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Release 17bSeptember 2015
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)=FULL/aug-cc-pVTZ

Scale factor How many Source
Molecules Vibrations
0.964 ± 0.021 51 181 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2958 2782 0.940 1 1
    2 A1 1780 1746 0.981 1 2
    3 A1 1539 1500 0.975 1 3
    4 B1 1188 1167 0.982 1 4
    5 B2 2991 2843 0.951 1 5
    6 B2 1263 1249 0.989 1 6
HCOOH Formic acid 1 A' 3767 3570 0.948 2 7
    2 A' 3099 2943 0.950 2 8
    3 A' 1818 1770 0.973 2 9
    4 A' 1414 1387 0.981 2 10
    5 A' 1317 1229 0.933 2 11
    6 A' 1140 1105 0.969 2 12
    7 A' 633 625 0.988 2 13
    8 A" 1070 1033 0.966 2 14
    9 A" 673 638 0.948 2 15
CH3OH Methyl alcohol 1 A' 3865 3681 0.952 3 16
    2 A' 3129 3000 0.959 3 17
    3 A' 3028 2844 0.939 3 18
    4 A' 1534 1477 0.963 3 19
    5 A' 1491 1455 0.976 3 20
    6 A' 1384 1345 0.972 3 21
    7 A' 1089 1060 0.974 3 22
    8 A' 1061 1033 0.974 3 23
    9 A" 3069 2960 0.964 3 24
    10 A" 1525 1477 0.969 3 25
    11 A" 1190 1165 0.979 3 26
    12 A" 288 200 0.694 3 27
CH4 Methane 1 A1 3043 2917 0.959 4 28
    2 E 1584 1534 0.968 4 29
    3 T2 3147 3019 0.959 4 30
    4 T2 1356 1306 0.963 4 31
C2H6 Ethane 1 A1g 3047 2896 0.950 5 32
    2 A1g 1438 1388 0.965 5 33
    3 A1g 1018 995 0.977 5 34
    4 A1u 299 289 0.966 5 35
    5 A2u 3046 2915 0.957 5 36
    6 A2u 1415 1370 0.968 5 37
    7 Eg 3090 2969 0.961 5 38
    8 Eg 1524 1468 0.963 5 39
    9 Eg 1235 1190 0.964 5 40
    10 Eu 3112 2974 0.956 5 41
    11 Eu 1522 1460 0.959 5 42
    12 Eu 825 822 0.996 5 43
C2H4 Ethylene 1 Ag 3174 3026 0.954 6 44
    2 Ag 1679 1623 0.966 6 45
    3 Ag 1370 1342 0.980 6 46
    4 Au 1010 1023 1.013 6 47
    5 B1u 3140 2989 0.952 6 48
    6 B1u 1477 1444 0.977 6 49
    7 B2g 929 940 1.011 6 50
    8 B2u 3235 3105 0.960 6 51
    9 B2u 805 826 1.026 6 52
    10 B3g 3201 3086 0.964 6 53
    11 B3g 1242 1217 0.980 6 54
    12 B3u 964 949 0.984 6 55
C2H2 Acetylene 1 Σg 3539 3374 0.953 7 56
    2 Σg 2011 1974 0.982 7 57
    3 Σu 3377 3289 0.974 7 58
    4 Πg 634 612 0.965 7 59
    5 Πu 752 730 0.970 7 60
HCN Hydrogen cyanide 1 Σ 3467 3312 0.955 8 61
    2 Σ 2133 2089 0.979 8 62
    3 Π 700 712 1.018 8 63
CHONH2 formamide 1 A' 3754 3564 0.949 9 64
    2 A' 3620 3439 0.950 9 65
    3 A' 3002 2854 0.950 9 66
    4 A' 1798 1754 0.976 9 67
    5 A' 1632 1577 0.967 9 68
    6 A' 1424 1390 0.976 9 69
    7 A' 1277 1258 0.986 9 70
    8 A' 1050 1046 0.996 9 71
    9 A' 562 581 1.033 9 72
    10 A" 1063 1021 0.961 9 73
    11 A" 634 603 0.950 9 74
    12 A" 93 289 3.089 9 75
CS2 Carbon disulfide 1 Σg 671 658 0.981 10 76
    2 Σu 1557 1535 0.986 10 77
    3 Πu 398 397 0.997 10 78
C3H6 Cyclopropane 1 A1' 3170 3038 0.958 11 79
    2 A1' 1532 1479 0.965 11 80
    3 A1' 1221 1188 0.973 11 81
    4 A1" 1146 1126 0.983 11 82
    5 A2' 1079 1070 0.992 11 83
    6 A2" 3239 3103 0.958 11 84
    7 A2" 849 854 1.006 11 85
    8 E' 3155 3025 0.959 11 86
    9 E' 1481 1438 0.971 11 87
    10 E' 1050 1029 0.980 11 88
    11 E' 893 866 0.969 11 89
    12 E" 3216 3082 0.958 11 90
    13 E" 1216 1188 0.977 11 91
    14 E" 732 739 1.010 11 92
CO2 Carbon dioxide 1 Σg 1357 1333 0.982 12 93
    2 Σu 2398 2349 0.980 12 94
    3 Πu 673 667 0.991 12 95
CO Carbon monoxide 1 Σ 2173 2170 0.999 13 96
BeO beryllium oxide 1 Σ 1487 1457 0.980 14 97
C3H5 Allyl radical 1 A1 3244 3114 0.960 15 98
    2 A1 3166 3048 0.963 15 99
    4 A1 1524 1488 0.976 15 100
    5 A1 1274 1245 0.978 15 101
    6 A1 1038 1066 1.027 15 102
    7 A1 415 427 1.029 15 103
    9 A2 512 549 1.071 15 104
    10 B1 1009 968 0.959 15 105
    11 B1 818 802 0.980 15 106
    12 B1 520 518 0.996 15 107
    13 B2 3239 3105 0.959 15 108
    14 B2 3153 3016 0.957 15 109
    15 B2 1521 1463 0.962 15 110
    16 B2 1419 1389 0.979 15 111
    17 B2 1184 1182 0.999 15 112
CN Cyano radical 1 Σ 2144 2069 0.965 16 113
CH Methylidyne 1 sg 2916 2861 0.981 17 114
SO2 Sulfur dioxide 1 A1 1143 1151 1.007 18 115
    2 A1 508 518 1.019 18 116
    3 B2 1339 1362 1.017 18 117
LiH Lithium Hydride 1 Σ 1405 1405 1.001 19 118
BF3 Borane, trifluoro- 1 A1' 900 888 0.987 20 119
    2 A2" 702 691 0.984 20 120
    3 E' 1484 1449 0.976 20 121
    4 E' 481 480 0.999 20 122
NaH sodium hydride 1 Σ 1158 1172 1.012 21 123
HCl Hydrogen chloride 1 Σ 3006 2991 0.995 22 124
NaCl Sodium Chloride 1 Σ 351 365 1.040 23 125
HF Hydrogen fluoride 1 Σ 4143 4138 0.999 24 126
NH3 Ammonia 1 A1 3500 3337 0.954 25 127
    2 A1 1051 950 0.904 25 128
    3 E 3611 3444 0.954 25 129
    4 E 1673 1627 0.973 25 130
N2 Nitrogen diatomic 1 Σg 2369 2359 0.995 26 131
H2O Water 1 A1 3839 3657 0.952 27 132
    2 A1 1641 1595 0.972 27 133
    3 B2 3944 3756 0.952 27 134
F2 Fluorine diatomic 1 Σg 924 917 0.992 28 135
Cl2 Chlorine diatomic 1 Σg 549 560 1.020 29 136
H2S Hydrogen sulfide 1 A1 2723 2615 0.960 30 137
    2 A1 1222 1183 0.968 30 138
    3 B2 2734 2626 0.961 30 139
AlF3 Aluminum trifluoride 1 A1' 698 690 0.988 31 140
    2 A2" 310 297 0.959 31 141
    3 E' 962 935 0.972 31 142
    4 E' 226 263 1.162 31 143
AlH3 aluminum trihydride 1 A1' 1937 1900 0.981 32 144
    2 A2" 731 698 0.955 32 145
    3 E' 1937 1883 0.972 32 146
    4 E' 770 783 1.017 32 147
BeH2 beryllium dihydride 2 Σu 2199 2159 0.982 33 148
    3 Πu 665 698 1.050 33 149
ClF Chlorine monofluoride 1 Σ 781 783 1.004 34 150
N2O Nitrous oxide 1 Σ 2579 2282 0.885 35 151
    2 Σ 1374 1298 0.945 35 152
    3 Π 515 596 1.158 35 153
BCl3 Borane, trichloro- 1 A1' 482 471 0.977 36 154
    2 A2" 462 460 0.996 36 155
    3 E' 980 956 0.976 36 156
    4 E' 256 243 0.951 36 157
C2 Carbon diatomic 1 Σg 1878 1855 0.988 37 158
P2 Phosphorus diatomic 1 Σg 780 781 1.002 38 159
SiS silicon monosulfide 1 Σ 745 750 1.007 39 160
BH3 boron trihydride 2 A2" 1164 1148 0.986 40 161
    3 E' 2721 2602 0.956 40 162
    4 E' 1228 1197 0.975 40 163
H2S2 Disulfane 1 A 2680 2556 0.954 41 164
    2 A 903 882 0.976 41 165
    3 A 521 515 0.987 41 166
    4 A 434 417 0.962 41 167
    5 B 2681 2559 0.954 41 168
    6 B 898 878 0.977 41 169
AlCl Aluminum monochloride 1 Σ 480 482 1.004 42 170
BeH beryllium monohydride 1 Σ 2142 2061 0.962 43 171
BeCl beryllium chloride 1 Σ 859 847 0.985 44 172
SiH2 silicon dihydride 1 A1 2067 1996 0.966 45 173
    2 A1 1026 999 0.974 45 174
    3 B2 2066 1993 0.965 45 175
SO Sulfur monoxide 1 Σ 1142 1151 1.008 46 176
SH Mercapto radical 1 Σ 2706 2696 0.996 47 177
Li2 Lithium diatomic 1 Σg 343 351 1.024 48 178
SCl sulfur monochloride 1 Σ 571 577 1.011 49 179
SF Monosulfur monofluoride 1 Σ 835 838 1.003 50 180
Na2 Sodium diatomic 1 Σg 180 159 0.884 51 181

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.

90
80
70
60
50
40
30
20
10
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