecules Vibrations
0.948 ± 0.027 42 206 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4447 4401 0.990 1 1
LiH Lithium Hydride 1 Σ 1393 1405 1.009 2 2
Na2 Sodium diatomic 1 Σg 154 159 1.032 3 3
BeH beryllium monohydride 1 Σ 2080 2061 0.991 4 4
C2 Carbon diatomic 1 Σg 1941 1855 0.956 5 5
Si2 Silicon diatomic 1 Σg 503 511 1.016 6 6
CN Cyano radical 1 Σ 2661 2069 0.777 7 7
N2 Nitrogen diatomic 1 Σg 2529 2359 0.932 8 8
P2 Phosphorus diatomic 1 Σg 825 781 0.946 9 9
OH Hydroxyl radical 1 Σ 3778 3738 0.989 10 10
CO Carbon monoxide 1 Σ 2300 2170 0.944 11 11
HS Mercapto radical 1 Σ 2741 2696 0.984 12 12
SO Sulfur monoxide 1 Σ 1157 1151 0.995 13 13
HF Hydrogen fluoride 1 Σ 4215 4138 0.982 14 14
F2 Fluorine diatomic 1 Σg 934 917 0.981 15 15
SF Monosulfur monofluoride 1 Σ 830 838 1.010 16 16
HCl Hydrogen chloride 1 Σ 3059 2991 0.978 17 17
NaCl Sodium Chloride 1 Σ 353 365 1.033 18 18
AlCl Aluminum monochloride 1 Σ 477 482 1.009 19 19
SCl sulfur monochloride 1 Σ 552 577 1.045 20 20
Cl2 Chlorine diatomic 1 Σg 531 560 1.053 21 21
SiH2 silicon dihydride 1 A1 2097 1996 0.952 22 22
    2 A1 1046 999 0.955 22 23
    3 B2 2093 1993 0.952 22 24
HCN Hydrogen cyanide 1 Σ 3512 3312 0.943 23 25
    2 Σ 2241 2089 0.932 23 26
    3 Π 748 712 0.951 23 27
H2O Water 1 A1 3897 3657 0.939 24 28
    2 A1 1702 1595 0.937 24 29
    3 B2 3994 3756 0.940 24 30
CO2 Carbon dioxide 1 Σg 1428 1333 0.934 25 31
    2 Σu 2487 2349 0.944 25 32
    3 Πu 686 667 0.972 25 33
N2O Nitrous oxide 1 Σ 2461 2282 0.927 26 34
    2 Σ 1399 1298 0.928 26 35
    3 Π 622 596 0.959 26 36
SO2 Sulfur dioxide 1 A1 1205 1151 0.955 27 37
    2 A1 531 518 0.975 27 38
    3 B2 1397 1362 0.975 27 39
C2H2 Acetylene 1 Σg 3554 3374 0.949 28 40
    2 Σg 2080 1974 0.949 28 41
    3 Σu 3457 3289 0.951 28 42
    4 Πg 606 612 1.011 28 43
    5 Πu 772 730 0.946 28 44
NH3 Ammonia 1 A1 3501 3337 0.953 29 45
    2 A1 1177 950 0.807 29 46
    3 E 3624 3444 0.950 29 47
    4 E 1698 1627 0.958 29 48
H2CO Formaldehyde 1 A1 2981 2782 0.933 30 49
    2 A1 1873 1746 0.932 30 50
    3 A1 1563 1500 0.960 30 51
    4 B1 1208 1167 0.966 30 52
    5 B2 3053 2843 0.931 30 53
    6 B2 1291 1249 0.967 30 54
BF3 Borane, trifluoro- 1 A1' 886 888 1.002 31 55
    2 A2" 724 691 0.954 31 56
    3 E' 1494 1449 0.970 31 57
    4 E' 490 480 0.979 31 58
AlF3 Aluminum trifluoride 1 A1' 685 690 1.008 32 59
    2 A2" 299 297 0.994 32 60
    3 E' 961 935 0.973 32 61
    4 E' 239 263 1.101 32 62
CH4 Methane 1 A1 3079 2917 0.947 33 63
    2 E 1562 1534 0.982 33 64
    3 T2 3216 3019 0.939 33 65
    4 T2 1343 1306 0.972 33 66
C2H4 Ethylene 1 Ag 3206 3026 0.944 34 67
    2 Ag 1715 1623 0.946 34 68
    3 Ag 1383 1342 0.970 34 69
    4 Au 1059 1023 0.966 34 70
    5 B1u 3187 2989 0.938 34 71
    6 B1u 1477 1444 0.978 34 72
    7 B2g 947 940 0.993 34 73
    8 B2u 3302 3105 0.940 34 74
    9 B2u 830 826 0.995 34 75
    10 B3g 3276 3086 0.942 34 76
    11 B3g 1245 1217 0.978 34 77
    12 B3u 976 949 0.973 34 78
B2Cl4 Diboron tetrachloride 1 A1 1179 1122 0.952 35 79
    2 A1 414 401 0.968 35 80
    3 A1 176 176 0.999 35 81
    5 B2 756 728 0.963 35 82
    6 B2 298 289 0.971 35 83
    7 E 969 917 0.946 35 84
    8 E 509 512 1.007 35 85
    9 E 99 104 1.051 35 86
CH2N4 1H-Tetrazole 1 A' 3739 3447 0.922 36 87
    2 A' 3352 3102 0.925 36 88
    3 A' 1565 1441 0.920 36 89
    4 A' 1527 1384 0.906 36 90
    5 A' 1359 1259 0.926 36 91
    6 A' 1310 1159 0.885 36 92
    7 A' 1170 1084 0.927 36 93
    8 A' 1124 1015 0.903 36 94
    9 A' 1103 1002 0.909 36 95
    10 A' 1032 969 0.939 36 96
    11 A' 998 925 0.927 36 97
    12 A" 876 906 1.034 36 98
    13 A" 749 663 0.886 36 99
    14 A" 700 658 0.939 36 100
    15 A" 575 578 1.005 36 101
C2H6 Ethane 1 A1g 3088 2954 0.957 37 102
    2 A1g 1440 1388 0.964 37 103
    3 A1g 1037 995 0.959 37 104
    4 A1u 328 289 0.882 37 105
    5 A2u 3084 2896 0.939 37 106
    6 A2u 1407 1379 0.980 37 107
    7 Eg 3158 2969 0.940 37 108
    8 Eg 1505 1468 0.975 37 109
    9 Eg 1228 1190 0.969 37 110
    10 Eu 3179 2985 0.939 37 111
    11 Eu 1507 1469 0.975 37 112
    12 Eu 825 822 0.997 37 113
NH2CONH2 Urea 1 A 3729 3545 0.951 38 114
    2 A 3619 3440 0.950 38 115
    3 A 1917 1740 0.907 38 116
    4 A 1646 1590 0.966 38 117
    5 A 1222 1145 0.937 38 118
    6 A 974 940 0.965 38 119
    7 A 694 555 0.800 38 120
    8 A 481 479 0.997 38 121
    9 A 403 233 0.578 38 122
    10 B 3729 3535 0.948 38 123
    11 B 3618 3440 0.951 38 124
    12 B 1659 1590 0.958 38 125
    13 B 1452 1393 0.960 38 126
    14 B 1100 1004 0.913 38 127
    15 B 830 785 0.946 38 128
    16 B 607 580 0.955 38 129
    17 B 574 543 0.946 38 130
    18 B 443 500 1.128 38 131
C3H3NO Oxazole 1 A' 3359 3170 0.944 39 132
    2 A' 3337 3144 0.942 39 133
    3 A' 3325 3141 0.945 39 134
    4 A' 1635 1537 0.940 39 135
    5 A' 1586 1504 0.948 39 136
    6 A' 1395 1324 0.949 39 137
    7 A' 1293 1252 0.968 39 138
    8 A' 1222 1139 0.932 39 139
    9 A' 1149 1086 0.945 39 140
    10 A' 1129 1078 0.955 39 141
    11 A' 1103 1046 0.948 39 142
    12 A' 944 899 0.952 39 143
    13 A' 928 854 0.920 39 144
    14 A" 884 907 1.026 39 145
    15 A" 861 830 0.964 39 146
    16 A" 782 750 0.959 39 147
    17 A" 668 647 0.968 39 148
    18 A" 629 607 0.965 39 149
C3H6 Cyclopropane 1 A1' 3199 3038 0.950 40 150
    2 A1' 1540 1479 0.960 40 151
    3 A1' 1237 1188 0.960 40 152
    4 A1" 1162 1126 0.969 40 153
    5 A2' 1090 1070 0.981 40 154
    6 A2" 3295 3103 0.942 40 155
    7 A2" 859 854 0.994 40 156
    8 E' 3187 3025 0.949 40 157
    9 E' 1474 1438 0.976 40 158
    10 E' 1077 1029 0.956 40 159
    11 E' 914 866 0.948 40 160
    12 E" 3276 3082 0.941 40 161
    13 E" 1219 1188 0.975 40 162
    14 E" 742 739 0.996 40 163
CH2CHCH3 Propene 1 A' 3284 3090 0.941 41 164
    2 A' 3200 3013 0.942 41 165
    3 A' 3186 2991 0.939 41 166
    4 A' 3171 2954 0.932 41 167
    5 A' 3077 2871 0.933 41 168
    6 A' 1749 1650 0.943 41 169
    7 A' 1497 1470 0.982 41 170
    8 A' 1462 1420 0.971 41 171
    9 A' 1413 1378 0.975 41 172
    10 A' 1328 1297 0.977 41 173
    11 A' 1199 1171 0.977 41 174
    12 A' 949 963 1.015 41 175
    13 A' 945 920 0.974 41 176
    14 A' 422 428 1.015 41 177
    15 A" 3149 2954 0.938 41 178
    16 A" 1483 1443 0.973 41 179
    17 A" 1071 1045 0.975 41 180
    18 A" 1027 991 0.965 41 181
    19 A" 937 912 0.973 41 182
    20 A" 586 578 0.986 41 183
    21 A" 202 174 0.863 41 184
CHCCH2CH3 1-Butyne 1 A' 3512 3332 0.949 42 185
    2 A' 3182 2988 0.939 42 186
    3 A' 3098     42 187
    4 A' 3093     42 188
    5 A' 2255 2116 0.938 42 189
    6 A' 1507 1470 0.975 42 190
    7 A' 1484 1446 0.974 42 191
    8 A' 1422 1385 0.974 42 192
    9 A' 1366 1322 0.968 42 193
    10 A' 1104 1070 0.969 42 194
    11 A' 1054 1008 0.956 42 195
    12 A' 863 840 0.974 42 196
    13 A' 654 634 0.970 42 197
    14 A' 514 509 0.991 42 198
    15 A' 198 197 0.991 42 199
    16 A" 3188 2988 0.937 42 200
    17 A" 3140 2939 0.936 42 201
    18 A" 1498 1462 0.976 42 202
    19 A" 1299 1261 0.971 42 203
    20 A" 1117 1090 0.976 42 204
    21 A" 791 782 0.989 42 205
    22 A" 649 630 0.971 42 206
    23 A" 358 344 0.958 42 207
    24 A" 228 213 0.933 42 208

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