NIST 08041412463D 1 1.00000 -662.46779 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 42 43 0 0 0 0 0 0 0 0999 V2000 -0.8220 1.9192 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7036 0.4601 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 -0.0410 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 2.7615 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 2.3475 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4729 0.7932 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 0.2031 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 1.1192 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7339 2.4600 -1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2336 2.7516 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 0.4547 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7954 3.1092 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 0.6321 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3049 -1.5035 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6216 -0.8492 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5146 1.4200 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1617 0.1582 -2.3089 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8811 2.2038 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 2.1254 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4919 -0.2072 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 3.8265 -0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6914 2.6594 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9668 -0.7663 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 0.0033 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1341 1.3238 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1991 3.2854 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 2.4258 -2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 2.2197 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 3.8209 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 4.1937 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 2.8536 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8265 2.8833 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6265 -1.9990 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 -2.0479 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 -1.6266 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6376 -0.6863 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8783 -1.6175 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6055 -1.2423 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6491 1.6913 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4455 0.9457 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3753 2.3365 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9939 -0.2275 -2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 5 10 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 6 5 1 0 8 11 1 0 5 12 1 0 2 1 1 0 6 13 1 0 1 4 1 0 3 14 1 0 3 2 2 0 11 15 1 0 6 3 1 0 11 16 1 0 4 5 1 0 11 17 1 0 1 18 1 0 1 19 1 0 2 20 1 0 4 21 1 0 4 22 1 0 7 23 1 0 7 24 1 0 8 25 1 0 9 26 1 0 9 27 1 0 10 28 1 0 10 29 1 0 12 30 1 0 12 31 1 0 12 32 1 0 14 33 1 0 14 34 1 0 14 35 1 0 15 36 1 0 15 37 1 0 15 38 1 0 16 39 1 0 16 40 1 0 16 41 1 0 17 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. > 2014-08-04 > R239615 > B3LYP/6-31G* > 1.7214 debye > -662.467794101 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 38.7781 0.2268 70.5543 0.4360 81.5775 0.5407 124.0135 0.1850 156.5496 0.7863 197.2999 0.0497 214.8321 0.5339 220.5961 0.1512 242.5595 1.1976 250.6102 2.5730 252.1913 1.4826 265.5696 0.0229 275.1471 0.4946 289.5212 85.9875 306.0257 2.0898 330.1775 1.5646 335.3212 2.4553 357.3357 7.0752 370.2999 0.4559 385.5941 0.9403 424.0015 1.2383 442.6630 0.0788 456.1441 1.9384 474.3345 3.1695 492.8139 1.9841 499.7100 1.9262 547.9334 8.2277 592.7302 0.9156 614.4546 0.1175 652.0472 2.5739 712.9257 1.7104 763.3936 1.6825 812.1273 11.2891 827.0052 1.9596 857.5299 5.8497 862.1539 2.4587 898.1314 0.6424 921.0931 5.7571 930.2115 1.0998 948.4947 10.8861 952.5511 8.3755 968.7461 0.3994 972.9577 1.2312 983.3682 3.3813 1010.0143 1.2195 1026.4832 0.7568 1036.8730 1.3157 1044.3214 2.5383 1055.9222 2.2181 1064.5297 1.3027 1078.5304 2.3835 1101.3447 7.0485 1118.0668 2.7194 1136.5950 23.0602 1152.4115 4.7396 1162.2563 48.5799 1178.6372 1.9199 1188.7475 2.4465 1197.2830 13.9919 1214.7070 9.7253 1226.9629 16.2390 1252.1192 0.9663 1281.9938 4.7539 1286.5600 2.8737 1320.8896 4.5560 1329.6139 1.7725 1341.7764 1.8142 1359.4215 0.9943 1360.1790 8.5492 1378.1234 17.9040 1383.8013 3.1444 1386.3138 11.5732 1396.5266 2.1611 1398.5507 3.9602 1406.1253 9.4189 1421.6095 4.1412 1426.4592 9.1566 1440.7040 9.6356 1443.6816 6.7708 1444.6192 3.2094 1511.4481 4.3679 1512.3866 4.1025 1512.8875 0.3248 1516.4185 1.5873 1520.1548 2.6246 1522.0176 1.1644 1525.5043 6.5096 1526.3727 3.2920 1530.7067 0.7837 1530.7410 1.9224 1537.4840 1.2907 1545.6861 10.0470 1547.9348 1.6530 1746.4944 2.4341 2981.4883 25.4523 3011.8733 23.4040 3015.7618 17.6710 3025.5046 18.6359 3029.1324 34.5093 3035.3046 33.8272 3038.6653 10.2310 3041.3051 34.1912 3045.9559 46.7162 3053.2830 60.1694 3054.4120 35.6750 3065.4199 29.4629 3066.4683 7.4905 3074.9018 33.7011 3077.9471 44.8356 3096.8570 1.6056 3097.8399 41.1894 3103.8599 9.2607 3105.9786 84.8032 3113.4655 30.1878 3119.1502 30.7741 3127.8162 39.6164 3144.3805 23.1250 3146.8891 23.8724 3149.3817 44.1956 3734.2349 6.1190 > 0.86831 GHz 0.35422 GHz 0.29884 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$