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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)/6-311G*
Scale factor How many Source
Molecules Vibrations
0.963 ± 0.112 111 320 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2912 2782 0.955 1 1
    2 A1 1783 1746 0.979 1 2
    3 A1 1551 1500 0.967 1 3
    4 B1 1176 1167 0.992 1 4
    5 B2 2977 2843 0.955 1 5
    6 B2 1280 1249 0.976 1 6
CH3OH Methyl alcohol 1 A' 3821 3681 0.963 2 7
    2 A' 3125 3000 0.960 2 8
    3 A' 2987 2844 0.952 2 9
    4 A' 1535 1477 0.962 2 10
    5 A' 1510 1455 0.963 2 11
    6 A' 1419 1345 0.948 2 12
    7 A' 1096 1060 0.967 2 13
    8 A' 1081 1033 0.956 2 14
    9 A" 3040 2960 0.974 2 15
    10 A" 1520 1477 0.972 2 16
    11 A" 1184 1165 0.984 2 17
    12 A" 364 200 0.550 2 18
CH4 Methane 1 A1 3021 2917 0.966 3 19
    2 E 1580 1534 0.971 3 20
    3 T2 3140 3019 0.961 3 21
    4 T2 1372 1306 0.952 3 22
C2H6 Ethane 1 A1g 3025 2896 0.957 4 23
    2 A1g 1453 1388 0.956 4 24
    3 A1g 1020 995 0.976 4 25
    4 A1u 316 289 0.914 4 26
    5 A2u 3022 2915 0.965 4 27
    6 A2u 1430 1370 0.958 4 28
    7 Eg 3083 2969 0.963 4 29
    8 Eg 1525 1468 0.963 4 30
    9 Eg 1237 1190 0.962 4 31
    10 Eu 3106 2974 0.958 4 32
    11 Eu 1529 1460 0.955 4 33
    12 Eu 826 822 0.996 4 34
C2H4 Ethylene 1 Ag 3137 3026 0.965 5 35
    2 Ag 1669 1623 0.972 5 36
    3 Ag 1367 1342 0.982 5 37
    4 Au 1035 1023 0.988 5 38
    5 B1u 3120 2989 0.958 5 39
    6 B1u 1479 1444 0.976 5 40
    7 B2g 888 940 1.059 5 41
    8 B2u 3226 3105 0.962 5 42
    9 B2u 832 826 0.993 5 43
    10 B3g 3200 3086 0.964 5 44
    11 B3g 1241 1217 0.981 5 45
    12 B3u 944 949 1.005 5 46
C2H2 Acetylene 1 Σg 3490 3374 0.967 6 47
    2 Σg 1982 1974 0.996 6 48
    3 Σu 3394 3289 0.969 6 49
    4 Πg 342 612 1.788 6 50
    5 Πu 723 730 1.009 6 51
CH3Cl Methyl chloride 1 A1 3069 2966 0.967 7 52
    2 A1 1433 1355 0.946 7 53
    3 A1 747 732 0.980 7 54
    4 E 3170 3042 0.960 7 55
    5 E 1502 1455 0.969 7 56
    6 E 1060 1015 0.958 7 57
CH3NH2 methyl amine 1 A' 3492 3361 0.962 8 58
    2 A' 3067 2961 0.965 8 59
    3 A' 2972 2820 0.949 8 60
    4 A' 1741 1623 0.932 8 61
    5 A' 1520 1473 0.969 8 62
    6 A' 1482 1430 0.965 8 63
    7 A' 1207 1130 0.936 8 64
    8 A' 1073 1044 0.973 8 65
    9 A' 918 780 0.849 8 66
    10 A" 3576 3427 0.958 8 67
    11 A" 3107 2985 0.961 8 68
    12 A" 1540 1485 0.965 8 69
    13 A" 1386 1335 0.963 8 70
    14 A" 987     8 71
    15 A" 334 268 0.803 8 72
HCN Hydrogen cyanide 1 Σ 3429 3312 0.966 9 73
    2 Σ 2103 2089 0.994 9 74
    3 Π 720 712 0.989 9 75
CH3SH Methanethiol 1 A' 3137 3000 0.956 10 76
    2 A' 3047 2931 0.962 10 77
    3 A' 2591 2597 1.002 10 78
    4 A' 1508 1475 0.978 10 79
    5 A' 1414 1335 0.944 10 80
    6 A' 1123 1074 0.957 10 81
    7 A' 811 803 0.990 10 82
    8 A' 727 708 0.974 10 83
    9 A" 3135 3000 0.957 10 84
    10 A" 1497 1430 0.955 10 85
    11 A" 1007 976 0.969 10 86
N2H4 Hydrazine 1 A 3576 3398 0.950 11 87
    2 A 3469 3329 0.960 11 88
    3 A 1765 1642 0.931 11 89
    4 A 1389 1275 0.918 11 90
    5 A 1158 1076 0.929 11 91
    6 A 906 780 0.861 11 92
    7 A 439 377 0.858 11 93
    8 B 3582 3350 0.935 11 94
    9 B 3456 3314 0.959 11 95
    10 B 1748 1628 0.931 11 96
    11 B 1342 1275 0.950 11 97
    12 B 1090 966 0.886 11 98
CH3F Methyl fluoride 1 A1 3033 2930 0.966 12 99
    2 A1 1524 1464 0.960 12 100
    3 A1 1086 1049 0.966 12 101
    4 E 3122 3006 0.963 12 102
    5 E 1522 1467 0.964 12 103
    6 E 1214 1182 0.974 12 104
CH3PH2 Methyl phosphine 1 A 3124 3000 0.960 13 105
    2 A 3035 2938 0.968 13 106
    3 A 2323 2297 0.989 13 107
    4 A 1498 1450 0.968 13 108
    5 A 1382 1238 0.896 13 109
    6 A 1129 1086 0.962 13 110
    7 A 1021 977 0.957 13 111
    8 A 753 740 0.983 13 112
    9 A 694 677 0.976 13 113
    10 A 3114 2992 0.961 13 114
    11 A 2329 2312 0.993 13 115
    12 A 1502 1450 0.965 13 116
    13 A 1055 1017 0.964 13 117
    15 A 228 207 0.907 13 118
CO Carbon monoxide 1 Σ 2165 2170 1.002 14 119
H2CS Thioformaldehyde 1 A1 3071 2971 0.967 15 120
    2 A1 1525 1456 0.954 15 121
    3 A1 1067 1059 0.993 15 122
    4 B1 1005 990 0.985 15 123
    5 B2 3162 3025 0.957 15 124
    6 B2 1033 991 0.960 15 125
CH3SiH3 methyl silane 1 A1 3022 2898 0.959 16 126
    2 A1 2201 2166 0.984 16 127
    3 A1 1345 1260 0.937 16 128
    4 A1 947 940 0.993 16 129
    5 A1 708 700 0.989 16 130
    6 A2 182 187 1.029 16 131
    7 E 3102 2982 0.961 16 132
    8 E 2201 2169 0.985 16 133
    9 E 1492 1403 0.940 16 134
    10 E 958 980 1.023 16 135
    11 E 909 868 0.954 16 136
    12 E 525 540 1.029 16 137
BeO beryllium oxide 1 Σ 1434 1457 1.016 17 138
MgO magnesium oxide 1 Σ 745 785 1.054 18 139
NaOH sodium hydroxide 1 Σ 3904 3637 0.932 19 140
    2 Σ 605 540 0.893 19 141
    3 Π 211 300 1.425 19 142
H2 Hydrogen diatomic 1 Σg 4268 4401 1.031 20 143
Si2H6 disilane 1 A1g 2195 2152 0.981 21 144
    2 A1g 934 909 0.973 21 145
    3 A1g 441 434 0.984 21 146
    4 A1u 142 131 0.919 21 147
    5 A2u 2185 2154 0.986 21 148
    6 A2u 860 844 0.981 21 149
    7 Eg 2194 2155 0.982 21 150
    8 Eg 934 929 0.995 21 151
    9 Eg 647 625 0.966 21 152
    10 Eu 2202 2179 0.989 21 153
    11 Eu 950 940 0.989 21 154
    12 Eu 389 379 0.974 21 155
CH2NH Methanimine 1 A' 3420 3263 0.954 22 156
    2 A' 3143 3024 0.962 22 157
    3 A' 3032 2914 0.961 22 158
    4 A' 1677 1638 0.977 22 159
    5 A' 1490 1452 0.974 22 160
    6 A' 1415 1344 0.950 22 161
    7 A' 1093 1058 0.968 22 162
    8 A" 1170 1127 0.963 22 163
    9 A" 1066 1061 0.995 22 164
CN Cyano radical 1 Σ 2100 2069 0.985 23 165
HCO Formyl radical 1 A' 2624 2434 0.928 24 166
    2 A' 1899 1868 0.984 24 167
    3 A' 1133 1081 0.954 24 168
CS carbon monosulfide 1 Σ 1281 1285 1.003 25 169
HO2 Hydroperoxy radical 1 A' 3629 3436 0.947 26 170
    2 A' 1496 1392 0.931 26 171
    3 A' 1147 1098 0.957 26 172
CH Methylidyne 1 Σ 2803 2861 1.021 27 173
OH Hydroxyl radical 1 Σ 3679 3738 1.016 28 174
CF Fluoromethylidyne 1 Σ 1313 1308 0.996 29 175
CCl carbon monochloride 1 Σ 865 877 1.013 30 176
HCP HCP 1 Σ 3325 3217 0.967 31 177
    2 Σ 1289 1278 0.991 31 178
    3 Π 652 674 1.034 31 179
LiCl lithium chloride 1 Σ 653 643 0.985 32 180
LiH Lithium Hydride 1 Σ 1369 1405 1.027 33 181
NaH sodium hydride 1 Σ 1117 1172 1.050 34 182
HCl Hydrogen chloride 1 Σ 2859 2991 1.046 35 183
NaCl Sodium Chloride 1 Σ 364 365 1.003 36 184
HF Hydrogen fluoride 1 Σ 4061 4138 1.019 37 185
NH3 Ammonia 1 A1 3474 3337 0.960 38 186
    2 A1 1184 950 0.803 38 187
    3 E 3609 3444 0.954 38 188
    4 E 1763 1627 0.923 38 189
NaF sodium fluoride 1 Σ 575 536 0.932 39 190
MgH2 magnesium dihydride 2 Σu 1595 1572 0.986 40 191
    3 Πu 449 440 0.980 40 192
H2O2 Hydrogen peroxide 1 A 3781 3599 0.952 41 193
    2 A 1508 1402 0.930 41 194
    3 A 899 877 0.975 41 195
    4 A 319 371 1.165 41 196
    5 B 3783 3608 0.954 41 197
    6 B 1337 1266 0.947 41 198
N2 Nitrogen diatomic 1 Σg 2339 2359 1.008 42 199
F2 Fluorine diatomic 1 Σg 771 917 1.189 43 200
Cl2 Chlorine diatomic 1 Σg 503 560 1.114 44 201
H2S Hydrogen sulfide 1 A1 2596 2615 1.007 45 202
    2 A1 1247 1183 0.948 45 203
    3 B2 2618 2626 1.003 45 204
AlH3 aluminum trihydride 1 A1' 1923 1900 0.988 46 205
    2 A2" 709 698 0.984 46 206
    3 E' 1935 1883 0.973 46 207
    4 E' 783 783 1.000 46 208
BeH2 beryllium dihydride 2 Σu 2219 2159 0.973 47 209
    3 Πu 714 698 0.977 47 210
LiF lithium fluoride 1 Σ 960 911 0.948 48 211
ClF Chlorine monofluoride 1 Σ 687 783 1.140 49 212
HOCl hypochlorous acid 1 A' 3757 3609 0.961 50 213
    2 A' 1312 1239 0.944 50 214
    3 A' 667 724 1.086 50 215
PH3 Phosphine 1 A1 2339 2323 0.993 51 216
    2 A1 1051 992 0.943 51 217
    3 E 2349 2328 0.991 51 218
    4 E 1153 1118 0.970 51 219
SiH4 Silane 1 A1 2215 2187 0.987 52 220
    2 E 968 975 1.007 52 221
    3 T2 2222 2191 0.986 52 222
    4 T2 920 914 0.993 52 223
SiO Silicon monoxide 1 Σ 1227 1242 1.012 53 224
SiF silicon monofluoride 1 Σ 852 857 1.006 54 225
MgS magnesium sulfide 1 Σ 520 529 1.017 55 226
SiN Silicon nitride 1 Σ 1182 1151 0.974 56 227
C2 Carbon diatomic 1 Σg 1830 1855 1.014 57 228
LiO lithium oxide 1 Σ 907 815 0.898 58 229
P2 Phosphorus diatomic 1 Σg 766 781 1.019 59 230
BS boron sulfide 1 Σ 1179 1180 1.001 60 231
AlS Aluminum sulfide 1 Σ 625 617 0.987 61 232
CP Carbon monophosphide 1 Σ 1267 1240 0.979 62 233
NaO sodium monoxide 1 Σ 559 492 0.881 63 234
SiS silicon monosulfide 1 Σ 738 750 1.015 64 235
BO boron monoxide 1 Σ 1886 1885 1.000 65 236
Si2 Silicon diatomic 1 Σg 492 511 1.039 66 237
BH3 boron trihydride 2 A2" 1144 1148 1.003 67 238
    3 E' 2657 2602 0.979 67 239
    4 E' 1188 1197 1.007 67 240
HCF Fluoromethylene 1 A' 2772 2643 0.953 68 241
    2 A' 1468 1403 0.956 68 242
    3 A' 1226 1189 0.970 68 243
H2S2 HSSH 1 A 2561 2556 0.998 69 244
    2 A 912 882 0.967 69 245
    3 A 488 515 1.055 69 246
    4 A 430 417 0.970 69 247
    5 B 2562 2559 0.999 69 248
    6 B 910 878 0.965 69 249
SiH3Cl chlorosilane 1 A1 2242 2201 0.982 70 250
    2 A1 967 949 0.981 70 251
    3 A1 546 551 1.008 70 252
    4 E 2255 2195 0.973 70 253
    5 E 956 954 0.998 70 254
    6 E 679 664 0.977 70 255
SiH3F monofluorosilane 1 A1 2246 2206 0.982 71 256
    2 A1 1029 990 0.962 71 257
    3 A1 874 872 0.998 71 258
    4 E 2251 2196 0.975 71 259
    5 E 962 956 0.994 71 260
    6 E 747 728 0.974 71 261
AlF Aluminum monofluoride 1 Σ 816 802 0.983 72 262
BeF Beryllium monofluoride 1 Σ 1234 1247 1.011 73 263
BeH beryllium monohydride 1 Σ 1990 2061 1.036 74 264
BeS beryllium sulfide 1 Σ 985 998 1.013 75 265
PH2 Phosphino radical 1 A1 2304 2310 1.003 76 266
    2 A1 1145 1102 0.962 76 267
SiH3 Silyl radical 1 A1 2183 2136 0.978 77 268
    2 A1 765 728 0.952 77 269
    3 E 2217 2185 0.986 77 270
    4 E 932 922 0.989 77 271
BH Boron monohydride 1 Σ 2304 2367 1.027 78 272
NH2 Amino radical 1 A1 3337 3219 0.965 79 273
    2 A1 1614 1497 0.928 79 274
    3 B2 3438 3301 0.960 79 275
NH Imidogen 1 Σ 3223 3283 1.019 80 276
SiH Silylidyne 1 Σ 1963 2043 1.040 81 277
BeCl beryllium chloride 1 Σ 856 847 0.989 82 278
HPO HPO 1 A' 2063 2095 1.015 83 279
    2 A' 1167 1188 1.018 83 280
    3 A' 1021 986 0.965 83 281
SiH2 silicon dihydride 1 A1 2007 1996 0.995 84 282
    2 A1 1021 999 0.979 84 283
    3 B2 2005 1993 0.994 84 284
SO Sulfur monoxide 1 Σ 1101 1151 1.045 85 285
SH Mercapto radical 1 Σ 2560 2696 1.053 86 286
SiCl Clorosilylidyne 1 Σ 519 536 1.032 87 287
NF nitrogen fluoride 1 Σ 1150 1141 0.992 88 288
PH phosphorus monohydride 1 Σ 2260 2364 1.046 89 289
AlH aluminum monohydride 1 Σ 1660 1682 1.014 90 290
HOF Hypofluorous acid 1 A' 3737 3537 0.946 91 291
    2 A' 1425 1393 0.977 91 292
    3 A' 859 886 1.031 91 293
HNO Nitrosyl hydride 1 A' 2901 2684 0.925 92 294
    2 A' 1614 1565 0.970 92 295
    3 A' 1579 1501 0.951 92 296
MgH magnesium monohydride 1 Σ 1422 1493 1.050 93 297
Li2 Lithium diatomic 1 Σg 348 351 1.011 94 298
BH2 boron dihydride 2 A1 1002 954 0.952 95 299
AlH2 aluminum dihydride 1 A1 1826 1770 0.969 96 300
    2 A1 758 760 1.003 96 301
    3 B2 1867 1807 0.968 96 302
HBS hydrogen boron sulfide 1 Σ 2793 2736 0.980 97 303
    2 Σ 1183 1172 0.991 97 304
MgF Magnesium monofluoride 1 Σ 721 712 0.987 98 305
MgCl magnesium monochloride 1 Σ 462 462 1.000 99 306
ClO Monochlorine monoxide 1 Σ 757 854 1.127 100 307
SCl sulfur monochloride 1 Σ 524 575 1.097 101 308
PF phosphorus monofluoride 1 Σ 812 847 1.043 102 309
SF Monosulfur monofluoride 1 Σ 771 838 1.087 103 310
PCl phosphorus chloride 1 Σ 513 577 1.125 104 311
PN Phosphorus mononitride 1 Σ 1329 1337 1.006 105 312
BCl boron monochloride 1 Σ 860 840 0.978 106 313
HBO Boron hydride oxide 1 Σ 2862 2850 0.996 107 314
    2 Σ 1832 1826 0.997 107 315
    3 Π 767 756 0.986 107 316
BeOH beryllium hydroxide 2 A' 1288 1246 0.967 108 317
S2 Sulfur diatomic 1 Σg 680 726 1.068 109 318
Na2 Sodium diatomic 1 Σg 153 159 1.038 110 319

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.

160
140
120
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