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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty |
Scale factor | How many | Source | |
---|---|---|---|
Molecules | Vibrations | ||
0.959 ± 0.066 | 90 | 644 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4382 | 4161 | 0.950 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1359 | 1360 | 1.001 | 2 | 2 |
BeH | beryllium monohydride | 1 | Σ | 2037 | 1987 | 0.975 | 3 | 3 |
MgH | magnesium monohydride | 1 | Σ | 1464 | 1432 | 0.978 | 4 | 4 |
BH | Boron monohydride | 1 | Σ | 2346 | 2269 | 0.967 | 5 | 5 |
SiH | Silylidyne | 1 | Σ | 2032 | 1971 | 0.970 | 6 | 6 |
CN | Cyano radical | 1 | Σ | 2100 | 2042 | 0.973 | 7 | 7 |
N2 | Nitrogen diatomic | 1 | Σg | 2335 | 2330 | 0.998 | 8 | 8 |
1 | Σg | 1732 | 1733 | 1.001 | 8 | 9 | ||
PH | phosphorus monohydride | 1 | Σ | 2349 | 2276 | 0.969 | 9 | 10 |
OH | Hydroxyl radical | 1 | Σ | 3706 | 3570 | 0.963 | 10 | 11 |
LiO | lithium oxide | 1 | Σ | 830 | 799 | 0.963 | 11 | 12 |
BO | boron monoxide | 1 | Σ | 1825 | 1862 | 1.020 | 12 | 13 |
CO | Carbon monoxide | 1 | Σ | 2134 | 2143 | 1.004 | 13 | 14 |
NaO | sodium monoxide | 1 | Σ | 497 | 14 | 15 | ||
HS | Mercapto radical | 1 | Σ | 2703 | 2599 | 0.962 | 15 | 16 |
S2 | Sulfur diatomic | 1 | Σg | 696 | 720 | 1.034 | 16 | 17 |
HF | Hydrogen fluoride | 1 | Σ | 4154 | 3961 | 0.954 | 17 | 18 |
CF | Fluoromethylidyne | 1 | Σ | 1281 | 1286 | 1.004 | 18 | 19 |
F2 | Fluorine diatomic | 1 | Σg | 788 | 894 | 1.134 | 19 | 20 |
NaF | sodium fluoride | 1 | Σ | 579 | 529 | 0.913 | 20 | 21 |
SiF | silicon monofluoride | 1 | Σ | 835 | 848 | 1.015 | 21 | 22 |
SF | Monosulfur monofluoride | 1 | Σ | 794 | 829 | 1.044 | 22 | 23 |
LiCl | lithium chloride | 1 | Σ | 622 | 634 | 1.020 | 23 | 24 |
ClF | Chlorine monofluoride | 1 | Σ | 708 | 773 | 1.092 | 24 | 25 |
NaCl | Sodium Chloride | 1 | Σ | 350 | 361 | 1.033 | 25 | 26 |
SCl | sulfur monochloride | 1 | Σ | 536 | 577 | 1.076 | 26 | 27 |
Cl2 | Chlorine diatomic | 1 | Σg | 506 | 554 | 1.095 | 27 | 28 |
MgH2 | magnesium dihydride | 2 | Σu | 1614 | 1572 | 0.974 | 28 | 29 |
3 | Πu | 441 | 440 | 0.997 | 28 | 30 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3452 | 3312 | 0.960 | 29 | 31 |
2 | Σ | 2095 | 2089 | 0.997 | 29 | 32 | ||
3 | Π | 710 | 712 | 1.003 | 29 | 33 | ||
H2O | Water | 1 | A1 | 3822 | 3657 | 0.957 | 30 | 34 |
2 | A1 | 1691 | 1595 | 0.943 | 30 | 35 | ||
3 | B2 | 3929 | 3756 | 0.956 | 30 | 36 | ||
LiOH | lithium hydroxide | 1 | Σ | 3989 | 3688 | 0.924 | 31 | 37 |
2 | Σ | 999 | 871 | 0.872 | 31 | 38 | ||
3 | Π | 348 | 257 | 0.738 | 31 | 39 | ||
BeOH | beryllium monohydroxide | 2 | A' | 1232 | 1246 | 1.011 | 32 | 40 |
HBO | Boron hydride oxide | 1 | Σ | 2893 | 2850 | 0.985 | 33 | 41 |
2 | Σ | 1802 | 1826 | 1.013 | 33 | 42 | ||
3 | Π | 786 | 756 | 0.962 | 33 | 43 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3648 | 3436 | 0.942 | 34 | 44 |
2 | A' | 1425 | 1392 | 0.977 | 34 | 45 | ||
3 | A' | 1085 | 1098 | 1.012 | 34 | 46 | ||
N2O | Nitrous oxide | 1 | Σ | 2279 | 2224 | 0.976 | 35 | 47 |
2 | Σ | 1297 | 1285 | 0.991 | 35 | 48 | ||
3 | Π | 580 | 589 | 1.016 | 35 | 49 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2736 | 2615 | 0.956 | 36 | 50 |
2 | A1 | 1208 | 1183 | 0.979 | 36 | 51 | ||
3 | B2 | 2759 | 2626 | 0.952 | 36 | 52 | ||
OCS | Carbonyl sulfide | 1 | Σ | 2083 | 2062 | 0.990 | 37 | 53 |
2 | Σ | 865 | 859 | 0.993 | 37 | 54 | ||
3 | Π | 508 | 520 | 1.024 | 37 | 55 | ||
HCF | Fluoromethylene | 1 | A' | 2758 | 2643 | 0.958 | 38 | 56 |
2 | A' | 1431 | 1403 | 0.980 | 38 | 57 | ||
3 | A' | 1208 | 1189 | 0.985 | 38 | 58 | ||
CF2 | Difluoromethylene | 1 | A1 | 1233 | 1225 | 0.993 | 39 | 59 |
2 | A1 | 658 | 667 | 1.014 | 39 | 60 | ||
3 | B2 | 1153 | 1114 | 0.967 | 39 | 61 | ||
HOCl | hypochlorous acid | 1 | A' | 3777 | 3609 | 0.956 | 40 | 62 |
2 | A' | 1239 | 1239 | 1.000 | 40 | 63 | ||
3 | A' | 675 | 724 | 1.074 | 40 | 64 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1923 | 1900 | 0.988 | 41 | 65 |
2 | A2" | 722 | 698 | 0.967 | 41 | 66 | ||
3 | E' | 1934 | 1883 | 0.973 | 41 | 67 | ||
4 | E' | 793 | 783 | 0.988 | 41 | 68 | ||
SiH3 | Silyl radical | 1 | A1 | 2222 | 2136 | 0.961 | 42 | 69 |
2 | A1 | 775 | 728 | 0.939 | 42 | 70 | ||
3 | E | 2259 | 2185 | 0.968 | 42 | 71 | ||
4 | E | 936 | 922 | 0.985 | 42 | 72 | ||
NH3 | Ammonia | 1 | A1 | 3438 | 3337 | 0.970 | 43 | 73 |
2 | A1 | 1181 | 950 | 0.804 | 43 | 74 | ||
3 | E | 3567 | 3444 | 0.965 | 43 | 75 | ||
4 | E | 1688 | 1627 | 0.964 | 43 | 76 | ||
C2N2 | Cyanogen | 1 | Σg | 2352 | 2330 | 0.991 | 44 | 77 |
2 | Σg | 856 | 846 | 0.989 | 44 | 78 | ||
3 | Σu | 2155 | 2158 | 1.002 | 44 | 79 | ||
4 | Πg | 500 | 503 | 1.007 | 44 | 80 | ||
5 | Πu | 233 | 234 | 1.005 | 44 | 81 | ||
PH3 | Phosphine | 1 | A1 | 2422 | 2323 | 0.959 | 45 | 82 |
2 | A1 | 1035 | 992 | 0.959 | 45 | 83 | ||
3 | E | 2437 | 2328 | 0.955 | 45 | 84 | ||
4 | E | 1143 | 1118 | 0.978 | 45 | 85 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3788 | 3599 | 0.950 | 46 | 86 |
2 | A | 1432 | 1402 | 0.979 | 46 | 87 | ||
3 | A | 861 | 877 | 1.018 | 46 | 88 | ||
4 | A | 327 | 371 | 1.135 | 46 | 89 | ||
5 | B | 3786 | 3608 | 0.953 | 46 | 90 | ||
6 | B | 1295 | 1266 | 0.978 | 46 | 91 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3088 | 2971 | 0.962 | 47 | 92 |
2 | A1 | 1492 | 1456 | 0.975 | 47 | 93 | ||
3 | A1 | 1064 | 1059 | 0.995 | 47 | 94 | ||
4 | B1 | 989 | 990 | 1.002 | 47 | 95 | ||
5 | B2 | 3179 | 3025 | 0.951 | 47 | 96 | ||
6 | B2 | 1000 | 991 | 0.991 | 47 | 97 | ||
H2S2 | Disulfane | 1 | A | 2689 | 2556 | 0.951 | 48 | 98 |
2 | A | 888 | 882 | 0.993 | 48 | 99 | ||
3 | A | 497 | 515 | 1.034 | 48 | 100 | ||
4 | A | 414 | 417 | 1.009 | 48 | 101 | ||
5 | B | 2691 | 2559 | 0.951 | 48 | 102 | ||
6 | B | 890 | 878 | 0.986 | 48 | 103 | ||
SO3 | Sulfur trioxide | 1 | A1' | 983 | 1065 | 1.084 | 49 | 104 |
2 | A2" | 461 | 498 | 1.081 | 49 | 105 | ||
3 | E' | 1314 | 1391 | 1.058 | 49 | 106 | ||
4 | E' | 490 | 530 | 1.081 | 49 | 107 | ||
ClF3 | Chlorine trifluoride | 1 | A1 | 665 | 752 | 1.131 | 50 | 108 |
2 | A1 | 492 | 529 | 1.076 | 50 | 109 | ||
3 | A1 | 295 | 328 | 1.111 | 50 | 110 | ||
4 | B1 | 306 | 328 | 1.073 | 50 | 111 | ||
5 | B2 | 727 | 702 | 0.966 | 50 | 112 | ||
6 | B2 | 384 | 442 | 1.152 | 50 | 113 | ||
BCl3 | Borane, trichloro- | 1 | A1' | 480 | 471 | 0.982 | 51 | 114 |
2 | A2" | 463 | 460 | 0.994 | 51 | 115 | ||
3 | E' | 994 | 956 | 0.961 | 51 | 116 | ||
4 | E' | 258 | 243 | 0.940 | 51 | 117 | ||
CH4 | Methane | 1 | A1 | 3046 | 2917 | 0.958 | 52 | 118 |
2 | E | 1553 | 1534 | 0.988 | 52 | 119 | ||
3 | T2 | 3182 | 3019 | 0.949 | 52 | 120 | ||
4 | T2 | 1335 | 1306 | 0.978 | 52 | 121 | ||
SiH4 | Silane | 1 | A1 | 2255 | 2187 | 0.970 | 53 | 122 |
2 | E | 979 | 975 | 0.995 | 53 | 123 | ||
3 | T2 | 2267 | 2191 | 0.966 | 53 | 124 | ||
4 | T2 | 926 | 914 | 0.987 | 53 | 125 | ||
CH2NH | Methanimine | 1 | A' | 3408 | 3263 | 0.957 | 54 | 126 |
2 | A' | 3162 | 3024 | 0.956 | 54 | 127 | ||
3 | A' | 3054 | 2914 | 0.954 | 54 | 128 | ||
4 | A' | 1676 | 1638 | 0.978 | 54 | 129 | ||
5 | A' | 1475 | 1452 | 0.985 | 54 | 130 | ||
6 | A' | 1385 | 1344 | 0.971 | 54 | 131 | ||
7 | A' | 1069 | 1058 | 0.990 | 54 | 132 | ||
8 | A" | 1157 | 1127 | 0.974 | 54 | 133 | ||
9 | A" | 1056 | 1061 | 1.004 | 54 | 134 | ||
NH2OH | hydroxylamine | 1 | A' | 3830 | 3650 | 0.953 | 55 | 135 |
2 | A' | 3416 | 3294 | 0.964 | 55 | 136 | ||
3 | A' | 1666 | 1605 | 0.963 | 55 | 137 | ||
4 | A' | 1426 | 1353 | 0.949 | 55 | 138 | ||
5 | A' | 1184 | 1115 | 0.942 | 55 | 139 | ||
6 | A' | 911 | 895 | 0.983 | 55 | 140 | ||
7 | A" | 3501 | 3359 | 0.959 | 55 | 141 | ||
8 | A" | 1333 | 1295 | 0.971 | 55 | 142 | ||
9 | A" | 370 | 386 | 1.044 | 55 | 143 | ||
CH2CO | Ketene | 1 | A1 | 3212 | 3070 | 0.956 | 56 | 144 |
2 | A1 | 2193 | 2152 | 0.981 | 56 | 145 | ||
3 | A1 | 1409 | 1388 | 0.985 | 56 | 146 | ||
4 | A1 | 1147 | 1118 | 0.974 | 56 | 147 | ||
5 | B1 | 577 | 588 | 1.019 | 56 | 148 | ||
6 | B1 | 481 | 528 | 1.099 | 56 | 149 | ||
7 | B2 | 3328 | 3166 | 0.951 | 56 | 150 | ||
8 | B2 | 987 | 977 | 0.989 | 56 | 151 | ||
9 | B2 | 433 | 433 | 1.000 | 56 | 152 | ||
HCOOH | Formic acid | 1 | A' | 3745 | 3570 | 0.953 | 57 | 153 |
2 | A' | 3085 | 2943 | 0.954 | 57 | 154 | ||
3 | A' | 1842 | 1770 | 0.961 | 57 | 155 | ||
4 | A' | 1415 | 1387 | 0.981 | 57 | 156 | ||
5 | A' | 1334 | 1229 | 0.921 | 57 | 157 | ||
6 | A' | 1145 | 1105 | 0.965 | 57 | 158 | ||
7 | A' | 629 | 625 | 0.994 | 57 | 159 | ||
8 | A" | 1054 | 1033 | 0.980 | 57 | 160 | ||
9 | A" | 694 | 638 | 0.919 | 57 | 161 | ||
C3O2 | Carbon suboxide | 1 | Σg | 2223 | 2196 | 0.988 | 58 | 162 |
2 | Σg | 768 | 786 | 1.024 | 58 | 163 | ||
3 | Σu | 2380 | 2258 | 0.949 | 58 | 164 | ||
4 | Σu | 1607 | 1573 | 0.979 | 58 | 165 | ||
5 | Πg | 580 | 573 | 0.987 | 58 | 166 | ||
6 | Πu | 549 | 550 | 1.002 | 58 | 167 | ||
7 | Πu | 61 | 61 | 1.001 | 58 | 168 | ||
CH3F | Methyl fluoride | 1 | A1 | 3048 | 2930 | 0.961 | 59 | 169 |
2 | A1 | 1496 | 1464 | 0.978 | 59 | 170 | ||
3 | A1 | 1090 | 1049 | 0.962 | 59 | 171 | ||
4 | E | 3141 | 3006 | 0.957 | 59 | 172 | ||
5 | E | 1491 | 1467 | 0.984 | 59 | 173 | ||
6 | E | 1198 | 1182 | 0.987 | 59 | 174 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3084 | 2966 | 0.962 | 60 | 175 |
2 | A1 | 1379 | 1355 | 0.983 | 60 | 176 | ||
3 | A1 | 745 | 732 | 0.982 | 60 | 177 | ||
4 | E | 3197 | 3042 | 0.952 | 60 | 178 | ||
5 | E | 1478 | 1455 | 0.984 | 60 | 179 | ||
6 | E | 1026 | 1015 | 0.989 | 60 | 180 | ||
CH2Cl2 | Methylene chloride | 1 | A1 | 3130 | 2999 | 0.958 | 61 | 181 |
2 | A1 | 1461 | 1467 | 1.004 | 61 | 182 | ||
3 | A1 | 717 | 717 | 1.001 | 61 | 183 | ||
4 | A1 | 285 | 282 | 0.989 | 61 | 184 | ||
5 | A2 | 1174 | 1153 | 0.982 | 61 | 185 | ||
6 | B1 | 3212 | 3040 | 0.946 | 61 | 186 | ||
7 | B1 | 899 | 898 | 0.998 | 61 | 187 | ||
8 | B2 | 1290 | 1268 | 0.983 | 61 | 188 | ||
9 | B2 | 775 | 758 | 0.978 | 61 | 189 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2299 | 2224 | 0.967 | 62 | 190 |
2 | A1 | 953 | 954 | 1.001 | 62 | 191 | ||
3 | A1 | 524 | 527 | 1.007 | 62 | 192 | ||
4 | A1 | 186 | 188 | 1.013 | 62 | 193 | ||
5 | A2 | 719 | 710 | 0.987 | 62 | 194 | ||
6 | B1 | 2317 | 2237 | 0.965 | 62 | 195 | ||
7 | B1 | 594 | 602 | 1.013 | 62 | 196 | ||
8 | B2 | 888 | 876 | 0.987 | 62 | 197 | ||
9 | B2 | 592 | 590 | 0.997 | 62 | 198 | ||
CH2BrCl | Methane, bromochloro- | 1 | A' | 3136 | 3003 | 0.958 | 63 | 199 |
2 | A' | 1448 | 1482 | 1.024 | 63 | 200 | ||
3 | A' | 1254 | 1231 | 0.982 | 63 | 201 | ||
4 | A' | 755 | 744 | 0.986 | 63 | 202 | ||
5 | A' | 615 | 614 | 0.998 | 63 | 203 | ||
6 | A' | 228 | 229 | 1.004 | 63 | 204 | ||
7 | A" | 3221 | 3066 | 0.952 | 63 | 205 | ||
8 | A" | 1149 | 1128 | 0.981 | 63 | 206 | ||
9 | A" | 851 | 852 | 1.001 | 63 | 207 | ||
C4H2 | Diacetylene | 6 | Πg | 598 | 627 | 1.048 | 64 | 208 |
7 | Πg | 459 | 482 | 1.051 | 64 | 209 | ||
8 | Πu | 584 | 630 | 1.079 | 64 | 210 | ||
9 | Πu | 221 | 231 | 1.043 | 64 | 211 | ||
N2H4 | Hydrazine | 1 | A | 3535 | 3398 | 0.961 | 65 | 212 |
2 | A | 3433 | 3329 | 0.970 | 65 | 213 | ||
3 | A | 1686 | 1642 | 0.974 | 65 | 214 | ||
4 | A | 1367 | 1275 | 0.933 | 65 | 215 | ||
5 | A | 1135 | 1076 | 0.948 | 65 | 216 | ||
6 | A | 878 | 780 | 0.888 | 65 | 217 | ||
7 | A | 385 | 377 | 0.979 | 65 | 218 | ||
8 | B | 3541 | 3350 | 0.946 | 65 | 219 | ||
9 | B | 3416 | 3314 | 0.970 | 65 | 220 | ||
10 | B | 1672 | 1628 | 0.974 | 65 | 221 | ||
11 | B | 1324 | 1275 | 0.963 | 65 | 222 | ||
12 | B | 1086 | 966 | 0.890 | 65 | 223 | ||
CH3CN | Acetonitrile | 1 | A1 | 3077 | 2954 | 0.960 | 66 | 224 |
2 | A1 | 2287 | 2267 | 0.991 | 66 | 225 | ||
3 | A1 | 1404 | 1385 | 0.986 | 66 | 226 | ||
4 | A1 | 927 | 920 | 0.992 | 66 | 227 | ||
5 | E | 3174 | 3009 | 0.948 | 66 | 228 | ||
6 | E | 1471 | 1448 | 0.984 | 66 | 229 | ||
7 | E | 1052 | 1041 | 0.989 | 66 | 230 | ||
8 | E | 359 | 362 | 1.009 | 66 | 231 | ||
CH2NOH | formaldoxime | 1 | A' | 3828 | 3650 | 0.954 | 67 | 232 |
2 | A' | 3268 | 3110 | 0.952 | 67 | 233 | ||
3 | A' | 3130 | 2973 | 0.950 | 67 | 234 | ||
4 | A' | 1679 | 1639 | 0.977 | 67 | 235 | ||
5 | A' | 1448 | 1410 | 0.974 | 67 | 236 | ||
6 | A' | 1352 | 1319 | 0.976 | 67 | 237 | ||
7 | A' | 1174 | 1166 | 0.993 | 67 | 238 | ||
8 | A' | 916 | 893 | 0.974 | 67 | 239 | ||
9 | A' | 525 | 530 | 1.010 | 67 | 240 | ||
10 | A" | 940 | 953 | 1.013 | 67 | 241 | ||
11 | A" | 785 | 774 | 0.986 | 67 | 242 | ||
12 | A" | 412 | 400 | 0.971 | 67 | 243 | ||
CH3SH | Methanethiol | 1 | A' | 3171 | 3000 | 0.946 | 68 | 244 |
2 | A' | 3067 | 2931 | 0.956 | 68 | 245 | ||
3 | A' | 2725 | 2597 | 0.953 | 68 | 246 | ||
4 | A' | 1482 | 1475 | 0.995 | 68 | 247 | ||
5 | A' | 1355 | 1335 | 0.986 | 68 | 248 | ||
6 | A' | 1096 | 1074 | 0.980 | 68 | 249 | ||
7 | A' | 796 | 803 | 1.009 | 68 | 250 | ||
8 | A' | 717 | 708 | 0.988 | 68 | 251 | ||
9 | A" | 3167 | 3000 | 0.947 | 68 | 252 | ||
10 | A" | 1470 | 1430 | 0.973 | 68 | 253 | ||
11 | A" | 970 | 976 | 1.006 | 68 | 254 | ||
CF2CCl2 | difluorodichloroethylene | 1 | A1 | 1797 | 1749 | 0.974 | 69 | 255 |
2 | A1 | 1039 | 1032 | 0.994 | 69 | 256 | ||
3 | A1 | 627 | 622 | 0.992 | 69 | 257 | ||
4 | A1 | 434 | 434 | 1.000 | 69 | 258 | ||
5 | A1 | 257 | 258 | 1.005 | 69 | 259 | ||
6 | A2 | 155 | 167 | 1.074 | 69 | 260 | ||
7 | B1 | 577 | 564 | 0.977 | 69 | 261 | ||
8 | B1 | 319 | 323 | 1.011 | 69 | 262 | ||
9 | B2 | 1368 | 1327 | 0.970 | 69 | 263 | ||
10 | B2 | 1002 | 989 | 0.987 | 69 | 264 | ||
11 | B2 | 458 | 459 | 1.001 | 69 | 265 | ||
12 | B2 | 183 | 192 | 1.047 | 69 | 266 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1170 | 1122 | 0.959 | 70 | 267 |
2 | A1 | 410 | 401 | 0.979 | 70 | 268 | ||
3 | A1 | 174 | 176 | 1.009 | 70 | 269 | ||
5 | B2 | 746 | 728 | 0.975 | 70 | 270 | ||
6 | B2 | 294 | 289 | 0.983 | 70 | 271 | ||
7 | E | 958 | 917 | 0.957 | 70 | 272 | ||
8 | E | 501 | 512 | 1.023 | 70 | 273 | ||
9 | E | 97 | 104 | 1.072 | 70 | 274 | ||
C3H4 | cyclopropene | 1 | A1 | 3308 | 3158 | 0.955 | 71 | 275 |
2 | A1 | 3075 | 2909 | 0.946 | 71 | 276 | ||
3 | A1 | 1678 | 1653 | 0.985 | 71 | 277 | ||
4 | A1 | 1506 | 1483 | 0.984 | 71 | 278 | ||
5 | A1 | 1168 | 1110 | 0.950 | 71 | 279 | ||
6 | A1 | 917 | 905 | 0.987 | 71 | 280 | ||
7 | A2 | 1008 | 996 | 0.988 | 71 | 281 | ||
8 | A2 | 801 | 820 | 1.024 | 71 | 282 | ||
9 | B1 | 3151 | 2995 | 0.951 | 71 | 283 | ||
10 | B1 | 1090 | 1088 | 0.998 | 71 | 284 | ||
11 | B1 | 567 | 569 | 1.004 | 71 | 285 | ||
12 | B2 | 3264 | 3124 | 0.957 | 71 | 286 | ||
13 | B2 | 1065 | 1043 | 0.980 | 71 | 287 | ||
14 | B2 | 1027 | 1011 | 0.984 | 71 | 288 | ||
15 | B2 | 784 | 769 | 0.981 | 71 | 289 | ||
CH3NH2 | methyl amine | 1 | A' | 3469 | 3361 | 0.969 | 72 | 290 |
2 | A' | 3090 | 2961 | 0.958 | 72 | 291 | ||
3 | A' | 2995 | 2820 | 0.941 | 72 | 292 | ||
4 | A' | 1662 | 1623 | 0.976 | 72 | 293 | ||
5 | A' | 1493 | 1473 | 0.987 | 72 | 294 | ||
6 | A' | 1454 | 1430 | 0.983 | 72 | 295 | ||
7 | A' | 1199 | 1130 | 0.942 | 72 | 296 | ||
8 | A' | 1074 | 1044 | 0.972 | 72 | 297 | ||
9 | A' | 914 | 780 | 0.854 | 72 | 298 | ||
10 | A" | 3550 | 3427 | 0.965 | 72 | 299 | ||
11 | A" | 3132 | 2985 | 0.953 | 72 | 300 | ||
12 | A" | 1512 | 1485 | 0.982 | 72 | 301 | ||
13 | A" | 1366 | 1335 | 0.977 | 72 | 302 | ||
14 | A" | 980 | 72 | 303 | ||||
15 | A" | 337 | 268 | 0.796 | 72 | 304 | ||
CH2N4 | 1H-Tetrazole | 1 | A' | 3667 | 3447 | 0.940 | 73 | 305 |
2 | A' | 3310 | 3102 | 0.937 | 73 | 306 | ||
3 | A' | 1504 | 1441 | 0.958 | 73 | 307 | ||
4 | A' | 1469 | 1384 | 0.942 | 73 | 308 | ||
5 | A' | 1283 | 1259 | 0.981 | 73 | 309 | ||
6 | A' | 1255 | 1159 | 0.923 | 73 | 310 | ||
7 | A' | 1139 | 1084 | 0.952 | 73 | 311 | ||
8 | A' | 1056 | 1015 | 0.961 | 73 | 312 | ||
9 | A' | 1043 | 1002 | 0.961 | 73 | 313 | ||
10 | A' | 998 | 969 | 0.971 | 73 | 314 | ||
11 | A' | 950 | 925 | 0.974 | 73 | 315 | ||
12 | A" | 848 | 906 | 1.068 | 73 | 316 | ||
13 | A" | 726 | 663 | 0.913 | 73 | 317 | ||
14 | A" | 681 | 658 | 0.966 | 73 | 318 | ||
15 | A" | 539 | 578 | 1.073 | 73 | 319 | ||
C2H4S | Thiirane | 1 | A1 | 3145 | 3014 | 0.958 | 74 | 320 |
2 | A1 | 1494 | 1457 | 0.975 | 74 | 321 | ||
5 | A1 | 647 | 627 | 0.970 | 74 | 322 | ||
11 | B1 | 831 | 824 | 0.992 | 74 | 323 | ||
12 | B2 | 3139 | 3013 | 0.960 | 74 | 324 | ||
14 | B2 | 1061 | 1051 | 0.991 | 74 | 325 | ||
B2H6 | Diborane | 1 | Ag | 2630 | 2530 | 0.962 | 75 | 326 |
2 | Ag | 2187 | 2088 | 0.955 | 75 | 327 | ||
3 | Ag | 1204 | 1183 | 0.983 | 75 | 328 | ||
4 | Ag | 806 | 790 | 0.980 | 75 | 329 | ||
5 | Au | 834 | 833 | 1.000 | 75 | 330 | ||
6 | B1g | 2713 | 2596 | 0.957 | 75 | 331 | ||
7 | B1g | 929 | 915 | 0.985 | 75 | 332 | ||
8 | B1u | 2011 | 1930 | 0.960 | 75 | 333 | ||
9 | B1u | 993 | 973 | 0.980 | 75 | 334 | ||
10 | B2g | 1881 | 1760 | 0.936 | 75 | 335 | ||
11 | B2g | 874 | 860 | 0.984 | 75 | 336 | ||
12 | B2u | 2726 | 2609 | 0.957 | 75 | 337 | ||
13 | B2u | 975 | 949 | 0.973 | 75 | 338 | ||
14 | B2u | 360 | 369 | 1.023 | 75 | 339 | ||
15 | B3g | 1057 | 1020 | 0.965 | 75 | 340 | ||
16 | B3u | 2614 | 2520 | 0.964 | 75 | 341 | ||
17 | B3u | 1749 | 1603 | 0.917 | 75 | 342 | ||
18 | B3u | 1188 | 1172 | 0.986 | 75 | 343 | ||
C2H6 | Ethane | 1 | A1g | 3052 | 2954 | 0.968 | 76 | 344 |
2 | A1g | 1427 | 1388 | 0.972 | 76 | 345 | ||
3 | A1g | 1027 | 995 | 0.969 | 76 | 346 | ||
4 | A1u | 325 | 289 | 0.888 | 76 | 347 | ||
5 | A2u | 3047 | 2896 | 0.951 | 76 | 348 | ||
6 | A2u | 1395 | 1379 | 0.988 | 76 | 349 | ||
7 | Eg | 3120 | 2969 | 0.951 | 76 | 350 | ||
8 | Eg | 1495 | 1468 | 0.982 | 76 | 351 | ||
9 | Eg | 1218 | 1190 | 0.977 | 76 | 352 | ||
10 | Eu | 3142 | 2985 | 0.950 | 76 | 353 | ||
11 | Eu | 1498 | 1469 | 0.981 | 76 | 354 | ||
12 | Eu | 817 | 822 | 1.006 | 76 | 355 | ||
Si2H6 | disilane | 1 | A1g | 2239 | 2152 | 0.961 | 77 | 356 |
2 | A1g | 927 | 909 | 0.980 | 77 | 357 | ||
3 | A1g | 435 | 434 | 0.998 | 77 | 358 | ||
4 | A1u | 132 | 131 | 0.991 | 77 | 359 | ||
5 | A2u | 2230 | 2154 | 0.966 | 77 | 360 | ||
6 | A2u | 856 | 844 | 0.986 | 77 | 361 | ||
7 | Eg | 2243 | 2155 | 0.961 | 77 | 362 | ||
8 | Eg | 945 | 929 | 0.983 | 77 | 363 | ||
9 | Eg | 633 | 625 | 0.987 | 77 | 364 | ||
10 | Eu | 2251 | 2179 | 0.968 | 77 | 365 | ||
11 | Eu | 959 | 940 | 0.980 | 77 | 366 | ||
12 | Eu | 372 | 379 | 1.019 | 77 | 367 | ||
C3H3NO | Oxazole | 1 | A' | 3318 | 3170 | 0.955 | 78 | 368 |
2 | A' | 3297 | 3144 | 0.954 | 78 | 369 | ||
3 | A' | 3281 | 3141 | 0.957 | 78 | 370 | ||
4 | A' | 1579 | 1537 | 0.973 | 78 | 371 | ||
5 | A' | 1546 | 1504 | 0.973 | 78 | 372 | ||
6 | A' | 1355 | 1324 | 0.977 | 78 | 373 | ||
7 | A' | 1266 | 1252 | 0.989 | 78 | 374 | ||
8 | A' | 1171 | 1139 | 0.973 | 78 | 375 | ||
9 | A' | 1118 | 1086 | 0.971 | 78 | 376 | ||
10 | A' | 1100 | 1078 | 0.980 | 78 | 377 | ||
11 | A' | 1071 | 1046 | 0.976 | 78 | 378 | ||
12 | A' | 915 | 899 | 0.983 | 78 | 379 | ||
13 | A' | 905 | 854 | 0.944 | 78 | 380 | ||
14 | A" | 851 | 907 | 1.066 | 78 | 381 | ||
15 | A" | 833 | 830 | 0.996 | 78 | 382 | ||
16 | A" | 751 | 750 | 0.999 | 78 | 383 | ||
17 | A" | 653 | 647 | 0.991 | 78 | 384 | ||
18 | A" | 613 | 607 | 0.990 | 78 | 385 | ||
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 1 | A | 3160 | 3005 | 0.951 | 79 | 386 |
2 | A | 3099 | 2957 | 0.954 | 79 | 387 | ||
3 | A | 1468 | 1433 | 0.976 | 79 | 388 | ||
4 | A | 1342 | 1315 | 0.980 | 79 | 389 | ||
5 | A | 1228 | 1207 | 0.983 | 79 | 390 | ||
6 | A | 1065 | 1027 | 0.965 | 79 | 391 | ||
7 | A | 964 | 948 | 0.983 | 79 | 392 | ||
8 | A | 678 | 669 | 0.987 | 79 | 393 | ||
9 | A | 265 | 272 | 1.028 | 79 | 394 | ||
10 | A | 120 | 125 | 1.046 | 79 | 395 | ||
11 | B | 3171 | 3005 | 0.948 | 79 | 396 | ||
12 | B | 3089 | 2957 | 0.957 | 79 | 397 | ||
13 | B | 1463 | 1436 | 0.982 | 79 | 398 | ||
14 | B | 1315 | 1292 | 0.983 | 79 | 399 | ||
15 | B | 1157 | 1146 | 0.990 | 79 | 400 | ||
16 | B | 899 | 890 | 0.990 | 79 | 401 | ||
17 | B | 702 | 693 | 0.987 | 79 | 402 | ||
18 | B | 412 | 410 | 0.995 | 79 | 403 | ||
CH3CH2SH | ethanethiol | 1 | A | 3151 | 2980 | 0.946 | 80 | 404 |
1 | A' | 3141 | 2966 | 0.944 | 80 | 405 | ||
2 | A' | 3072 | 2872 | 0.935 | 80 | 406 | ||
2 | A | 3131 | 2967 | 0.948 | 80 | 407 | ||
3 | A | 3121 | 2930 | 0.939 | 80 | 408 | ||
3 | A' | 3052 | 2872 | 0.941 | 80 | 409 | ||
4 | A' | 2723 | 2580 | 0.947 | 80 | 410 | ||
4 | A | 3073 | 2902 | 0.944 | 80 | 411 | ||
5 | A | 3045 | 2875 | 0.944 | 80 | 412 | ||
5 | A' | 1495 | 1453 | 0.972 | 80 | 413 | ||
6 | A' | 1484 | 1453 | 0.979 | 80 | 414 | ||
6 | A | 2714 | 2591 | 0.955 | 80 | 415 | ||
7 | A | 1489 | 1462 | 0.982 | 80 | 416 | ||
7 | A' | 1406 | 1385 | 0.985 | 80 | 417 | ||
8 | A' | 1299 | 1309 | 1.008 | 80 | 418 | ||
8 | A | 1483 | 1452 | 0.979 | 80 | 419 | ||
9 | A | 1470 | 1437 | 0.977 | 80 | 420 | ||
9 | A' | 1116 | 1097 | 0.983 | 80 | 421 | ||
10 | A' | 1006 | 978 | 0.972 | 80 | 422 | ||
10 | A | 1405 | 1377 | 0.980 | 80 | 423 | ||
11 | A | 1305 | 1269 | 0.973 | 80 | 424 | ||
11 | A' | 866 | 870 | 1.005 | 80 | 425 | ||
12 | A' | 682 | 660 | 0.968 | 80 | 426 | ||
12 | A | 1276 | 1246 | 0.976 | 80 | 427 | ||
13 | A | 1122 | 1093 | 0.974 | 80 | 428 | ||
13 | A' | 304 | 332 | 1.091 | 80 | 429 | ||
14 | A" | 3148 | 2966 | 0.942 | 80 | 430 | ||
14 | A | 1073 | 1051 | 0.979 | 80 | 431 | ||
15 | A | 997 | 970 | 0.973 | 80 | 432 | ||
15 | A" | 3123 | 2930 | 0.938 | 80 | 433 | ||
16 | A" | 1485 | 1453 | 0.979 | 80 | 434 | ||
16 | A | 871 | 867 | 0.995 | 80 | 435 | ||
17 | A | 735 | 735 | 1.000 | 80 | 436 | ||
17 | A" | 1265 | 1269 | 1.004 | 80 | 437 | ||
18 | A" | 1042 | 1049 | 1.007 | 80 | 438 | ||
18 | A | 668 | 658 | 0.985 | 80 | 439 | ||
19 | A | 331 | 319 | 0.964 | 80 | 440 | ||
19 | A" | 786 | 745 | 0.948 | 80 | 441 | ||
20 | A | 271 | 80 | 442 | ||||
21 | A | 219 | 80 | 443 | ||||
CHCCH2CH3 | 1-Butyne | 1 | A' | 3462 | 3332 | 0.962 | 81 | 444 |
2 | A' | 3143 | 2988 | 0.951 | 81 | 445 | ||
3 | A' | 3057 | 81 | 446 | ||||
4 | A' | 3053 | 81 | 447 | ||||
5 | A' | 2160 | 2116 | 0.980 | 81 | 448 | ||
6 | A' | 1495 | 1470 | 0.983 | 81 | 449 | ||
7 | A' | 1470 | 1446 | 0.983 | 81 | 450 | ||
8 | A' | 1408 | 1385 | 0.984 | 81 | 451 | ||
9 | A' | 1350 | 1322 | 0.980 | 81 | 452 | ||
10 | A' | 1092 | 1070 | 0.980 | 81 | 453 | ||
11 | A' | 1040 | 1008 | 0.970 | 81 | 454 | ||
12 | A' | 849 | 840 | 0.989 | 81 | 455 | ||
13 | A' | 596 | 634 | 1.063 | 81 | 456 | ||
14 | A' | 493 | 509 | 1.032 | 81 | 457 | ||
15 | A' | 187 | 197 | 1.051 | 81 | 458 | ||
16 | A" | 3151 | 2988 | 0.948 | 81 | 459 | ||
17 | A" | 3100 | 2939 | 0.948 | 81 | 460 | ||
18 | A" | 1487 | 1462 | 0.983 | 81 | 461 | ||
19 | A" | 1285 | 1261 | 0.981 | 81 | 462 | ||
20 | A" | 1104 | 1090 | 0.987 | 81 | 463 | ||
21 | A" | 781 | 782 | 1.001 | 81 | 464 | ||
22 | A" | 593 | 630 | 1.063 | 81 | 465 | ||
23 | A" | 341 | 344 | 1.009 | 81 | 466 | ||
24 | A" | 223 | 213 | 0.953 | 81 | 467 | ||
C4H6 | Bicyclo[1.1.0]butane | 1 | A1 | 3272 | 3131 | 0.957 | 82 | 468 |
2 | A1 | 3193 | 3044 | 0.953 | 82 | 469 | ||
3 | A1 | 3084 | 2935 | 0.952 | 82 | 470 | ||
4 | A1 | 1524 | 1501 | 0.985 | 82 | 471 | ||
5 | A1 | 1287 | 1266 | 0.984 | 82 | 472 | ||
6 | A1 | 1101 | 1081 | 0.981 | 82 | 473 | ||
7 | A1 | 855 | 839 | 0.981 | 82 | 474 | ||
8 | A1 | 646 | 657 | 1.017 | 82 | 475 | ||
9 | A1 | 403 | 423 | 1.049 | 82 | 476 | ||
10 | A2 | 1183 | 1172 | 0.991 | 82 | 477 | ||
11 | A2 | 1083 | 1063 | 0.982 | 82 | 478 | ||
12 | A2 | 920 | 909 | 0.987 | 82 | 479 | ||
13 | A2 | 869 | 838 | 0.965 | 82 | 480 | ||
14 | B1 | 3259 | 3120 | 0.957 | 82 | 481 | ||
15 | B1 | 1171 | 1110 | 0.948 | 82 | 482 | ||
16 | B1 | 1137 | 1092 | 0.961 | 82 | 483 | ||
17 | B1 | 988 | 980 | 0.992 | 82 | 484 | ||
18 | B1 | 751 | 737 | 0.981 | 82 | 485 | ||
19 | B2 | 3194 | 3044 | 0.953 | 82 | 486 | ||
20 | B2 | 3088 | 2969 | 0.961 | 82 | 487 | ||
21 | B2 | 1485 | 1485 | 0.999 | 82 | 488 | ||
22 | B2 | 1328 | 1261 | 0.950 | 82 | 489 | ||
23 | B2 | 1101 | 1081 | 0.981 | 82 | 490 | ||
24 | B2 | 937 | 935 | 0.998 | 82 | 491 | ||
C3H6O | 2-Propen-1-ol | 1 | A | 3814 | 3675 | 0.963 | 83 | 492 |
2 | A | 3248 | 3102 | 0.955 | 83 | 493 | ||
3 | A | 3169 | 3022 | 0.954 | 83 | 494 | ||
4 | A | 3148 | 2995 | 0.951 | 83 | 495 | ||
5 | A | 3095 | 2934 | 0.948 | 83 | 496 | ||
6 | A | 3007 | 2866 | 0.953 | 83 | 497 | ||
7 | A | 1695 | 1654 | 0.975 | 83 | 498 | ||
8 | A | 1497 | 1453 | 0.971 | 83 | 499 | ||
9 | A | 1455 | 1414 | 0.972 | 83 | 500 | ||
10 | A | 1426 | 1384 | 0.970 | 83 | 501 | ||
11 | A | 1358 | 1320 | 0.972 | 83 | 502 | ||
12 | A | 1292 | 1293 | 1.001 | 83 | 503 | ||
13 | A | 1229 | 1191 | 0.969 | 83 | 504 | ||
14 | A | 1149 | 1132 | 0.985 | 83 | 505 | ||
15 | A | 1088 | 1110 | 1.021 | 83 | 506 | ||
16 | A | 1005 | 1038 | 1.032 | 83 | 507 | ||
17 | A | 945 | 995 | 1.053 | 83 | 508 | ||
18 | A | 922 | 919 | 0.997 | 83 | 509 | ||
19 | A | 919 | 885 | 0.963 | 83 | 510 | ||
20 | A | 649 | 606 | 0.933 | 83 | 511 | ||
22 | A | 359 | 377 | 1.051 | 83 | 512 | ||
23 | A | 331 | 277 | 0.838 | 83 | 513 | ||
24 | A | 113 | 188 | 1.661 | 83 | 514 | ||
CH3CH2CHO | Propanal | 1 | A' | 3151 | 2981 | 0.946 | 84 | 515 |
2 | A' | 3064 | 2904 | 0.948 | 84 | 516 | ||
3 | A' | 3036 | 2895 | 0.953 | 84 | 517 | ||
4 | A' | 2911 | 2809 | 0.965 | 84 | 518 | ||
5 | A' | 1796 | 1743 | 0.970 | 84 | 519 | ||
6 | A' | 1491 | 1460 | 0.979 | 84 | 520 | ||
7 | A' | 1450 | 1416 | 0.976 | 84 | 521 | ||
8 | A' | 1417 | 1390 | 0.981 | 84 | 522 | ||
9 | A' | 1403 | 1376 | 0.981 | 84 | 523 | ||
10 | A' | 1368 | 1335 | 0.976 | 84 | 524 | ||
11 | A' | 1119 | 1093 | 0.977 | 84 | 525 | ||
12 | A' | 1004 | 993 | 0.989 | 84 | 526 | ||
13 | A' | 872 | 848 | 0.973 | 84 | 527 | ||
14 | A' | 665 | 668 | 1.005 | 84 | 528 | ||
15 | A' | 260 | 271 | 1.041 | 84 | 529 | ||
16 | A" | 3154 | 2992 | 0.949 | 84 | 530 | ||
17 | A" | 3076 | 2942 | 0.956 | 84 | 531 | ||
18 | A" | 1486 | 1451 | 0.976 | 84 | 532 | ||
19 | A" | 1274 | 1250 | 0.981 | 84 | 533 | ||
20 | A" | 1139 | 1118 | 0.982 | 84 | 534 | ||
21 | A" | 894 | 892 | 0.998 | 84 | 535 | ||
22 | A" | 674 | 660 | 0.979 | 84 | 536 | ||
23 | A" | 242 | 220 | 0.909 | 84 | 537 | ||
24 | A" | 140 | 135 | 0.965 | 84 | 538 | ||
C3H6O | Oxetane | 1 | A1 | 3096 | 2959 | 0.956 | 85 | 539 |
2 | A1 | 3042 | 2930 | 0.963 | 85 | 540 | ||
3 | A1 | 1539 | 1473 | 0.957 | 85 | 541 | ||
4 | A1 | 1479 | 1461 | 0.988 | 85 | 542 | ||
5 | A1 | 1384 | 1342 | 0.970 | 85 | 543 | ||
6 | A1 | 1056 | 1134 | 1.074 | 85 | 544 | ||
7 | A1 | 940 | 1018 | 1.083 | 85 | 545 | ||
8 | A1 | 824 | 908 | 1.101 | 85 | 546 | ||
9 | A2 | 3085 | 3000 | 0.973 | 85 | 547 | ||
10 | A2 | 1226 | 1283 | 1.046 | 85 | 548 | ||
11 | A2 | 1166 | 1185 | 1.016 | 85 | 549 | ||
12 | A2 | 833 | 986 | 1.184 | 85 | 550 | ||
13 | B1 | 3159 | 3007 | 0.952 | 85 | 551 | ||
14 | B1 | 3084 | 2940 | 0.953 | 85 | 552 | ||
15 | B1 | 1187 | 1225 | 1.032 | 85 | 553 | ||
16 | B1 | 1145 | 1142 | 0.997 | 85 | 554 | ||
17 | B1 | 756 | 836 | 1.106 | 85 | 555 | ||
18 | B1 | 37i | 90 | -2.412 | 85 | 556 | ||
19 | B2 | 3032 | 2966 | 0.978 | 85 | 557 | ||
20 | B2 | 1509 | 1508 | 0.999 | 85 | 558 | ||
21 | B2 | 1309 | 1458 | 1.114 | 85 | 559 | ||
22 | B2 | 1258 | 1363 | 1.084 | 85 | 560 | ||
23 | B2 | 1054 | 1228 | 1.165 | 85 | 561 | ||
24 | B2 | 953 | 936 | 0.983 | 85 | 562 | ||
CH3OCH2CN | Methoxyacetonitrile | 1 | A | 3170 | 3018 | 0.952 | 86 | 563 |
2 | A | 3139 | 2985 | 0.951 | 86 | 564 | ||
3 | A | 3086 | 2958 | 0.959 | 86 | 565 | ||
4 | A | 3024 | 2945 | 0.974 | 86 | 566 | ||
5 | A | 3012 | 2922 | 0.970 | 86 | 567 | ||
6 | A | 2268 | 2245 | 0.990 | 86 | 568 | ||
7 | A | 1503 | 1472 | 0.979 | 86 | 569 | ||
8 | A | 1482 | 1452 | 0.979 | 86 | 570 | ||
9 | A | 1477 | 1439 | 0.974 | 86 | 571 | ||
10 | A | 1464 | 1431 | 0.977 | 86 | 572 | ||
11 | A | 1387 | 1368 | 0.987 | 86 | 573 | ||
12 | A | 1311 | 1287 | 0.982 | 86 | 574 | ||
13 | A | 1221 | 1199 | 0.982 | 86 | 575 | ||
14 | A | 1180 | 1161 | 0.984 | 86 | 576 | ||
15 | A | 1166 | 1127 | 0.966 | 86 | 577 | ||
16 | A | 1029 | 1016 | 0.987 | 86 | 578 | ||
17 | A | 961 | 925 | 0.962 | 86 | 579 | ||
18 | A | 895 | 890 | 0.994 | 86 | 580 | ||
19 | A | 586 | 586 | 1.000 | 86 | 581 | ||
20 | A | 396 | 404 | 1.021 | 86 | 582 | ||
21 | A | 345 | 347 | 1.005 | 86 | 583 | ||
22 | A | 255 | 243 | 0.954 | 86 | 584 | ||
23 | A | 174 | 170 | 0.980 | 86 | 585 | ||
24 | A | 117 | 113 | 0.970 | 86 | 586 | ||
C3H8 | Propane | 1 | A1 | 3129 | 2977 | 0.951 | 87 | 587 |
2 | A1 | 3044 | 2962 | 0.973 | 87 | 588 | ||
3 | A1 | 3038 | 2887 | 0.950 | 87 | 589 | ||
4 | A1 | 1503 | 1476 | 0.982 | 87 | 590 | ||
5 | A1 | 1480 | 1462 | 0.988 | 87 | 591 | ||
6 | A1 | 1415 | 1392 | 0.983 | 87 | 592 | ||
7 | A1 | 1177 | 1158 | 0.984 | 87 | 593 | ||
8 | A1 | 892 | 869 | 0.974 | 87 | 594 | ||
9 | A1 | 364 | 369 | 1.014 | 87 | 595 | ||
10 | A2 | 3117 | 2967 | 0.952 | 87 | 596 | ||
11 | A2 | 1481 | 1451 | 0.980 | 87 | 597 | ||
12 | A2 | 1311 | 1278 | 0.975 | 87 | 598 | ||
13 | A2 | 902 | 940 | 1.042 | 87 | 599 | ||
14 | A2 | 229 | 216 | 0.944 | 87 | 600 | ||
15 | B1 | 3126 | 2973 | 0.951 | 87 | 601 | ||
16 | B1 | 3080 | 2968 | 0.964 | 87 | 602 | ||
17 | B1 | 1498 | 1472 | 0.983 | 87 | 603 | ||
18 | B1 | 1211 | 1192 | 0.984 | 87 | 604 | ||
19 | B1 | 747 | 748 | 1.001 | 87 | 605 | ||
20 | B1 | 284 | 268 | 0.942 | 87 | 606 | ||
21 | B2 | 3127 | 2968 | 0.949 | 87 | 607 | ||
22 | B2 | 3038 | 2887 | 0.950 | 87 | 608 | ||
23 | B2 | 1489 | 1464 | 0.983 | 87 | 609 | ||
24 | B2 | 1409 | 1378 | 0.978 | 87 | 610 | ||
25 | B2 | 1360 | 1338 | 0.984 | 87 | 611 | ||
26 | B2 | 1086 | 1054 | 0.971 | 87 | 612 | ||
27 | B2 | 925 | 922 | 0.997 | 87 | 613 | ||
C4H8 | cyclobutane | 1 | A1 | 3116 | 2951 | 0.947 | 88 | 614 |
2 | A1 | 3073 | 2862 | 0.931 | 88 | 615 | ||
3 | A1 | 1513 | 1468 | 0.970 | 88 | 616 | ||
4 | A1 | 1172 | 1153 | 0.984 | 88 | 617 | ||
5 | A1 | 1033 | 1004 | 0.972 | 88 | 618 | ||
6 | A1 | 238 | 199 | 0.835 | 88 | 619 | ||
7 | A2 | 1242 | 1260 | 1.015 | 88 | 620 | ||
8 | A2 | 952 | 941 | 0.988 | 88 | 621 | ||
9 | B1 | 1260 | 1231 | 0.977 | 88 | 622 | ||
10 | B1 | 1160 | 1142 | 0.984 | 88 | 623 | ||
11 | B1 | 946 | 928 | 0.981 | 88 | 624 | ||
12 | B2 | 3142 | 2973 | 0.946 | 88 | 625 | ||
13 | B2 | 3063 | 2934 | 0.958 | 88 | 626 | ||
14 | B2 | 1475 | 1440 | 0.976 | 88 | 627 | ||
15 | B2 | 911 | 883 | 0.969 | 88 | 628 | ||
16 | B2 | 619 | 625 | 1.009 | 88 | 629 | ||
17 | E | 3127 | 2959 | 0.946 | 88 | 630 | ||
18 | E | 3065 | 2862 | 0.934 | 88 | 631 | ||
19 | E | 1469 | 1441 | 0.981 | 88 | 632 | ||
20 | E | 1289 | 1252 | 0.971 | 88 | 633 | ||
21 | E | 1243 | 1217 | 0.979 | 88 | 634 | ||
22 | E | 918 | 893 | 0.973 | 88 | 635 | ||
23 | E | 751 | 746 | 0.992 | 88 | 636 | ||
CH3CH2CH2CN | Butanenitrile | 1 | A' | 3141 | 2977 | 0.948 | 89 | 637 |
2 | A' | 3066 | 2895 | 0.944 | 89 | 638 | ||
3 | A' | 3061 | 2888 | 0.944 | 89 | 639 | ||
4 | A' | 3046 | 2883 | 0.946 | 89 | 640 | ||
5 | A' | 2276 | 2263 | 0.994 | 89 | 641 | ||
6 | A' | 1498 | 1472 | 0.982 | 89 | 642 | ||
7 | A' | 1484 | 1457 | 0.982 | 89 | 643 | ||
8 | A' | 1464 | 1438 | 0.982 | 89 | 644 | ||
9 | A' | 1416 | 1393 | 0.984 | 89 | 645 | ||
10 | A' | 1390 | 1346 | 0.968 | 89 | 646 | ||
11 | A' | 1294 | 1334 | 1.031 | 89 | 647 | ||
12 | A' | 1119 | 1100 | 0.983 | 89 | 648 | ||
13 | A' | 1074 | 1053 | 0.981 | 89 | 649 | ||
14 | A' | 963 | 920 | 0.955 | 89 | 650 | ||
15 | A' | 881 | 842 | 0.956 | 89 | 651 | ||
16 | A' | 515 | 551 | 1.071 | 89 | 652 | ||
17 | A' | 341 | 358 | 1.048 | 89 | 653 | ||
18 | A' | 161 | 89 | 654 | ||||
19 | A" | 3134 | 2986 | 0.953 | 89 | 655 | ||
20 | A" | 3119 | 2964 | 0.950 | 89 | 656 | ||
21 | A" | 3101 | 2950 | 0.951 | 89 | 657 | ||
22 | A" | 1490 | 1469 | 0.986 | 89 | 658 | ||
23 | A" | 1321 | 1267 | 0.959 | 89 | 659 | ||
24 | A" | 1255 | 1234 | 0.983 | 89 | 660 | ||
25 | A" | 1122 | 1083 | 0.965 | 89 | 661 | ||
26 | A" | 867 | 871 | 1.005 | 89 | 662 | ||
27 | A" | 741 | 764 | 1.031 | 89 | 663 | ||
28 | A" | 367 | 370 | 1.008 | 89 | 664 | ||
29 | A" | 246 | 89 | 665 | ||||
30 | A" | 99 | 89 | 666 | ||||
CH3CH2CH2CH3 | Butane | Ag | 425 | 1442 | 3.396 | 90 | 667 | |
Ag | 853 | 1151 | 1.349 | 90 | 668 | |||
Au | 1284 | 1257 | 0.979 | 90 | 669 | |||
Bg | 1490 | 1300 | 0.873 | 90 | 670 | |||
Bu | 3031 | 2870 | 0.947 | 90 | 671 | |||
Bu | 3039 | 2853 | 0.939 | 90 | 672 | |||
Bu | 3128 | 271 | 0.087 | 90 | 673 |
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150 | ![]() |
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100 | ![]() |
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50 | ![]() |
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0 | ![]() |
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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 |