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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)/cc-pCVDZ

Scale factor How many Source
Molecules Vibrations
0.971 ± 0.025 57 182 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2921 2782 0.952 1 1
    2 A1 1786 1746 0.977 1 2
    3 A1 1536 1500 0.977 1 3
    4 B1 1177 1167 0.991 1 4
    5 B2 2984 2843 0.953 1 5
    6 B2 1267 1249 0.986 1 6
CH4 Methane 1 A1 3037 2917 0.960 2 7
    2 E 1552 1534 0.989 2 8
    3 T2 3173 3019 0.951 2 9
    4 T2 1335 1306 0.978 2 10
C2H6 Ethane 1 A1g 3045 2896 0.951 3 11
    2 A1g 1427 1388 0.973 3 12
    3 A1g 1024 995 0.972 3 13
    4 A1u 325 289 0.888 3 14
    5 A2u 3040 2915 0.959 3 15
    6 A2u 1395 1370 0.982 3 16
    7 Eg 3113 2969 0.954 3 17
    8 Eg 1494 1468 0.983 3 18
    9 Eg 1218 1190 0.977 3 19
    10 Eu 3135 2974 0.949 3 20
    11 Eu 1497 1460 0.975 3 21
    12 Eu 817 822 1.006 3 22
C2H4 Ethylene 1 Ag 3161 3026 0.958 4 23
    2 Ag 1670 1623 0.972 4 24
    3 Ag 1358 1342 0.989 4 25
    4 Au 1032 1023 0.991 4 26
    5 B1u 3142 2989 0.951 4 27
    6 B1u 1461 1444 0.988 4 28
    7 B2g 910 940 1.032 4 29
    8 B2u 3257 3105 0.953 4 30
    9 B2u 819 826 1.008 4 31
    10 B3g 3232 3086 0.955 4 32
    11 B3g 1230 1217 0.990 4 33
    12 B3u 951 949 0.999 4 34
C2H2 Acetylene 1 Σg 3497 3374 0.965 5 35
    2 Σg 1983 1974 0.996 5 36
    3 Σu 3406 3289 0.966 5 37
    4 Πg 535 612 1.145 5 38
    5 Πu 736 730 0.992 5 39
CH3Cl Methyl chloride 1 A1 3078 2966 0.964 6 40
    2 A1 1379 1355 0.982 6 41
    3 A1 745 732 0.982 6 42
    4 E 3191 3042 0.953 6 43
    5 E 1478 1455 0.984 6 44
    6 E 1026 1015 0.990 6 45
HCN Hydrogen cyanide 1 Σ 3443 3312 0.962 7 46
    2 Σ 2096 2089 0.997 7 47
    3 Π 708 712 1.006 7 48
CS2 Carbon disulfide 1 Σg 663 658 0.993 8 49
    2 Σu 1547 1535 0.992 8 50
    3 Πu 391 397 1.016 8 51
C2H4O Ethylene oxide 1 A1 3112 3006 0.966 9 52
    2 A1 1544 1467 0.950 9 53
    3 A1 1298 1267 0.976 9 54
    4 A1 1154 1146 0.993 9 55
    5 A1 896 857 0.957 9 56
    6 A2 3194 3063 0.959 9 57
    7 A2 1167 1050 0.900 9 58
    8 A2 1037 1020 0.983 9 59
    9 B1 3209 3065 0.955 9 60
    10 B1 1163 1146 0.985 9 61
    11 B1 813 797 0.981 9 62
    12 B2 3102 3006 0.969 9 63
    13 B2 1497 1459 0.974 9 64
    14 B2 1138 1159 1.018 9 65
    15 B2 846 824 0.974 9 66
CO2 Carbon dioxide 1 Σg 1338 1333 0.996 10 67
    2 Σu 2397 2349 0.980 10 68
    3 Πu 651 667 1.025 10 69
CH2CCH2 allene 1 A1 3145 3015 0.959 11 70
    2 A1 1478 1443 0.976 11 71
    3 A1 1075 1073 0.998 11 72
    4 B1 855 865 1.012 11 73
    5 B2 3144 3007 0.956 11 74
    6 B2 2010 1957 0.974 11 75
    7 B2 1426 1398 0.980 11 76
    8 E 3239 3086 0.953 11 77
    9 E 1013 999 0.986 11 78
    10 E 833 841 1.010 11 79
    11 E 340 355 1.046 11 80
CO Carbon monoxide 1 Σ 2144 2170 1.012 12 81
H2CS Thioformaldehyde 1 A1 3083 2971 0.964 13 82
    2 A1 1490 1456 0.977 13 83
    3 A1 1065 1059 0.994 13 84
    4 B1 995 990 0.995 13 85
    5 B2 3182 3025 0.951 13 86
    6 B2 999 991 0.992 13 87
MgO magnesium oxide 1 Σ 743 785 1.057 14 88
CN Cyano radical 1 Σ 2089 2069 0.990 15 89
OH Hydroxyl radical 1 Σ 3701 3738 1.010 16 90
SO2 Sulfur dioxide 1 A1 1073 1151 1.073 17 91
    2 A1 494 518 1.048 17 92
    3 B2 1266 1362 1.075 17 93
LiCl lithium chloride 1 Σ 619 643 1.039 18 94
LiH Lithium Hydride 1 Σ 1380 1405 1.018 19 95
BF3 Borane, trifluoro- 1 A1' 867 888 1.025 20 96
    2 A2" 712 691 0.971 20 97
    3 E' 1468 1449 0.987 20 98
    4 E' 483 480 0.995 20 99
HCl Hydrogen chloride 1 Σ 3021 2991 0.990 21 100
NaCl Sodium Chloride 1 Σ 351 365 1.039 22 101
HF Hydrogen fluoride 1 Σ 4153 4138 0.996 23 102
NaF sodium fluoride 1 Σ 591 536 0.906 24 103
MgH2 magnesium dihydride 2 Σu 1614 1572 0.974 25 104
    3 Πu 438 440 1.003 25 105
H2O2 Hydrogen peroxide 1 A 3784 3599 0.951 26 106
    2 A 1432 1402 0.979 26 107
    3 A 862 877 1.017 26 108
    4 A 329 371 1.128 26 109
    5 B 3782 3608 0.954 26 110
    6 B 1295 1266 0.977 26 111
N2 Nitrogen diatomic 1 Σg 2338 2359 1.009 27 112
H2O Water 1 A1 3821 3657 0.957 28 113
    2 A1 1690 1595 0.944 28 114
    3 B2 3927 3756 0.956 28 115
F2 Fluorine diatomic 1 Σg 783 917 1.171 29 116
Cl2 Chlorine diatomic 1 Σg 511 560 1.094 30 117
H2S Hydrogen sulfide 1 A1 2729 2615 0.958 31 118
    2 A1 1208 1183 0.979 31 119
    3 B2 2751 2626 0.955 31 120
AlF3 Aluminum trifluoride 1 A1' 669 690 1.031 32 121
    2 A2" 293 297 1.014 32 122
    3 E' 943 935 0.992 32 123
    4 E' 235 263 1.120 32 124
AlH3 aluminum trihydride 1 A1' 1916 1900 0.992 33 125
    2 A2" 720 698 0.969 33 126
    3 E' 1926 1883 0.977 33 127
    4 E' 791 783 0.991 33 128
BeH2 beryllium dihydride 2 Σu 2247 2159 0.961 34 129
    3 Πu 724 698 0.964 34 130
LiF lithium fluoride 1 Σ 953 911 0.955 35 131
FNO Nitrosyl fluoride 1 A' 1872 1844 0.985 36 132
    2 A' 787 766 0.974 36 133
    3 A' 519 520 1.002 36 134
ClF Chlorine monofluoride 1 Σ 711 783 1.102 37 135
HOCl hypochlorous acid 1 A' 3775 3609 0.956 38 136
    2 A' 1240 1239 0.999 38 137
    3 A' 677 724 1.070 38 138
PH3 Phosphine 1 A1 2413 2323 0.963 39 139
    2 A1 1035 992 0.958 39 140
    3 E 2425 2328 0.960 39 141
    4 E 1144 1118 0.977 39 142
SiH4 Silane 1 A1 2241 2187 0.976 40 143
    2 E 979 975 0.996 40 144
    3 T2 2252 2191 0.973 40 145
    4 T2 927 914 0.986 40 146
N2O Nitrous oxide 1 Σ 2283 2282 0.999 41 147
    2 Σ 1307 1298 0.993 41 148
    3 Π 580 596 1.028 41 149
SiO Silicon monoxide 1 Σ 1152 1242 1.078 42 150
BCl3 Borane, trichloro- 1 A1' 480 471 0.981 43 151
    2 A2" 462 460 0.995 43 152
    3 E' 994 956 0.962 43 153
    4 E' 258 243 0.941 43 154
C2 Carbon diatomic 1 Σg 1824 1855 1.017 44 155
P2 Phosphorus diatomic 1 Σg 756 781 1.033 45 156
P4 Phosphorus tetramer 1 A1 594 601 1.010 46 157
    2 E 353 361 1.023 46 158
    3 T2 446 467 1.047 46 159
BH3 boron trihydride 2 A2" 1158 1148 0.991 47 160
    3 E' 2694 2602 0.966 47 161
    4 E' 1215 1197 0.985 47 162
H2S2 Disulfane 1 A 2681 2556 0.953 48 163
    2 A 890 882 0.991 48 164
    3 A 501 515 1.026 48 165
    4 A 416 417 1.002 48 166
    5 B 2684 2559 0.953 48 167
    6 B 892 878 0.984 48 168
AlF Aluminum monofluoride 1 Σ 787 802 1.020 49 169
BeH beryllium monohydride 1 Σ 2033 2061 1.014 50 170
SiH Silylidyne 1 Σ 2020 2043 1.011 51 171
SO Sulfur monoxide 1 Σ 1080 1151 1.066 52 172
NF nitrogen fluoride 1 Σ 1120 1141 1.019 53 173
Li2 Lithium diatomic 1 Σg 345 351 1.020 54 174
S2 Sulfur diatomic 1 Σg 701 726 1.035 55 175
Na2 Sodium diatomic 1 Σg 151 159 1.053 56 176

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.

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