2-Butenedioic acid, 1,4-bis(2,2,3,3,4,4,5,5-octafluoropentyl) ester NIST 08031410293D 1 1.00000 -2436.59631 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 42 41 0 0 0 0 0 0 0 0999 V2000 155.6968 49.5051 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 155.1925 50.4355 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 155.7653 48.0863 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 155.1331 51.8566 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 156.2854 47.3264 -1.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 155.4062 47.6466 0.8747 O 0 0 0 0 0 0 0 0 0 0 0 0 154.5904 52.6106 0.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 155.5227 52.2982 -1.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 151.0507 54.4785 3.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 152.2164 54.4899 2.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 150.1391 55.4179 3.3910 F 0 0 0 0 0 0 0 0 0 0 0 0 150.4629 53.2574 3.7251 F 0 0 0 0 0 0 0 0 0 0 0 0 151.8990 53.9725 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 152.6828 55.7662 2.6488 F 0 0 0 0 0 0 0 0 0 0 0 0 153.2074 53.7115 3.2455 F 0 0 0 0 0 0 0 0 0 0 0 0 152.9574 54.3154 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 151.7666 52.6264 1.3630 F 0 0 0 0 0 0 0 0 0 0 0 0 150.7175 54.5085 0.9037 F 0 0 0 0 0 0 0 0 0 0 0 0 154.4199 54.0023 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 152.5734 53.6422 -0.9063 F 0 0 0 0 0 0 0 0 0 0 0 0 152.8731 55.6512 -0.0424 F 0 0 0 0 0 0 0 0 0 0 0 0 160.6744 44.7313 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 159.7419 43.8132 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 161.8959 44.1444 0.6683 F 0 0 0 0 0 0 0 0 0 0 0 0 160.1975 44.8446 1.8950 F 0 0 0 0 0 0 0 0 0 0 0 0 158.2485 44.2331 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 160.2188 43.7524 -1.4488 F 0 0 0 0 0 0 0 0 0 0 0 0 159.7754 42.5695 0.3577 F 0 0 0 0 0 0 0 0 0 0 0 0 157.9554 45.6819 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 157.6302 43.3966 -1.1224 F 0 0 0 0 0 0 0 0 0 0 0 0 157.6918 44.0535 0.9804 F 0 0 0 0 0 0 0 0 0 0 0 0 156.4703 45.9395 -0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 158.4228 46.5224 0.2813 F 0 0 0 0 0 0 0 0 0 0 0 0 158.6706 45.9384 -1.8230 F 0 0 0 0 0 0 0 0 0 0 0 0 156.0685 49.7661 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 154.8177 50.1753 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 151.4399 54.6922 4.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 154.7438 54.5481 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 155.0049 54.3049 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 160.7624 45.7215 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 155.9001 45.6433 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 156.1436 45.3820 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 3 5 1 0 3 6 2 0 4 7 1 0 4 8 2 0 5 32 1 0 7 19 1 0 9 10 1 0 9 11 1 0 9 12 1 0 10 13 1 0 10 14 1 0 10 15 1 0 13 16 1 0 13 17 1 0 13 18 1 0 16 19 1 0 16 20 1 0 16 21 1 0 22 23 1 0 22 24 1 0 22 25 1 0 23 26 1 0 23 27 1 0 23 28 1 0 26 29 1 0 26 30 1 0 26 31 1 0 29 32 1 0 29 33 1 0 29 34 1 0 1 35 1 0 2 36 1 0 9 37 1 0 19 38 1 0 19 39 1 0 22 40 1 0 32 41 1 0 32 42 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2014-08-03 > U348797 > 2-Butenedioic acid, 1,4-bis(2,2,3,3,4,4,5,5-octafluoropentyl) ester 2-Butenedioic acid, bis(2,2,3,3,4,4,5,5-octafluoropentyl) ester > B3LYP/6-31G* > 1.9819 debye > -2436.59631473 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 4.3140 0.1867 11.6052 0.1830 14.4247 0.2308 19.8582 0.2222 22.5403 0.2146 30.5602 0.1533 35.9040 0.1028 45.2493 0.0814 50.6797 0.5627 61.1053 1.3381 64.8217 0.7225 80.9054 0.1046 85.0059 1.7445 91.3018 0.5567 116.5437 0.1568 135.1093 0.5416 140.8767 0.8102 155.4319 0.4045 159.2144 3.4526 175.6646 3.1837 185.7189 2.6143 201.9684 0.8349 219.7454 1.2477 221.4212 1.4819 234.6418 0.5170 240.3495 2.0476 242.8331 1.9382 251.8165 1.4353 258.1370 3.9042 269.5860 4.6489 284.0752 8.0616 296.0714 3.1516 301.4074 2.5301 304.5864 5.9643 315.4221 6.0657 328.4999 5.6800 336.5227 1.7590 342.7277 10.7122 357.5152 0.5602 372.9856 1.8620 376.6192 1.7329 384.1143 3.8219 395.1017 33.2267 436.8013 3.5294 446.3621 4.3643 478.8648 0.4647 514.5202 10.6130 527.7778 48.3527 536.1679 16.1604 544.9002 13.6344 550.2311 14.6597 565.5575 8.3427 584.1123 46.1656 602.4858 29.7934 629.2756 1.6239 633.0660 4.0567 654.4239 9.8392 656.1178 15.9142 666.4337 8.1692 690.1170 12.2826 710.4191 14.5302 748.7457 15.9266 767.4877 9.1338 782.0690 117.6579 818.9123 23.6593 895.0872 17.8975 919.4499 6.2395 921.0574 170.4936 955.3898 25.2923 979.0471 82.4913 1007.0865 26.8085 1029.9216 28.9217 1031.5868 29.8629 1061.7580 53.1711 1071.2765 53.4039 1087.2404 59.7774 1143.4858 9.4679 1154.2510 23.2811 1159.0285 456.6268 1164.1142 1.5891 1164.9011 76.8961 1172.2219 240.8300 1175.1042 363.8796 1184.4295 61.4204 1196.0287 172.7089 1202.5401 114.8281 1202.8699 92.2776 1207.3486 298.7798 1212.6825 357.7668 1216.1015 58.7875 1227.7651 29.5471 1242.1996 43.7397 1273.5014 71.5328 1292.7681 11.3154 1311.6088 193.6877 1315.3241 119.3149 1318.4586 78.0364 1330.8575 348.9134 1339.5453 100.9246 1342.7270 44.4620 1364.7565 81.7197 1409.8256 28.1861 1412.2837 13.9096 1427.2987 30.3874 1434.7169 38.7663 1442.8039 20.5504 1445.3592 16.5681 1500.9885 15.6313 1512.5135 15.1461 1728.0374 0.0633 1818.1445 323.5965 1825.6535 0.0076 3100.3745 28.3243 3119.2440 19.5698 3121.3779 15.5289 3141.8200 22.2647 3184.1263 1.1296 3184.3082 0.8199 3230.7432 0.0046 3233.3733 0.5716 > 0.31255 GHz 0.02853 GHz 0.02798 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$