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Release 18October 2016
NIST Standard Reference Database 101
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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)/aug-cc-pVTZ

Scale factor How many Source
Molecules Vibrations
0.970 ± 0.026 78 248 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2933 2782 0.949 1 1
    2 A1 1766 1746 0.989 1 2
    3 A1 1530 1500 0.981 1 3
    4 B1 1181 1167 0.988 1 4
    5 B2 3001 2843 0.947 1 5
    6 B2 1261 1249 0.990 1 6
HCOOH Formic acid 1 A' 3743 3570 0.954 2 7
    2 A' 3089 2943 0.953 2 8
    3 A' 1804 1770 0.981 2 9
    4 A' 1406 1387 0.987 2 10
    5 A' 1311 1229 0.938 2 11
    6 A' 1131 1105 0.977 2 12
    7 A' 627 625 0.997 2 13
    8 A" 1052 1033 0.982 2 14
    9 A" 667 638 0.957 2 15
CH3OH Methyl alcohol 1 A' 3843 3681 0.958 3 16
    2 A' 3128 3000 0.959 3 17
    3 A' 3011 2844 0.945 3 18
    4 A' 1522 1477 0.971 3 19
    5 A' 1484 1455 0.980 3 20
    6 A' 1379 1345 0.975 3 21
    7 A' 1082 1060 0.979 3 22
    8 A' 1054 1033 0.980 3 23
    9 A" 3069 2960 0.965 3 24
    10 A" 1512 1477 0.977 3 25
    11 A" 1176 1165 0.991 3 26
    12 A" 289 200 0.691 3 27
CH4 Methane 1 A1 3029 2917 0.963 4 28
    2 E 1573 1534 0.975 4 29
    3 T2 3148 3019 0.959 4 30
    4 T2 1350 1306 0.967 4 31
C2H6 Ethane 1 A1g 3033 2954 0.974 5 32
    2 A1g 1428 1388 0.972 5 33
    3 A1g 1010 995 0.985 5 34
    4 A1u 307 289 0.943 5 35
    5 A2u 3032 2896 0.955 5 36
    6 A2u 1412 1379 0.977 5 37
    7 Eg 3091 2969 0.960 5 38
    8 Eg 1515 1468 0.969 5 39
    9 Eg 1226 1190 0.970 5 40
    10 Eu 3114 2985 0.958 5 41
    11 Eu 1516 1469 0.969 5 42
    12 Eu 822 822 1.000 5 43
C2H4 Ethylene 1 Ag 3154 3026 0.960 6 44
    2 Ag 1665 1623 0.974 6 45
    3 Ag 1364 1342 0.984 6 46
    4 Au 1020 1023 1.003 6 47
    5 B1u 3135 2989 0.953 6 48
    6 B1u 1472 1444 0.981 6 49
    7 B2g 930 940 1.011 6 50
    8 B2u 3242 3105 0.958 6 51
    9 B2u 817 826 1.011 6 52
    10 B3g 3215 3086 0.960 6 53
    11 B3g 1240 1217 0.981 6 54
    12 B3u 959 949 0.990 6 55
C2H2 Acetylene 1 Σg 3504 3374 0.963 7 56
    2 Σg 1995 1974 0.990 7 57
    3 Σu 3396 3289 0.969 7 58
    4 Πg 592 612 1.033 7 59
    5 Πu 748 730 0.976 7 60
HCN Hydrogen cyanide 1 Σ 3434 3312 0.965 8 61
    2 Σ 2108 2089 0.991 8 62
    3 Π 717 712 0.993 8 63
CHONH2 formamide 1 A' 3742 3564 0.952 9 64
    2 A' 3599 3439 0.956 9 65
    3 A' 2990 2854 0.954 9 66
    4 A' 1782 1754 0.984 9 67
    5 A' 1620 1577 0.973 9 68
    6 A' 1414 1390 0.983 9 69
    7 A' 1270 1258 0.991 9 70
    8 A' 1049 1046 0.997 9 71
    9 A' 560 581 1.037 9 72
    10 A" 1043 1021 0.979 9 73
    11 A" 626 603 0.963 9 74
    12 A" 91i 289 -3.184 9 75
CS2 Carbon disulfide 1 Σg 664 658 0.991 10 76
    2 Σu 1547 1535 0.992 10 77
    3 Πu 392 397 1.013 10 78
C3H6 Cyclopropane 1 A1' 3151 3038 0.964 11 79
    2 A1' 1525 1479 0.970 11 80
    3 A1' 1209 1188 0.982 11 81
    4 A1" 1152 1126 0.977 11 82
    5 A2' 1077 1070 0.993 11 83
    6 A2" 3243 3103 0.957 11 84
    7 A2" 846 854 1.009 11 85
    8 E' 3141 3025 0.963 11 86
    9 E' 1474 1438 0.976 11 87
    10 E' 1047 1029 0.982 11 88
    11 E' 887 866 0.976 11 89
    12 E" 3223 3082 0.956 11 90
    13 E" 1209 1188 0.983 11 91
    14 E" 731 739 1.011 11 92
CH2CHCH3 Propene 1 A' 3223 3090 0.959 12 93
    2 A' 3143 3013 0.959 12 94
    3 A' 3130 2991 0.956 12 95
    4 A' 3107 2954 0.951 12 96
    5 A' 3024 2871 0.950 12 97
    6 A' 1690 1650 0.977 12 98
    7 A' 1504 1470 0.977 12 99
    8 A' 1451 1420 0.979 12 100
    9 A' 1411 1378 0.977 12 101
    10 A' 1317 1297 0.985 12 102
    11 A' 1190 1171 0.984 12 103
    12 A' 940 963 1.024 12 104
    13 A' 928 920 0.992 12 105
    14 A' 415 428 1.031 12 106
    15 A" 3085 2954 0.958 12 107
    16 A" 1491 1443 0.968 12 108
    17 A" 1068 1045 0.978 12 109
    18 A" 1008 991 0.983 12 110
    19 A" 921 912 0.991 12 111
    20 A" 580 578 0.997 12 112
    21 A" 200 174 0.871 12 113
CO2 Carbon dioxide 1 Σg 1340 1333 0.994 13 114
    2 Σu 2373 2349 0.990 13 115
    3 Πu 663 667 1.005 13 116
CO Carbon monoxide 1 Σ 2144 2170 1.012 14 117
H2CS Thioformaldehyde 1 A1 3081 2971 0.964 15 118
    2 A1 1488 1456 0.978 15 119
    3 A1 1063 1059 0.997 15 120
    4 B1 987 990 1.003 15 121
    5 B2 3171 3025 0.954 15 122
    6 B2 996 991 0.995 15 123
BeO beryllium oxide 1 Σ 1451 1457 1.004 16 124
LiOH lithium hydroxide 1 Σ 3999 3688 0.922 17 125
    2 Σ 928 871 0.938 17 126
    3 Π 345 257 0.743 17 127
H2 Hydrogen diatomic 1 Σg 4402 4401 1.000 18 128
C3H5 Allyl radical 1 A1 3250 3114 0.958 19 129
    2 A1 3153 3048 0.967 19 130
    4 A1 1522 1488 0.977 19 131
    5 A1 1272 1245 0.979 19 132
    6 A1 1035 1066 1.030 19 133
    7 A1 420 427 1.016 19 134
    9 A2 543 549 1.012 19 135
    10 B1 995 968 0.973 19 136
    11 B1 798 802 1.005 19 137
    12 B1 519 518 0.998 19 138
    13 B2 3247 3105 0.956 19 139
    14 B2 3146 3016 0.959 19 140
    15 B2 1511 1463 0.968 19 141
    16 B2 1417 1389 0.980 19 142
    17 B2 1183 1182 0.999 19 143
CN Cyano radical 1 Σ 2110 2069 0.980 20 144
HCO Formyl radical 1 A' 2706 2434 0.900 21 145
    2 A' 1882 1868 0.993 21 146
    3 A' 1109 1081 0.974 21 147
HO2 Hydroperoxy radical 1 A' 3641 3436 0.944 22 148
    2 A' 1429 1392 0.974 22 149
    3 A' 1125 1098 0.975 22 150
CH Methylidyne 1 sg 2844 2861 1.006 23 151
    1 Σ 3102 3145 1.014 23 152
OH Hydroxyl radical 1 Σ 3713 3738 1.007 24 153
SO2 Sulfur dioxide 1 A1 1136 1151 1.013 25 154
    2 A1 506 518 1.023 25 155
    3 B2 1332 1362 1.022 25 156
LiCl lithium chloride 1 Σ 628 643 1.024 26 157
LiH Lithium Hydride 1 Σ 1386 1405 1.014 27 158
NaH sodium hydride 1 Σ 1129 1172 1.038 28 159
HCl Hydrogen chloride 1 Σ 2992 2991 1.000 29 160
NaCl Sodium Chloride 1 Σ 347 365 1.052 30 161
HF Hydrogen fluoride 1 Σ 4128 4138 1.003 31 162
NaF sodium fluoride 1 Σ 532 536 1.007 32 163
MgH2 magnesium dihydride 2 Σu 1620 1572 0.970 33 164
    3 Πu 440 440 1.000 33 165
H2O2 Hydrogen peroxide 1 A 3777 3599 0.953 34 166
    2 A 1422 1402 0.986 34 167
    3 A 898 877 0.976 34 168
    4 A 376 371 0.986 34 169
    5 B 3777 3608 0.955 34 170
    6 B 1317 1266 0.961 34 171
N2 Nitrogen diatomic 1 Σg 2340 2359 1.008 35 172
H2O Water 1 A1 3811 3657 0.960 36 173
    2 A1 1646 1595 0.969 36 174
    3 B2 3920 3756 0.958 36 175
F2 Fluorine diatomic 1 Σg 916 917 1.001 37 176
Cl2 Chlorine diatomic 1 Σg 542 560 1.033 38 177
H2S Hydrogen sulfide 1 A1 2711 2615 0.965 39 178
    2 A1 1206 1183 0.981 39 179
    3 B2 2727 2626 0.963 39 180
AlF3 Aluminum trifluoride 1 A1' 688 690 1.002 40 181
    2 A2" 297 297 0.999 40 182
    3 E' 951 935 0.983 40 183
    4 E' 243 263 1.081 40 184
AlH3 aluminum trihydride 1 A1' 1932 1900 0.983 41 185
    2 A2" 714 698 0.977 41 186
    3 E' 1938 1883 0.972 41 187
    4 E' 789 783 0.993 41 188
BeH2 beryllium dihydride 2 Σu 2231 2159 0.968 42 189
    3 Πu 709 698 0.984 42 190
LiF lithium fluoride 1 Σ 885 911 1.029 43 191
ClF Chlorine monofluoride 1 Σ 772 783 1.014 44 192
N2O Nitrous oxide 1 Σ 2268 2282 1.006 45 193
    2 Σ 1287 1298 1.009 45 194
    3 Π 593 596 1.005 45 195
BCl3 Borane, trichloro- 1 A1' 474 471 0.993 46 196
    2 A2" 456 460 1.009 46 197
    3 E' 965 956 0.991 46 198
    4 E' 254 243 0.957 46 199
SiF silicon monofluoride 1 Σ 834 857 1.027 47 200
MgS magnesium sulfide 1 Σ 518 529 1.021 48 201
C2 Carbon diatomic 1 Σg 1841 1855 1.008 49 202
LiO lithium oxide 1 Σ 792 815 1.029 50 203
P2 Phosphorus diatomic 1 Σg 768 781 1.016 51 204
P4 Phosphorus tetramer 1 A1 607 601 0.990 52 205
    2 E 364 361 0.991 52 206
    3 T2 459 467 1.018 52 207
NaO sodium monoxide 1 Σ 472 492 1.042 53 208
SiS silicon monosulfide 1 Σ 734 750 1.021 54 209
BH3 boron trihydride 2 A2" 1158 1148 0.991 55 210
    3 E' 2695 2602 0.965 55 211
    4 E' 1217 1197 0.983 55 212
H2S2 Disulfane 1 A 2670 2556 0.957 56 213
    2 A 894 882 0.986 56 214
    3 A 512 515 1.004 56 215
    4 A 421 417 0.993 56 216
    5 B 2672 2559 0.957 56 217
    6 B 892 878 0.985 56 218
AlCl Aluminum monochloride 1 Σ 473 482 1.019 57 219
BeF Beryllium monofluoride 1 Σ 1242 1247 1.004 58 220
BeH beryllium monohydride 1 Σ 2037 2061 1.012 59 221
BeS beryllium sulfide 1 Σ 976 998 1.022 60 222
SiH3 Silyl radical 1 A1 2213 2136 0.965 61 223
    2 A1 763 728 0.954 61 224
    3 E 2250 2185 0.971 61 225
    4 E 934 922 0.987 61 226
BH Boron monohydride 1 Σ 2349 2367 1.008 62 227
NH Imidogen 1 Σ 3317 3314 0.999 63 228
SiH Silylidyne 1 Σ 2028 2043 1.007 64 229
BeCl beryllium monochloride 1 Σ 833 847 1.016 65 230
SiH2 silicon dihydride 1 A1 2058 1996 0.970 66 231
    2 A1 1015 999 0.984 66 232
    3 B2 2058 1993 0.968 66 233
SO Sulfur monoxide 1 Σ 1136 1151 1.013 67 234
    1 Σ 1078 1069 0.991 67 235
HS Mercapto radical 1 Σ 2691 2696 1.002 68 236
NF nitrogen fluoride 1 Σ 1131 1141 1.009 69 237
PH phosphorus monohydride 1 Σ 2372 2415 1.018 70 238
HOF Hypofluorous acid 1 A' 3751 3537 0.943 71 239
    2 A' 1389 1393 1.003 71 240
    3 A' 913 886 0.970 71 241
Li2 Lithium diatomic 1 Σg 345 351 1.019 72 242
SCl sulfur monochloride 1 Σ 562 577 1.027 73 243
SF Monosulfur monofluoride 1 Σ 827 838 1.013 74 244
BCl boron monochloride 1 Σ 829 840 1.013 75 245
S2 Sulfur diatomic 1 Σg 709 726 1.023 76 246
Na2 Sodium diatomic 1 Σg 152 159 1.047 77 247

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