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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at QCISD/cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.956 ± 0.023 62 258 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4409 4401 0.998 1 1
LiH Lithium Hydride 1 Σ 1395 1405 1.008 2 2
NaH sodium hydride 1 Σ 1132 1172 1.036 3 3
CH Methylidyne 1 Σ 2852 2861 1.003 4 4
    1 Σ 3134 3145 1.004 4 5
CN Cyano radical 1 Σ 2177 2069 0.950 5 6
N2 Nitrogen diatomic 1 Σg 2141 2359 1.102 6 7
OH Hydroxyl radical 1 Σ 3772 3738 0.991 7 8
BeO beryllium oxide 1 Σ 1434 1457 1.016 8 9
CO Carbon monoxide 1 Σ 2187 2170 0.992 9 10
MgO magnesium oxide 1 Σ 719 785 1.092 10 11
CS carbon monosulfide 1 Σ 1288 1285 0.998 11 12
HF Hydrogen fluoride 1 Σ 4208 4138 0.983 12 13
CF Fluoromethylidyne 1 Σ 1328 1308 0.985 13 14
F2 Fluorine diatomic 1 Σg 1009 917 0.909 14 15
NaF sodium fluoride 1 Σ 550 536 0.975 15 16
HCl Hydrogen chloride 1 Σ 3016 2991 0.992 16 17
LiCl lithium chloride 1 Σ 639 643 1.006 17 18
CCl carbon monochloride 1 Σ 869 877 1.009 18 19
NaCl Sodium Chloride 1 Σ 354 365 1.031 19 20
Cl2 Chlorine diatomic 1 Σg 562 560 0.996 20 21
MgH2 magnesium dihydride 2 Σu 1636 1572 0.961 21 22
    3 Πu 441 440 0.998 21 23
HCN Hydrogen cyanide 1 Σ 3467 3312 0.955 22 24
    2 Σ 2162 2089 0.966 22 25
    3 Π 741 712 0.960 22 26
HNC hydrogen isocyanide 1 Σ 3861 3653 0.946 23 27
    2 Σ 2088 2029 0.972 23 28
    3 Π 481 477 0.992 23 29
H2O Water 1 A1 3873 3657 0.944 24 30
    2 A1 1678 1595 0.950 24 31
    3 B2 3975 3756 0.945 24 32
LiOH lithium hydroxide 1 Σ 4050 3688 0.910 25 33
    2 Σ 959 871 0.907 25 34
    3 Π 323 257 0.793 25 35
HCO Formyl radical 1 A' 2725 2434 0.893 26 36
    2 A' 1911 1868 0.978 26 37
    3 A' 1141 1081 0.947 26 38
HO2 Hydroperoxy radical 1 A' 3719 3436 0.924 27 39
    2 A' 1451 1392 0.959 27 40
    3 A' 1130 1098 0.971 27 41
CO2 Carbon dioxide 1 Σg 1372 1333 0.971 28 42
    2 Σu 2414 2349 0.973 28 43
    3 Πu 678 667 0.984 28 44
NaOH sodium hydroxide 1 Σ 3995 3637 0.910 29 45
    2 Σ 572 540 0.945 29 46
    3 Π 227 300 1.319 29 47
SiO2 silicon dioxide 2 Σu 1449 1416 0.977 30 48
    3 Πu 300 273 0.907 30 49
H2S Hydrogen sulfide 1 A1 2736 2615 0.956 31 50
    2 A1 1219 1183 0.971 31 51
    3 B2 2750 2626 0.955 31 52
OCS Carbonyl sulfide 1 Σ 2117 2062 0.974 32 53
    2 Σ 869 859 0.988 32 54
    3 Π 534 520 0.974 32 55
SO2 Sulfur dioxide 1 A1 1195 1151 0.963 33 56
    2 A1 530 518 0.978 33 57
    3 B2 1394 1362 0.977 33 58
CS2 Carbon disulfide 1 Σg 676 658 0.974 34 59
    2 Σu 1552 1535 0.989 34 60
    3 Πu 410 397 0.969 34 61
CF2 Difluoromethylene 1 A1 1271 1225 0.964 35 62
    2 A1 682 667 0.978 35 63
    3 B2 1181 1114 0.944 35 64
F2O Difluorine monoxide 1 A1 1008 928 0.921 36 65
    2 A1 494 461 0.934 36 66
    3 B2 951 831 0.873 36 67
ClCN chlorocyanogen 1 Σ 2304 2216 0.962 37 68
    2 Σ 747 744 0.996 37 69
    3 Π 395 378 0.956 37 70
ClNO Nitrosyl chloride 1 A' 1843 1800 0.976 38 71
    2 A' 630 596 0.945 38 72
    3 A' 356 332 0.932 38 73
C2H2 Acetylene 1 Σg 3533 3374 0.955 39 74
    2 Σg 2040 1974 0.968 39 75
    3 Σu 3429 3289 0.959 39 76
    4 Πg 617 612 0.991 39 77
    5 Πu 766 730 0.954 39 78
NH3 Ammonia 1 A1 3499 3337 0.954 40 79
    2 A1 1110 950 0.856 40 80
    3 E 3623 3444 0.951 40 81
    4 E 1700 1627 0.957 40 82
H2CO Formaldehyde 1 A1 2951 2782 0.943 41 83
    2 A1 1817 1746 0.961 41 84
    3 A1 1557 1500 0.964 41 85
    4 B1 1213 1167 0.962 41 86
    5 B2 3016 2843 0.943 41 87
    6 B2 1287 1249 0.971 41 88
H2O2 Hydrogen peroxide 1 A 3846 3599 0.936 42 89
    2 A 1465 1402 0.957 42 90
    3 A 969 877 0.905 42 91
    4 A 384 371 0.965 42 92
    5 B 3845 3608 0.938 42 93
    6 B 1354 1266 0.935 42 94
HNCO Isocyanic acid 1 A' 3721 3538 0.951 43 95
    2 A' 2328 2269 0.975 43 96
    3 A' 1329 1327 0.999 43 97
    4 A' 832 777 0.933 43 98
    5 A' 569 577 1.014 43 99
    6 A" 641 656 1.024 43 100
HNO2 Nitrous acid 1 A' 3834 3591 0.937 44 101
    2 A' 1782 1700 0.954 44 102
    3 A' 1348 1263 0.937 44 103
    4 A' 877 790 0.901 44 104
    5 A' 662 596 0.899 44 105
    6 A" 573 543 0.948 44 106
H2CS Thioformaldehyde 1 A1 3105 2971 0.957 45 107
    2 A1 1518 1456 0.959 45 108
    3 A1 1089 1059 0.972 45 109
    4 B1 1032 990 0.960 45 110
    5 B2 3193 3025 0.947 45 111
    6 B2 1014 991 0.977 45 112
SO3 Sulfur trioxide 1 A1' 1096 1065 0.972 46 113
    2 A2" 506 498 0.984 46 114
    3 E' 1428 1391 0.974 46 115
    4 E' 532 530 0.995 46 116
CF2O Carbonic difluoride 1 A1 2007 1928 0.961 47 117
    2 A1 1000 965 0.965 47 118
    3 A1 596 584 0.980 47 119
    4 B1 801 774 0.966 47 120
    5 B2 1318 1249 0.948 47 121
    6 B2 635 626 0.985 47 122
BF3 Borane, trifluoro- 1 A1' 905 888 0.981 48 123
    2 A2" 704 691 0.981 48 124
    3 E' 1503 1449 0.964 48 125
    4 E' 487 480 0.986 48 126
NF3 Nitrogen trifluoride 1 A1 1089 1032 0.948 49 127
    2 A1 680 647 0.951 49 128
    3 E 1002 907 0.905 49 129
    4 E 518 492 0.949 49 130
C2Cl2 dichloroacetylene 1 Σg 2341 2234 0.954 50 131
    2 Σg 478 477 0.998 50 132
    3 Σu 1004 988 0.984 50 133
    4 Πg 369 333 0.904 50 134
    5 Πu 180 172 0.955 50 135
CCl2O Phosgene 1 A1 1883 1827 0.970 51 136
    2 A1 584 567 0.971 51 137
    3 A1 306 285 0.932 51 138
    4 B1 598 580 0.970 51 139
    5 B2 883 849 0.962 51 140
    6 B2 453 440 0.970 51 141
CH4 Methane 1 A1 3047 2917 0.957 52 142
    2 E 1581 1534 0.971 52 143
    3 T2 3164 3019 0.954 52 144
    4 T2 1356 1306 0.963 52 145
HCOOH Formic acid 1 A' 3807 3570 0.938 53 146
    2 A' 3113 2943 0.946 53 147
    3 A' 1850 1770 0.957 53 148
    4 A' 1431 1387 0.969 53 149
    5 A' 1341 1229 0.917 53 150
    6 A' 1156 1105 0.956 53 151
    7 A' 639 625 0.978 53 152
    8 A" 1081 1033 0.956 53 153
    9 A" 677 638 0.943 53 154
CH3Cl Methyl chloride 1 A1 3097 2966 0.958 54 155
    2 A1 1400 1355 0.968 54 156
    3 A1 754 732 0.971 54 157
    4 E 3197 3042 0.952 54 158
    5 E 1506 1455 0.966 54 159
    6 E 1043 1015 0.973 54 160
CF2Cl2 difluorodichloromethane 1 A1 1163 1101 0.947 55 161
    2 A1 684 667 0.975 55 162
    3 A1 468 458 0.979 55 163
    4 A1 266 262 0.985 55 164
    5 A2 328 322 0.981 55 165
    6 B1 943 902 0.956 55 166
    7 B1 447 437 0.978 55 167
    8 B2 1235 1159 0.938 55 168
    9 B2 444 446 1.004 55 169
CCl4 Carbon tetrachloride 1 A1 470 459 0.976 56 170
    2 E 222 217 0.979 56 171
    3 T2 825 776 0.940 56 172
    4 T2 321 314 0.979 56 173
C2H4 Ethylene 1 Ag 3176 3026 0.953 57 174
    2 Ag 1700 1623 0.955 57 175
    3 Ag 1386 1342 0.968 57 176
    4 Au 1063 1023 0.962 57 177
    5 B1u 3156 2989 0.947 57 178
    6 B1u 1493 1444 0.967 57 179
    7 B2g 969 940 0.969 57 180
    8 B2u 3262 3105 0.952 57 181
    9 B2u 832 826 0.992 57 182
    10 B3g 3236 3086 0.954 57 183
    11 B3g 1255 1217 0.970 57 184
    12 B3u 986 949 0.963 57 185
CH3OH Methyl alcohol 1 A' 3900 3681 0.944 58 186
    2 A' 3142 3000 0.955 58 187
    3 A' 3026 2844 0.940 58 188
    4 A' 1536 1477 0.962 58 189
    5 A' 1503 1455 0.968 58 190
    6 A' 1405 1345 0.957 58 191
    7 A' 1109 1060 0.956 58 192
    8 A' 1080 1033 0.956 58 193
    9 A" 3080 2960 0.961 58 194
    10 A" 1520 1477 0.971 58 195
    11 A" 1193 1165 0.977 58 196
    12 A" 309 200 0.647 58 197
CH2CCH2 allene 1 A1 3166 3015 0.952 59 198
    2 A1 1507 1443 0.958 59 199
    3 A1 1100 1073 0.975 59 200
    4 B1 884 865 0.978 59 201
    5 B2 3165 3007 0.950 59 202
    6 B2 2050 1957 0.954 59 203
    7 B2 1453 1398 0.962 59 204
    8 E 3247 3086 0.950 59 205
    9 E 1031 999 0.969 59 206
    10 E 882 841 0.954 59 207
    11 E 361 355 0.985 59 208
CH3NH2 methyl amine 1 A' 3529 3361 0.953 60 209
    2 A' 3094 2961 0.957 60 210
    3 A' 3013 2820 0.936 60 211
    4 A' 1684 1623 0.964 60 212
    5 A' 1521 1473 0.968 60 213
    6 A' 1474 1430 0.970 60 214
    7 A' 1198 1130 0.943 60 215
    8 A' 1081 1044 0.966 60 216
    9 A' 884 780 0.883 60 217
    10 A" 3608 3427 0.950 60 218
    11 A" 3128 2985 0.954 60 219
    12 A" 1540 1485 0.964 60 220
    13 A" 1371 1335 0.974 60 221
    14 A" 985     60 222
    15 A" 309 268 0.867 60 223
C3H6 Cyclopropane 1 A1' 3175 3038 0.957 61 224
    2 A1' 1547 1479 0.956 61 225
    3 A1' 1230 1188 0.966 61 226
    4 A1" 1174 1126 0.959 61 227
    5 A2' 1109 1070 0.965 61 228
    6 A2" 3264 3103 0.951 61 229
    7 A2" 865 854 0.987 61 230
    8 E' 3163 3025 0.956 61 231
    9 E' 1493 1438 0.963 61 232
    10 E' 1078 1029 0.954 61 233
    11 E' 906 866 0.956 61 234
    12 E" 3244 3082 0.950 61 235
    13 E" 1231 1188 0.965 61 236
    14 E" 750 739 0.986 61 237
CH2CHCH3 Propene 1 A' 3248 3090 0.951 62 238
    2 A' 3171 3013 0.950 62 239
    3 A' 3157 2991 0.947 62 240
    4 A' 3129 2954 0.944 62 241
    5 A' 3047 2871 0.942 62 242
    6 A' 1728 1650 0.955 62 243
    7 A' 1515 1470 0.970 62 244
    8 A' 1472 1420 0.965 62 245
    9 A' 1425 1378 0.967 62 246
    10 A' 1337 1297 0.970 62 247
    11 A' 1205 1171 0.972 62 248
    12 A' 953 963 1.010 62 249
    13 A' 940 920 0.979 62 250
    14 A' 424 428 1.011 62 251
    15 A" 3105 2954 0.951 62 252
    16 A" 1502 1443 0.961 62 253
    17 A" 1084 1045 0.964 62 254
    18 A" 1032 991 0.960 62 255
    19 A" 950 912 0.960 62 256
    20 A" 594 578 0.973 62 257
    21 A" 202 174 0.862 62 258

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.

40 180 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 160 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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